XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:14:26 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_14.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3324.3 COOR>REMARK E-NOE_restraints: 41.6964 COOR>REMARK E-CDIH_restraints: 3.09612 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.394048E-02 COOR>REMARK RMS-CDIH_restraints: 0.52412 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 27 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:25:55 created by user: COOR>ATOM 1 HA MET 1 2.699 -0.878 -1.270 1.00 0.00 COOR>ATOM 2 CB MET 1 1.101 -0.040 -2.426 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:02:08 $ X-PLOR>!$RCSfile: waterrefine14.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 52.117000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.881000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 45.653000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.053000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.791000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -57.818000 X-PLOR>evaluate ($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= 2002(MAXA= 36000) NBOND= 2013(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2224(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 216(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2227(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2875(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2227(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2875(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2227(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2875(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2236(MAXA= 36000) NBOND= 2169(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 220(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2884(MAXA= 36000) NBOND= 2601(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2302(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2320(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2968(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2350(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 258(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2998(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2461(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3775(MAXT= 36000) NGRP= 295(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3109(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 511(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2635(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3283(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2635(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3283(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2917(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3565(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3430(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4078(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3101(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 4401(MAXT= 36000) NGRP= 921(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 4401(MAXT= 36000) NGRP= 921(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3691(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 4401(MAXT= 36000) NGRP= 921(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3886(MAXA= 36000) NBOND= 3269(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 770(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4534(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4466(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3952(MAXA= 36000) NBOND= 3313(MAXB= 36000) NTHETA= 4272(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4600(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4488(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4156(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4804(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4556(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4216(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4864(MAXA= 36000) NBOND= 3921(MAXB= 36000) NTHETA= 4576(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4438(MAXA= 36000) NBOND= 3637(MAXB= 36000) NTHETA= 4434(MAXT= 36000) NGRP= 954(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5086(MAXA= 36000) NBOND= 4069(MAXB= 36000) NTHETA= 4650(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4442(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4658(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4442(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4658(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4725(MAXT= 36000) NGRP= 1245(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4526(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5362(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 4742(MAXT= 36000) NGRP= 1262(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4879(MAXA= 36000) NBOND= 3931(MAXB= 36000) NTHETA= 4581(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5527(MAXA= 36000) NBOND= 4363(MAXB= 36000) NTHETA= 4797(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4879(MAXA= 36000) NBOND= 3931(MAXB= 36000) NTHETA= 4581(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5527(MAXA= 36000) NBOND= 4363(MAXB= 36000) NTHETA= 4797(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4879(MAXA= 36000) NBOND= 3931(MAXB= 36000) NTHETA= 4581(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5527(MAXA= 36000) NBOND= 4363(MAXB= 36000) NTHETA= 4797(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5554(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 4806(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5074(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4646(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5722(MAXA= 36000) NBOND= 4493(MAXB= 36000) NTHETA= 4862(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5086(MAXA= 36000) NBOND= 4069(MAXB= 36000) NTHETA= 4650(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5086(MAXA= 36000) NBOND= 4069(MAXB= 36000) NTHETA= 4650(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5086(MAXA= 36000) NBOND= 4069(MAXB= 36000) NTHETA= 4650(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 4866(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 4091(MAXB= 36000) NTHETA= 4661(MAXT= 36000) NGRP= 1181(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5131(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5131(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5131(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5182(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4682(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5830(MAXA= 36000) NBOND= 4565(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5506(MAXA= 36000) NBOND= 4349(MAXB= 36000) NTHETA= 4790(MAXT= 36000) NGRP= 1310(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6154(MAXA= 36000) NBOND= 4781(MAXB= 36000) NTHETA= 5006(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5506(MAXA= 36000) NBOND= 4349(MAXB= 36000) NTHETA= 4790(MAXT= 36000) NGRP= 1310(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6154(MAXA= 36000) NBOND= 4781(MAXB= 36000) NTHETA= 5006(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5506(MAXA= 36000) NBOND= 4349(MAXB= 36000) NTHETA= 4790(MAXT= 36000) NGRP= 1310(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6154(MAXA= 36000) NBOND= 4781(MAXB= 36000) NTHETA= 5006(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5596(MAXA= 36000) NBOND= 4409(MAXB= 36000) NTHETA= 4820(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6244(MAXA= 36000) NBOND= 4841(MAXB= 36000) NTHETA= 5036(MAXT= 36000) NGRP= 1556(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6427(MAXA= 36000) NBOND= 4963(MAXB= 36000) NTHETA= 5097(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5899(MAXA= 36000) NBOND= 4611(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1441(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6547(MAXA= 36000) NBOND= 5043(MAXB= 36000) NTHETA= 5137(MAXT= 36000) NGRP= 1657(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5899(MAXA= 36000) NBOND= 4611(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1441(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6547(MAXA= 36000) NBOND= 5043(MAXB= 36000) NTHETA= 5137(MAXT= 36000) NGRP= 1657(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5899(MAXA= 36000) NBOND= 4611(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1441(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6547(MAXA= 36000) NBOND= 5043(MAXB= 36000) NTHETA= 5137(MAXT= 36000) NGRP= 1657(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6586(MAXA= 36000) NBOND= 5069(MAXB= 36000) NTHETA= 5150(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 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= 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) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5944 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 3 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 6 atoms have been selected out of 5944 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 5944 SELRPN: 2 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN: 1 atoms have been selected out of 5944 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 5944 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5944 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5944 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5944 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3984 atoms have been selected out of 5944 SELRPN: 3984 atoms have been selected out of 5944 SELRPN: 3984 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5944 SELRPN: 1960 atoms have been selected out of 5944 SELRPN: 1960 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11952 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 566647 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11481.348 grad(E)=15.963 E(BOND)=269.712 E(ANGL)=103.749 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1125.545 E(ELEC)=-13977.682 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11571.543 grad(E)=14.996 E(BOND)=273.679 E(ANGL)=109.566 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1116.886 E(ELEC)=-14069.003 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11737.536 grad(E)=14.403 E(BOND)=374.977 E(ANGL)=254.306 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1082.797 E(ELEC)=-14446.945 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11924.517 grad(E)=13.539 E(BOND)=515.177 E(ANGL)=167.729 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1058.380 E(ELEC)=-14663.132 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12005.937 grad(E)=13.790 E(BOND)=777.886 E(ANGL)=114.119 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1031.550 E(ELEC)=-14926.821 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12266.670 grad(E)=13.488 E(BOND)=824.615 E(ANGL)=117.073 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1034.869 E(ELEC)=-15240.556 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12435.055 grad(E)=14.830 E(BOND)=1169.067 E(ANGL)=140.852 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1058.067 E(ELEC)=-15800.370 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12847.345 grad(E)=16.964 E(BOND)=1010.786 E(ANGL)=212.070 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1120.801 E(ELEC)=-16188.331 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12848.160 grad(E)=16.666 E(BOND)=1010.900 E(ANGL)=199.219 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1116.577 E(ELEC)=-16172.185 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13299.614 grad(E)=15.025 E(BOND)=962.413 E(ANGL)=184.111 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1186.050 E(ELEC)=-16629.517 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13299.791 grad(E)=14.949 E(BOND)=960.494 E(ANGL)=179.356 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1183.961 E(ELEC)=-16620.930 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13463.315 grad(E)=14.109 E(BOND)=682.149 E(ANGL)=160.227 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1174.223 E(ELEC)=-16477.244 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13473.429 grad(E)=13.512 E(BOND)=721.339 E(ANGL)=137.654 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1175.666 E(ELEC)=-16505.417 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13551.866 grad(E)=13.143 E(BOND)=624.539 E(ANGL)=119.003 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1171.994 E(ELEC)=-16464.731 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13573.231 grad(E)=13.437 E(BOND)=564.627 E(ANGL)=125.090 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1169.434 E(ELEC)=-16429.711 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13641.775 grad(E)=13.752 E(BOND)=488.261 E(ANGL)=220.574 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1151.873 E(ELEC)=-16499.811 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13645.644 grad(E)=13.421 E(BOND)=499.483 E(ANGL)=189.376 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1154.800 E(ELEC)=-16486.632 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13759.086 grad(E)=13.295 E(BOND)=450.677 E(ANGL)=183.571 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1143.074 E(ELEC)=-16533.736 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13867.557 grad(E)=14.151 E(BOND)=461.945 E(ANGL)=185.296 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1131.150 E(ELEC)=-16643.277 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567011 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14097.325 grad(E)=14.565 E(BOND)=651.764 E(ANGL)=162.632 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1095.319 E(ELEC)=-17004.369 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14097.504 grad(E)=14.633 E(BOND)=660.346 E(ANGL)=164.767 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1094.864 E(ELEC)=-17014.809 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14202.162 grad(E)=14.275 E(BOND)=958.978 E(ANGL)=163.915 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1053.989 E(ELEC)=-17376.373 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14246.095 grad(E)=13.230 E(BOND)=817.743 E(ANGL)=122.130 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1065.773 E(ELEC)=-17249.070 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14295.858 grad(E)=13.045 E(BOND)=756.885 E(ANGL)=121.582 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1061.134 E(ELEC)=-17232.788 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-14324.691 grad(E)=13.261 E(BOND)=701.698 E(ANGL)=129.734 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1054.613 E(ELEC)=-17208.063 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-14388.531 grad(E)=13.948 E(BOND)=614.685 E(ANGL)=176.393 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1062.763 E(ELEC)=-17239.700 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14391.622 grad(E)=13.596 E(BOND)=626.316 E(ANGL)=157.993 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1060.867 E(ELEC)=-17234.127 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14486.222 grad(E)=13.445 E(BOND)=586.958 E(ANGL)=161.915 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1080.912 E(ELEC)=-17313.337 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14506.497 grad(E)=13.786 E(BOND)=589.473 E(ANGL)=180.033 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1102.410 E(ELEC)=-17375.741 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14550.351 grad(E)=14.356 E(BOND)=563.625 E(ANGL)=168.993 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1116.607 E(ELEC)=-17396.904 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14577.239 grad(E)=13.229 E(BOND)=567.345 E(ANGL)=136.226 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1110.585 E(ELEC)=-17388.725 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14632.984 grad(E)=13.052 E(BOND)=580.472 E(ANGL)=131.253 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1116.370 E(ELEC)=-17458.407 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567350 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14705.966 grad(E)=13.752 E(BOND)=704.457 E(ANGL)=161.558 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1145.672 E(ELEC)=-17714.982 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14710.656 grad(E)=13.394 E(BOND)=671.185 E(ANGL)=147.072 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1138.991 E(ELEC)=-17665.233 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-14788.308 grad(E)=14.044 E(BOND)=816.117 E(ANGL)=169.690 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1190.892 E(ELEC)=-17962.336 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-14799.072 grad(E)=13.490 E(BOND)=764.711 E(ANGL)=147.518 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1174.493 E(ELEC)=-17883.123 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14908.438 grad(E)=13.211 E(BOND)=731.488 E(ANGL)=130.672 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1223.303 E(ELEC)=-17991.230 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-14913.490 grad(E)=13.432 E(BOND)=733.868 E(ANGL)=137.423 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1238.935 E(ELEC)=-18021.045 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-14973.237 grad(E)=13.648 E(BOND)=690.733 E(ANGL)=165.363 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1310.113 E(ELEC)=-18136.775 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-14987.105 grad(E)=13.208 E(BOND)=689.699 E(ANGL)=141.400 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1286.444 E(ELEC)=-18101.977 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5944 X-PLOR> vector do (refx=x) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5944 SELRPN: 0 atoms have been selected out of 5944 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17832 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 567636 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 =-14987.105 grad(E)=13.208 E(BOND)=689.699 E(ANGL)=141.400 | | E(DIHE)=917.038 E(IMPR)=35.498 E(VDW )=1286.444 E(ELEC)=-18101.977 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15000.182 grad(E)=12.947 E(BOND)=679.204 E(ANGL)=140.444 | | E(DIHE)=916.995 E(IMPR)=35.400 E(VDW )=1284.987 E(ELEC)=-18101.870 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=41.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15106.106 grad(E)=10.655 E(BOND)=595.252 E(ANGL)=132.795 | | E(DIHE)=916.607 E(IMPR)=34.553 E(VDW )=1272.038 E(ELEC)=-18100.903 | | E(HARM)=0.045 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=40.780 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15321.833 grad(E)=5.834 E(BOND)=450.566 E(ANGL)=120.006 | | E(DIHE)=914.865 E(IMPR)=31.394 E(VDW )=1217.131 E(ELEC)=-18096.490 | | E(HARM)=1.144 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=37.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15428.520 grad(E)=4.252 E(BOND)=404.617 E(ANGL)=116.168 | | E(DIHE)=913.346 E(IMPR)=28.810 E(VDW )=1174.299 E(ELEC)=-18103.158 | | E(HARM)=1.667 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=33.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15498.132 grad(E)=6.186 E(BOND)=414.481 E(ANGL)=121.734 | | E(DIHE)=910.803 E(IMPR)=26.418 E(VDW )=1108.157 E(ELEC)=-18114.202 | | E(HARM)=3.577 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=28.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-15704.963 grad(E)=4.933 E(BOND)=379.816 E(ANGL)=133.290 | | E(DIHE)=905.880 E(IMPR)=22.055 E(VDW )=992.014 E(ELEC)=-18170.685 | | E(HARM)=9.886 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=17.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15710.758 grad(E)=5.890 E(BOND)=394.846 E(ANGL)=143.291 | | E(DIHE)=904.954 E(IMPR)=22.069 E(VDW )=972.047 E(ELEC)=-18181.801 | | E(HARM)=11.756 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=15.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15813.242 grad(E)=7.374 E(BOND)=409.232 E(ANGL)=195.661 | | E(DIHE)=898.687 E(IMPR)=31.855 E(VDW )=867.459 E(ELEC)=-18265.493 | | E(HARM)=28.086 E(CDIH)=12.549 E(NCS )=0.000 E(NOE )=8.722 | | 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= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-15835.874 grad(E)=5.252 E(BOND)=367.024 E(ANGL)=172.040 | | E(DIHE)=900.482 E(IMPR)=28.164 E(VDW )=895.183 E(ELEC)=-18240.727 | | E(HARM)=22.218 E(CDIH)=9.543 E(NCS )=0.000 E(NOE )=10.199 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-15956.549 grad(E)=3.984 E(BOND)=334.363 E(ANGL)=191.316 | | E(DIHE)=897.055 E(IMPR)=31.675 E(VDW )=848.695 E(ELEC)=-18309.398 | | E(HARM)=33.174 E(CDIH)=7.922 E(NCS )=0.000 E(NOE )=8.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15958.607 grad(E)=4.512 E(BOND)=341.622 E(ANGL)=196.549 | | E(DIHE)=896.554 E(IMPR)=32.291 E(VDW )=842.478 E(ELEC)=-18319.540 | | E(HARM)=35.057 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=8.503 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-16050.497 grad(E)=4.040 E(BOND)=369.515 E(ANGL)=234.920 | | E(DIHE)=893.262 E(IMPR)=39.641 E(VDW )=799.279 E(ELEC)=-18456.996 | | E(HARM)=53.222 E(CDIH)=9.017 E(NCS )=0.000 E(NOE )=7.643 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16050.513 grad(E)=3.987 E(BOND)=368.364 E(ANGL)=234.149 | | E(DIHE)=893.305 E(IMPR)=39.526 E(VDW )=799.780 E(ELEC)=-18455.189 | | E(HARM)=52.949 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=7.647 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-16139.105 grad(E)=3.276 E(BOND)=396.217 E(ANGL)=238.764 | | E(DIHE)=891.134 E(IMPR)=44.550 E(VDW )=765.880 E(ELEC)=-18558.134 | | E(HARM)=69.585 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=7.467 | | 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-16145.381 grad(E)=4.141 E(BOND)=422.083 E(ANGL)=244.784 | | E(DIHE)=890.400 E(IMPR)=46.594 E(VDW )=755.522 E(ELEC)=-18593.770 | | E(HARM)=76.164 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16210.954 grad(E)=5.032 E(BOND)=467.065 E(ANGL)=236.435 | | E(DIHE)=887.529 E(IMPR)=51.359 E(VDW )=726.530 E(ELEC)=-18690.096 | | E(HARM)=98.871 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=8.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-16217.738 grad(E)=3.725 E(BOND)=440.666 E(ANGL)=234.352 | | E(DIHE)=888.178 E(IMPR)=49.962 E(VDW )=732.661 E(ELEC)=-18667.536 | | E(HARM)=93.022 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=7.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16292.265 grad(E)=2.753 E(BOND)=418.027 E(ANGL)=230.767 | | E(DIHE)=886.814 E(IMPR)=52.303 E(VDW )=723.685 E(ELEC)=-18723.231 | | E(HARM)=108.169 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=8.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-16298.857 grad(E)=3.574 E(BOND)=423.588 E(ANGL)=234.935 | | E(DIHE)=886.314 E(IMPR)=53.766 E(VDW )=720.873 E(ELEC)=-18745.308 | | E(HARM)=114.887 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=8.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-16358.563 grad(E)=4.004 E(BOND)=382.550 E(ANGL)=224.586 | | E(DIHE)=886.021 E(IMPR)=55.404 E(VDW )=721.851 E(ELEC)=-18774.840 | | E(HARM)=131.853 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=10.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16361.040 grad(E)=3.272 E(BOND)=380.579 E(ANGL)=223.812 | | E(DIHE)=886.051 E(IMPR)=54.840 E(VDW )=721.416 E(ELEC)=-18769.932 | | E(HARM)=128.729 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=10.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16408.548 grad(E)=3.253 E(BOND)=355.572 E(ANGL)=205.586 | | E(DIHE)=886.027 E(IMPR)=55.285 E(VDW )=729.146 E(ELEC)=-18792.096 | | E(HARM)=137.041 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=12.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16408.841 grad(E)=3.018 E(BOND)=354.734 E(ANGL)=206.130 | | E(DIHE)=886.024 E(IMPR)=55.172 E(VDW )=728.504 E(ELEC)=-18790.487 | | E(HARM)=136.356 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=12.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16462.306 grad(E)=2.619 E(BOND)=348.968 E(ANGL)=195.499 | | E(DIHE)=885.917 E(IMPR)=54.744 E(VDW )=736.384 E(ELEC)=-18843.160 | | E(HARM)=143.834 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=13.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-16466.940 grad(E)=3.459 E(BOND)=357.059 E(ANGL)=195.792 | | E(DIHE)=885.893 E(IMPR)=54.854 E(VDW )=739.950 E(ELEC)=-18864.094 | | E(HARM)=147.231 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=13.846 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-16525.382 grad(E)=3.309 E(BOND)=365.975 E(ANGL)=182.513 | | E(DIHE)=885.634 E(IMPR)=53.246 E(VDW )=750.374 E(ELEC)=-18943.971 | | E(HARM)=161.232 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=15.325 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16525.386 grad(E)=3.335 E(BOND)=366.345 E(ANGL)=182.527 | | E(DIHE)=885.632 E(IMPR)=53.239 E(VDW )=750.472 E(ELEC)=-18944.627 | | E(HARM)=161.360 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=15.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16577.278 grad(E)=3.217 E(BOND)=392.849 E(ANGL)=178.008 | | E(DIHE)=884.204 E(IMPR)=51.902 E(VDW )=759.191 E(ELEC)=-19038.185 | | E(HARM)=176.499 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=16.140 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16577.358 grad(E)=3.096 E(BOND)=390.489 E(ANGL)=177.720 | | E(DIHE)=884.254 E(IMPR)=51.919 E(VDW )=758.808 E(ELEC)=-19034.643 | | E(HARM)=175.871 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=16.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16624.497 grad(E)=2.780 E(BOND)=411.567 E(ANGL)=188.108 | | E(DIHE)=882.249 E(IMPR)=51.425 E(VDW )=766.070 E(ELEC)=-19133.328 | | E(HARM)=191.474 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=15.676 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16624.545 grad(E)=2.869 E(BOND)=413.307 E(ANGL)=188.781 | | E(DIHE)=882.185 E(IMPR)=51.431 E(VDW )=766.347 E(ELEC)=-19136.593 | | E(HARM)=192.028 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=15.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16664.112 grad(E)=2.907 E(BOND)=413.859 E(ANGL)=187.011 | | E(DIHE)=880.522 E(IMPR)=51.091 E(VDW )=773.259 E(ELEC)=-19193.615 | | E(HARM)=205.905 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=14.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16664.113 grad(E)=2.898 E(BOND)=413.774 E(ANGL)=186.993 | | E(DIHE)=880.527 E(IMPR)=51.090 E(VDW )=773.236 E(ELEC)=-19193.445 | | E(HARM)=205.861 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=15.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16709.640 grad(E)=2.632 E(BOND)=403.087 E(ANGL)=185.724 | | E(DIHE)=878.375 E(IMPR)=50.582 E(VDW )=779.986 E(ELEC)=-19242.032 | | E(HARM)=217.114 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=14.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16711.334 grad(E)=3.128 E(BOND)=406.601 E(ANGL)=187.471 | | E(DIHE)=877.888 E(IMPR)=50.655 E(VDW )=781.816 E(ELEC)=-19253.430 | | E(HARM)=220.056 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=14.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16751.506 grad(E)=3.259 E(BOND)=403.185 E(ANGL)=205.362 | | E(DIHE)=875.152 E(IMPR)=51.079 E(VDW )=789.298 E(ELEC)=-19327.800 | | E(HARM)=234.789 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=14.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16752.451 grad(E)=2.809 E(BOND)=399.673 E(ANGL)=201.291 | | E(DIHE)=875.500 E(IMPR)=50.931 E(VDW )=788.165 E(ELEC)=-19317.985 | | E(HARM)=232.671 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=14.221 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16789.301 grad(E)=2.345 E(BOND)=382.155 E(ANGL)=200.742 | | E(DIHE)=874.150 E(IMPR)=51.316 E(VDW )=794.932 E(ELEC)=-19351.955 | | E(HARM)=243.468 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=13.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16789.624 grad(E)=2.570 E(BOND)=382.850 E(ANGL)=201.384 | | E(DIHE)=874.018 E(IMPR)=51.394 E(VDW )=795.701 E(ELEC)=-19355.465 | | E(HARM)=244.672 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=13.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17832 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17034.297 grad(E)=2.671 E(BOND)=382.850 E(ANGL)=201.384 | | E(DIHE)=874.018 E(IMPR)=51.394 E(VDW )=795.701 E(ELEC)=-19355.465 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=13.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17043.145 grad(E)=2.113 E(BOND)=378.341 E(ANGL)=199.435 | | E(DIHE)=873.941 E(IMPR)=51.523 E(VDW )=795.316 E(ELEC)=-19357.415 | | E(HARM)=0.005 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=13.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-17055.987 grad(E)=2.122 E(BOND)=377.821 E(ANGL)=194.627 | | E(DIHE)=873.692 E(IMPR)=51.991 E(VDW )=794.090 E(ELEC)=-19363.917 | | E(HARM)=0.103 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=13.583 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17077.371 grad(E)=1.681 E(BOND)=379.432 E(ANGL)=188.189 | | E(DIHE)=873.469 E(IMPR)=52.610 E(VDW )=792.072 E(ELEC)=-19378.583 | | E(HARM)=0.289 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=13.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17087.191 grad(E)=2.700 E(BOND)=394.159 E(ANGL)=183.342 | | E(DIHE)=873.208 E(IMPR)=53.573 E(VDW )=789.804 E(ELEC)=-19397.295 | | E(HARM)=0.782 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=12.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-17123.987 grad(E)=2.112 E(BOND)=402.482 E(ANGL)=182.821 | | E(DIHE)=872.709 E(IMPR)=56.014 E(VDW )=783.274 E(ELEC)=-19439.732 | | E(HARM)=2.474 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=12.378 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17125.136 grad(E)=2.481 E(BOND)=408.073 E(ANGL)=184.482 | | E(DIHE)=872.620 E(IMPR)=56.644 E(VDW )=782.091 E(ELEC)=-19448.615 | | E(HARM)=2.983 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=12.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17155.968 grad(E)=2.395 E(BOND)=410.421 E(ANGL)=195.164 | | E(DIHE)=871.637 E(IMPR)=59.714 E(VDW )=773.186 E(ELEC)=-19487.658 | | E(HARM)=6.240 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=12.100 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17156.002 grad(E)=2.317 E(BOND)=409.660 E(ANGL)=194.584 | | E(DIHE)=871.667 E(IMPR)=59.600 E(VDW )=773.444 E(ELEC)=-19486.404 | | E(HARM)=6.110 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=12.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17182.058 grad(E)=2.207 E(BOND)=402.218 E(ANGL)=208.187 | | E(DIHE)=870.682 E(IMPR)=61.957 E(VDW )=768.140 E(ELEC)=-19517.107 | | E(HARM)=9.978 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=11.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.079 grad(E)=2.146 E(BOND)=401.894 E(ANGL)=207.674 | | E(DIHE)=870.708 E(IMPR)=61.885 E(VDW )=768.268 E(ELEC)=-19516.255 | | E(HARM)=9.853 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=11.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17206.145 grad(E)=1.948 E(BOND)=388.383 E(ANGL)=219.810 | | E(DIHE)=869.840 E(IMPR)=63.668 E(VDW )=767.518 E(ELEC)=-19542.988 | | E(HARM)=14.040 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=11.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-17206.311 grad(E)=2.109 E(BOND)=388.589 E(ANGL)=221.220 | | E(DIHE)=869.764 E(IMPR)=63.849 E(VDW )=767.500 E(ELEC)=-19545.400 | | E(HARM)=14.472 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=11.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17231.944 grad(E)=2.256 E(BOND)=378.210 E(ANGL)=232.027 | | E(DIHE)=868.060 E(IMPR)=65.928 E(VDW )=769.021 E(ELEC)=-19578.562 | | E(HARM)=20.098 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=11.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17232.134 grad(E)=2.463 E(BOND)=378.821 E(ANGL)=233.460 | | E(DIHE)=867.902 E(IMPR)=66.137 E(VDW )=769.221 E(ELEC)=-19581.691 | | E(HARM)=20.699 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=11.157 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17264.180 grad(E)=1.993 E(BOND)=374.593 E(ANGL)=246.088 | | E(DIHE)=866.208 E(IMPR)=67.791 E(VDW )=773.429 E(ELEC)=-19633.873 | | E(HARM)=28.278 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=10.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.178 grad(E)=2.508 E(BOND)=378.840 E(ANGL)=251.911 | | E(DIHE)=865.678 E(IMPR)=68.380 E(VDW )=775.005 E(ELEC)=-19650.649 | | E(HARM)=31.067 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=10.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17303.145 grad(E)=2.612 E(BOND)=395.460 E(ANGL)=268.683 | | E(DIHE)=863.687 E(IMPR)=70.091 E(VDW )=782.705 E(ELEC)=-19742.371 | | E(HARM)=43.942 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=11.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17303.393 grad(E)=2.834 E(BOND)=399.063 E(ANGL)=270.756 | | E(DIHE)=863.514 E(IMPR)=70.268 E(VDW )=783.473 E(ELEC)=-19750.578 | | E(HARM)=45.234 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=11.245 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17346.952 grad(E)=2.572 E(BOND)=418.222 E(ANGL)=283.256 | | E(DIHE)=861.497 E(IMPR)=71.435 E(VDW )=793.452 E(ELEC)=-19852.186 | | E(HARM)=62.453 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=11.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17348.280 grad(E)=3.045 E(BOND)=427.732 E(ANGL)=287.269 | | E(DIHE)=861.086 E(IMPR)=71.750 E(VDW )=795.842 E(ELEC)=-19873.665 | | E(HARM)=66.523 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=11.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17395.884 grad(E)=2.688 E(BOND)=446.139 E(ANGL)=294.104 | | E(DIHE)=859.128 E(IMPR)=72.494 E(VDW )=813.717 E(ELEC)=-19987.988 | | E(HARM)=91.698 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=12.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.032 grad(E)=2.833 E(BOND)=449.134 E(ANGL)=294.905 | | E(DIHE)=859.015 E(IMPR)=72.564 E(VDW )=814.937 E(ELEC)=-19994.837 | | E(HARM)=93.353 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=12.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17444.146 grad(E)=2.689 E(BOND)=441.283 E(ANGL)=291.163 | | E(DIHE)=857.653 E(IMPR)=72.745 E(VDW )=837.130 E(ELEC)=-20077.676 | | E(HARM)=118.910 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=12.325 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17445.500 grad(E)=3.162 E(BOND)=445.604 E(ANGL)=291.617 | | E(DIHE)=857.389 E(IMPR)=72.840 E(VDW )=842.143 E(ELEC)=-20094.444 | | E(HARM)=124.520 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=12.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17497.830 grad(E)=2.895 E(BOND)=417.183 E(ANGL)=286.647 | | E(DIHE)=855.376 E(IMPR)=72.744 E(VDW )=865.697 E(ELEC)=-20171.158 | | E(HARM)=158.566 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=13.217 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.037 grad(E)=3.078 E(BOND)=417.598 E(ANGL)=286.906 | | E(DIHE)=855.244 E(IMPR)=72.760 E(VDW )=867.366 E(ELEC)=-20176.357 | | E(HARM)=161.050 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=13.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17542.148 grad(E)=3.010 E(BOND)=408.457 E(ANGL)=280.465 | | E(DIHE)=854.050 E(IMPR)=73.067 E(VDW )=879.068 E(ELEC)=-20252.058 | | E(HARM)=197.918 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=14.526 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17542.620 grad(E)=2.719 E(BOND)=406.238 E(ANGL)=280.164 | | E(DIHE)=854.157 E(IMPR)=73.003 E(VDW )=877.757 E(ELEC)=-20244.899 | | E(HARM)=194.227 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=14.390 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17576.840 grad(E)=2.353 E(BOND)=407.843 E(ANGL)=272.555 | | E(DIHE)=853.406 E(IMPR)=73.400 E(VDW )=884.218 E(ELEC)=-20306.169 | | E(HARM)=220.791 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=14.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17576.849 grad(E)=2.315 E(BOND)=407.414 E(ANGL)=272.581 | | E(DIHE)=853.417 E(IMPR)=73.389 E(VDW )=884.088 E(ELEC)=-20305.181 | | E(HARM)=220.344 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=14.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17602.056 grad(E)=2.167 E(BOND)=413.006 E(ANGL)=267.072 | | E(DIHE)=851.992 E(IMPR)=74.160 E(VDW )=891.608 E(ELEC)=-20357.928 | | E(HARM)=240.382 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=15.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17602.072 grad(E)=2.222 E(BOND)=413.629 E(ANGL)=267.030 | | E(DIHE)=851.956 E(IMPR)=74.186 E(VDW )=891.824 E(ELEC)=-20359.310 | | E(HARM)=240.926 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=15.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17625.999 grad(E)=1.990 E(BOND)=419.591 E(ANGL)=261.938 | | E(DIHE)=850.913 E(IMPR)=75.480 E(VDW )=902.436 E(ELEC)=-20414.701 | | E(HARM)=260.163 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=16.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17626.043 grad(E)=2.072 E(BOND)=420.599 E(ANGL)=261.894 | | E(DIHE)=850.868 E(IMPR)=75.550 E(VDW )=902.941 E(ELEC)=-20417.215 | | E(HARM)=261.069 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=16.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17643.110 grad(E)=2.271 E(BOND)=428.109 E(ANGL)=260.307 | | E(DIHE)=849.872 E(IMPR)=76.839 E(VDW )=912.390 E(ELEC)=-20466.500 | | E(HARM)=278.049 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=16.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17643.600 grad(E)=1.951 E(BOND)=424.874 E(ANGL)=260.052 | | E(DIHE)=850.010 E(IMPR)=76.631 E(VDW )=910.993 E(ELEC)=-20459.461 | | E(HARM)=275.551 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=16.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17662.940 grad(E)=1.719 E(BOND)=427.288 E(ANGL)=261.214 | | E(DIHE)=848.536 E(IMPR)=77.468 E(VDW )=914.219 E(ELEC)=-20496.850 | | E(HARM)=287.802 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=15.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17664.381 grad(E)=2.170 E(BOND)=431.982 E(ANGL)=262.726 | | E(DIHE)=848.021 E(IMPR)=77.821 E(VDW )=915.482 E(ELEC)=-20510.269 | | E(HARM)=292.368 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=15.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17685.425 grad(E)=1.962 E(BOND)=434.066 E(ANGL)=271.461 | | E(DIHE)=845.912 E(IMPR)=78.987 E(VDW )=917.111 E(ELEC)=-20559.534 | | E(HARM)=308.626 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=14.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5944 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.24751 22.33460 -33.22485 velocity [A/ps] : 0.00694 -0.01303 0.00968 ang. mom. [amu A/ps] : 51377.60870 27951.54900 115773.95907 kin. ener. [Kcal/mol] : 0.11069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.24751 22.33460 -33.22485 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)=-16225.483 E(kin)=1768.568 temperature=99.819 | | Etotal =-17994.051 grad(E)=2.007 E(BOND)=434.066 E(ANGL)=271.461 | | E(DIHE)=845.912 E(IMPR)=78.987 E(VDW )=917.111 E(ELEC)=-20559.534 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=14.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14628.788 E(kin)=1568.327 temperature=88.517 | | Etotal =-16197.115 grad(E)=16.033 E(BOND)=936.741 E(ANGL)=642.459 | | E(DIHE)=846.343 E(IMPR)=95.181 E(VDW )=889.969 E(ELEC)=-20212.974 | | E(HARM)=578.407 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=22.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15225.399 E(kin)=1514.232 temperature=85.464 | | Etotal =-16739.631 grad(E)=13.304 E(BOND)=759.268 E(ANGL)=534.520 | | E(DIHE)=844.824 E(IMPR)=87.846 E(VDW )=965.249 E(ELEC)=-20390.713 | | E(HARM)=436.168 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=19.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=508.898 E(kin)=180.098 temperature=10.165 | | Etotal =415.578 grad(E)=2.314 E(BOND)=96.178 E(ANGL)=79.891 | | E(DIHE)=1.368 E(IMPR)=5.117 E(VDW )=42.401 E(ELEC)=112.449 | | E(HARM)=197.252 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=1.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14836.569 E(kin)=1777.664 temperature=100.332 | | Etotal =-16614.233 grad(E)=15.217 E(BOND)=752.199 E(ANGL)=621.534 | | E(DIHE)=840.710 E(IMPR)=90.786 E(VDW )=1025.002 E(ELEC)=-20496.807 | | E(HARM)=528.240 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=17.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14700.162 E(kin)=1813.632 temperature=102.362 | | Etotal =-16513.794 grad(E)=14.471 E(BOND)=801.552 E(ANGL)=585.519 | | E(DIHE)=845.084 E(IMPR)=91.562 E(VDW )=932.304 E(ELEC)=-20380.888 | | E(HARM)=586.225 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=20.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.783 E(kin)=123.469 temperature=6.969 | | Etotal =143.843 grad(E)=1.500 E(BOND)=89.897 E(ANGL)=60.762 | | E(DIHE)=1.452 E(IMPR)=2.377 E(VDW )=45.985 E(ELEC)=99.575 | | E(HARM)=31.516 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=1.575 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14962.780 E(kin)=1663.932 temperature=93.913 | | Etotal =-16626.713 grad(E)=13.888 E(BOND)=780.410 E(ANGL)=560.020 | | E(DIHE)=844.954 E(IMPR)=89.704 E(VDW )=948.776 E(ELEC)=-20385.800 | | E(HARM)=511.196 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=19.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=448.613 E(kin)=215.058 temperature=12.138 | | Etotal =330.830 grad(E)=2.036 E(BOND)=95.461 E(ANGL)=75.416 | | E(DIHE)=1.416 E(IMPR)=4.401 E(VDW )=47.197 E(ELEC)=106.321 | | E(HARM)=159.938 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=1.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14804.337 E(kin)=1832.200 temperature=103.410 | | Etotal =-16636.537 grad(E)=13.529 E(BOND)=797.446 E(ANGL)=544.735 | | E(DIHE)=840.274 E(IMPR)=89.743 E(VDW )=898.571 E(ELEC)=-20368.568 | | E(HARM)=539.435 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=16.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14822.549 E(kin)=1768.095 temperature=99.792 | | Etotal =-16590.644 grad(E)=14.162 E(BOND)=787.710 E(ANGL)=570.234 | | E(DIHE)=839.697 E(IMPR)=88.418 E(VDW )=967.780 E(ELEC)=-20388.882 | | E(HARM)=520.463 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=19.242 | | 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)=17.986 E(kin)=100.131 temperature=5.651 | | Etotal =95.972 grad(E)=1.189 E(BOND)=71.983 E(ANGL)=40.234 | | E(DIHE)=0.715 E(IMPR)=1.368 E(VDW )=41.104 E(ELEC)=47.771 | | E(HARM)=14.508 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14916.037 E(kin)=1698.653 temperature=95.873 | | Etotal =-16614.690 grad(E)=13.979 E(BOND)=782.843 E(ANGL)=563.424 | | E(DIHE)=843.202 E(IMPR)=89.276 E(VDW )=955.111 E(ELEC)=-20386.828 | | E(HARM)=514.285 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=19.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=372.353 E(kin)=191.276 temperature=10.796 | | Etotal =276.270 grad(E)=1.803 E(BOND)=88.398 E(ANGL)=65.988 | | E(DIHE)=2.766 E(IMPR)=3.729 E(VDW )=46.136 E(ELEC)=91.098 | | E(HARM)=130.930 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14860.843 E(kin)=1718.725 temperature=97.006 | | Etotal =-16579.569 grad(E)=14.410 E(BOND)=820.197 E(ANGL)=570.704 | | E(DIHE)=846.195 E(IMPR)=87.390 E(VDW )=950.579 E(ELEC)=-20418.347 | | E(HARM)=541.105 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=19.466 | | 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)=-14842.990 E(kin)=1780.143 temperature=100.472 | | Etotal =-16623.132 grad(E)=14.143 E(BOND)=772.535 E(ANGL)=565.629 | | E(DIHE)=845.317 E(IMPR)=89.858 E(VDW )=922.056 E(ELEC)=-20389.919 | | E(HARM)=545.997 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=21.201 | | 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)=16.332 E(kin)=70.673 temperature=3.989 | | Etotal =66.078 grad(E)=0.669 E(BOND)=57.473 E(ANGL)=24.622 | | E(DIHE)=3.103 E(IMPR)=2.022 E(VDW )=22.258 E(ELEC)=31.429 | | E(HARM)=3.030 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=1.633 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14897.775 E(kin)=1719.026 temperature=97.023 | | Etotal =-16616.800 grad(E)=14.020 E(BOND)=780.266 E(ANGL)=563.975 | | E(DIHE)=843.730 E(IMPR)=89.421 E(VDW )=946.847 E(ELEC)=-20387.601 | | E(HARM)=522.213 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=20.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=324.118 E(kin)=173.013 temperature=9.765 | | Etotal =241.555 grad(E)=1.598 E(BOND)=81.893 E(ANGL)=58.466 | | E(DIHE)=2.997 E(IMPR)=3.393 E(VDW )=43.876 E(ELEC)=80.454 | | E(HARM)=114.227 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=1.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.24489 22.33705 -33.22768 velocity [A/ps] : -0.00223 -0.01834 -0.01693 ang. mom. [amu A/ps] : 71268.93182 1657.62646-100100.60016 kin. ener. [Kcal/mol] : 0.22304 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.24489 22.33705 -33.22768 velocity [A/ps] : 0.01695 0.00188 -0.00884 ang. mom. [amu A/ps] : -20611.10037 -15645.29783-126067.77842 kin. ener. [Kcal/mol] : 0.13097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.24489 22.33705 -33.22768 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)=-13554.972 E(kin)=3565.702 temperature=201.250 | | Etotal =-17120.674 grad(E)=14.132 E(BOND)=820.197 E(ANGL)=570.704 | | E(DIHE)=846.195 E(IMPR)=87.390 E(VDW )=950.579 E(ELEC)=-20418.347 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=19.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11208.260 E(kin)=3342.085 temperature=188.629 | | Etotal =-14550.345 grad(E)=23.553 E(BOND)=1540.033 E(ANGL)=1050.303 | | E(DIHE)=841.414 E(IMPR)=106.339 E(VDW )=863.971 E(ELEC)=-20035.707 | | E(HARM)=1053.939 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=23.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12128.913 E(kin)=3160.629 temperature=178.387 | | Etotal =-15289.542 grad(E)=21.110 E(BOND)=1271.188 E(ANGL)=890.694 | | E(DIHE)=843.153 E(IMPR)=95.752 E(VDW )=960.607 E(ELEC)=-20207.811 | | E(HARM)=825.811 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=25.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=759.419 E(kin)=225.242 temperature=12.713 | | Etotal =633.973 grad(E)=1.905 E(BOND)=129.991 E(ANGL)=110.357 | | E(DIHE)=2.216 E(IMPR)=7.272 E(VDW )=63.075 E(ELEC)=144.528 | | E(HARM)=359.880 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11365.158 E(kin)=3558.090 temperature=200.820 | | Etotal =-14923.248 grad(E)=23.220 E(BOND)=1334.842 E(ANGL)=1027.672 | | E(DIHE)=842.115 E(IMPR)=105.466 E(VDW )=1080.580 E(ELEC)=-20265.786 | | E(HARM)=926.414 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=18.459 | | 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)=-11265.609 E(kin)=3576.104 temperature=201.837 | | Etotal =-14841.712 grad(E)=22.570 E(BOND)=1378.359 E(ANGL)=987.598 | | E(DIHE)=844.737 E(IMPR)=104.860 E(VDW )=962.489 E(ELEC)=-20137.296 | | E(HARM)=985.833 E(CDIH)=7.273 E(NCS )=0.000 E(NOE )=24.433 | | 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)=52.116 E(kin)=115.969 temperature=6.545 | | Etotal =125.307 grad(E)=1.003 E(BOND)=82.209 E(ANGL)=66.608 | | E(DIHE)=3.231 E(IMPR)=1.654 E(VDW )=59.883 E(ELEC)=83.031 | | E(HARM)=31.673 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11697.261 E(kin)=3368.366 temperature=190.112 | | Etotal =-15065.627 grad(E)=21.840 E(BOND)=1324.774 E(ANGL)=939.146 | | E(DIHE)=843.945 E(IMPR)=100.306 E(VDW )=961.548 E(ELEC)=-20172.553 | | E(HARM)=905.822 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=24.739 | | 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 100 steps ----------------------- | E(kin)+E(total)=689.957 E(kin)=274.310 temperature=15.482 | | Etotal =508.871 grad(E)=1.688 E(BOND)=121.241 E(ANGL)=103.224 | | E(DIHE)=2.881 E(IMPR)=6.967 E(VDW )=61.507 E(ELEC)=123.022 | | E(HARM)=267.694 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11262.270 E(kin)=3563.678 temperature=201.136 | | Etotal =-14825.948 grad(E)=22.540 E(BOND)=1358.627 E(ANGL)=961.520 | | E(DIHE)=853.563 E(IMPR)=99.296 E(VDW )=929.850 E(ELEC)=-20053.625 | | E(HARM)=994.686 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=24.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11337.565 E(kin)=3526.258 temperature=199.024 | | Etotal =-14863.823 grad(E)=22.422 E(BOND)=1363.923 E(ANGL)=972.686 | | E(DIHE)=850.754 E(IMPR)=99.144 E(VDW )=998.935 E(ELEC)=-20141.155 | | E(HARM)=958.114 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=26.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.379 E(kin)=97.289 temperature=5.491 | | Etotal =106.124 grad(E)=0.834 E(BOND)=72.274 E(ANGL)=48.091 | | E(DIHE)=5.668 E(IMPR)=2.376 E(VDW )=52.673 E(ELEC)=58.365 | | E(HARM)=35.389 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11577.362 E(kin)=3420.997 temperature=193.083 | | Etotal =-14998.359 grad(E)=22.034 E(BOND)=1337.823 E(ANGL)=950.326 | | E(DIHE)=846.215 E(IMPR)=99.919 E(VDW )=974.011 E(ELEC)=-20162.087 | | E(HARM)=923.252 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=25.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=588.870 E(kin)=242.609 temperature=13.693 | | Etotal =430.624 grad(E)=1.486 E(BOND)=109.002 E(ANGL)=90.135 | | E(DIHE)=5.152 E(IMPR)=5.878 E(VDW )=61.299 E(ELEC)=106.977 | | E(HARM)=220.904 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=3.734 | | 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 570571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11430.458 E(kin)=3586.658 temperature=202.433 | | Etotal =-15017.116 grad(E)=21.768 E(BOND)=1345.188 E(ANGL)=908.195 | | E(DIHE)=856.126 E(IMPR)=102.367 E(VDW )=976.893 E(ELEC)=-20129.452 | | E(HARM)=895.084 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=22.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11339.846 E(kin)=3571.939 temperature=201.602 | | Etotal =-14911.785 grad(E)=22.391 E(BOND)=1362.942 E(ANGL)=962.645 | | E(DIHE)=854.687 E(IMPR)=103.000 E(VDW )=958.254 E(ELEC)=-20133.233 | | E(HARM)=945.641 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.656 E(kin)=66.638 temperature=3.761 | | Etotal =80.982 grad(E)=0.495 E(BOND)=61.232 E(ANGL)=34.844 | | E(DIHE)=0.920 E(IMPR)=3.768 E(VDW )=28.243 E(ELEC)=42.167 | | E(HARM)=36.617 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=4.958 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11517.983 E(kin)=3458.732 temperature=195.212 | | Etotal =-14976.716 grad(E)=22.123 E(BOND)=1344.103 E(ANGL)=953.406 | | E(DIHE)=848.333 E(IMPR)=100.689 E(VDW )=970.071 E(ELEC)=-20154.874 | | E(HARM)=928.849 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=25.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=520.812 E(kin)=222.545 temperature=12.561 | | Etotal =376.992 grad(E)=1.319 E(BOND)=99.833 E(ANGL)=80.158 | | E(DIHE)=5.795 E(IMPR)=5.589 E(VDW )=55.355 E(ELEC)=95.832 | | E(HARM)=192.427 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=4.184 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.24570 22.33804 -33.22825 velocity [A/ps] : -0.03449 0.02788 -0.01157 ang. mom. [amu A/ps] : 10073.99547 -32389.47990 -78483.91901 kin. ener. [Kcal/mol] : 0.74611 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.24570 22.33804 -33.22825 velocity [A/ps] : -0.00514 0.02286 0.01602 ang. mom. [amu A/ps] : 93910.59585-241844.90032 -35593.67407 kin. ener. [Kcal/mol] : 0.28610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.24570 22.33804 -33.22825 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)=-10636.070 E(kin)=5276.130 temperature=297.787 | | Etotal =-15912.200 grad(E)=21.398 E(BOND)=1345.188 E(ANGL)=908.195 | | E(DIHE)=856.126 E(IMPR)=102.367 E(VDW )=976.893 E(ELEC)=-20129.452 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=22.897 | | 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 570547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7594.732 E(kin)=5090.572 temperature=287.314 | | Etotal =-12685.304 grad(E)=29.252 E(BOND)=2182.683 E(ANGL)=1423.334 | | E(DIHE)=850.086 E(IMPR)=126.786 E(VDW )=848.875 E(ELEC)=-19677.911 | | E(HARM)=1532.049 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=22.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8839.420 E(kin)=4816.178 temperature=271.827 | | Etotal =-13655.598 grad(E)=26.938 E(BOND)=1841.125 E(ANGL)=1275.720 | | E(DIHE)=852.886 E(IMPR)=113.049 E(VDW )=972.117 E(ELEC)=-19919.084 | | E(HARM)=1172.333 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=26.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=992.296 E(kin)=248.629 temperature=14.033 | | Etotal =848.925 grad(E)=1.613 E(BOND)=157.525 E(ANGL)=131.809 | | E(DIHE)=2.324 E(IMPR)=8.374 E(VDW )=86.994 E(ELEC)=175.174 | | E(HARM)=511.015 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7754.264 E(kin)=5278.830 temperature=297.939 | | Etotal =-13033.094 grad(E)=29.316 E(BOND)=1960.174 E(ANGL)=1454.350 | | E(DIHE)=844.280 E(IMPR)=114.447 E(VDW )=1120.814 E(ELEC)=-19941.302 | | E(HARM)=1369.728 E(CDIH)=12.374 E(NCS )=0.000 E(NOE )=32.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7648.295 E(kin)=5348.368 temperature=301.864 | | Etotal =-12996.663 grad(E)=28.572 E(BOND)=2005.386 E(ANGL)=1387.562 | | E(DIHE)=843.658 E(IMPR)=121.022 E(VDW )=946.220 E(ELEC)=-19731.530 | | E(HARM)=1389.906 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=30.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.355 E(kin)=115.738 temperature=6.532 | | Etotal =126.168 grad(E)=0.807 E(BOND)=82.217 E(ANGL)=67.061 | | E(DIHE)=2.570 E(IMPR)=3.996 E(VDW )=79.487 E(ELEC)=113.823 | | E(HARM)=33.206 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=3.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8243.858 E(kin)=5082.273 temperature=286.846 | | Etotal =-13326.131 grad(E)=27.755 E(BOND)=1923.255 E(ANGL)=1331.641 | | E(DIHE)=848.272 E(IMPR)=117.036 E(VDW )=959.168 E(ELEC)=-19825.307 | | E(HARM)=1281.119 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=28.475 | | 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 100 steps ----------------------- | E(kin)+E(total)=921.139 E(kin)=329.261 temperature=18.584 | | Etotal =690.539 grad(E)=1.514 E(BOND)=150.108 E(ANGL)=118.586 | | E(DIHE)=5.224 E(IMPR)=7.677 E(VDW )=84.325 E(ELEC)=174.971 | | E(HARM)=378.093 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7770.337 E(kin)=5301.756 temperature=299.233 | | Etotal =-13072.093 grad(E)=28.337 E(BOND)=1968.091 E(ANGL)=1371.609 | | E(DIHE)=861.189 E(IMPR)=117.427 E(VDW )=976.223 E(ELEC)=-19757.779 | | E(HARM)=1358.066 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=25.849 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7789.043 E(kin)=5316.498 temperature=300.065 | | Etotal =-13105.541 grad(E)=28.325 E(BOND)=1982.545 E(ANGL)=1387.098 | | E(DIHE)=855.127 E(IMPR)=114.762 E(VDW )=1016.775 E(ELEC)=-19847.892 | | E(HARM)=1347.024 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=29.563 | | 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)=24.445 E(kin)=84.977 temperature=4.796 | | Etotal =85.496 grad(E)=0.641 E(BOND)=63.292 E(ANGL)=54.924 | | E(DIHE)=6.659 E(IMPR)=3.539 E(VDW )=55.405 E(ELEC)=56.451 | | E(HARM)=11.196 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=2.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8092.253 E(kin)=5160.348 temperature=291.252 | | Etotal =-13252.601 grad(E)=27.945 E(BOND)=1943.018 E(ANGL)=1350.127 | | E(DIHE)=850.557 E(IMPR)=116.278 E(VDW )=978.371 E(ELEC)=-19832.835 | | E(HARM)=1303.087 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=28.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=782.197 E(kin)=294.743 temperature=16.635 | | Etotal =575.453 grad(E)=1.318 E(BOND)=130.912 E(ANGL)=105.186 | | E(DIHE)=6.589 E(IMPR)=6.679 E(VDW )=80.630 E(ELEC)=146.920 | | E(HARM)=310.338 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7796.155 E(kin)=5483.238 temperature=309.476 | | Etotal =-13279.393 grad(E)=27.295 E(BOND)=1934.862 E(ANGL)=1294.055 | | E(DIHE)=870.798 E(IMPR)=107.525 E(VDW )=960.577 E(ELEC)=-19782.768 | | E(HARM)=1300.016 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=25.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7775.215 E(kin)=5323.837 temperature=300.480 | | Etotal =-13099.052 grad(E)=28.327 E(BOND)=1974.661 E(ANGL)=1368.361 | | E(DIHE)=867.712 E(IMPR)=111.821 E(VDW )=946.352 E(ELEC)=-19753.680 | | E(HARM)=1347.933 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=27.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.014 E(kin)=71.737 temperature=4.049 | | Etotal =72.302 grad(E)=0.576 E(BOND)=58.043 E(ANGL)=51.281 | | E(DIHE)=5.603 E(IMPR)=2.375 E(VDW )=9.383 E(ELEC)=37.506 | | E(HARM)=15.389 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=2.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8012.993 E(kin)=5201.220 temperature=293.559 | | Etotal =-13214.214 grad(E)=28.041 E(BOND)=1950.929 E(ANGL)=1354.685 | | E(DIHE)=854.846 E(IMPR)=115.164 E(VDW )=970.366 E(ELEC)=-19813.047 | | E(HARM)=1314.299 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=28.589 | | 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 200 steps ----------------------- | E(kin)+E(total)=691.199 E(kin)=267.307 temperature=15.087 | | Etotal =504.071 grad(E)=1.189 E(BOND)=117.828 E(ANGL)=94.962 | | E(DIHE)=9.777 E(IMPR)=6.212 E(VDW )=71.345 E(ELEC)=133.100 | | E(HARM)=269.571 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=3.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25156 22.33815 -33.22667 velocity [A/ps] : 0.02833 0.00232 -0.02941 ang. mom. [amu A/ps] : -87432.35446-141378.16851-120308.12248 kin. ener. [Kcal/mol] : 0.59427 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25156 22.33815 -33.22667 velocity [A/ps] : 0.02849 -0.02567 0.00821 ang. mom. [amu A/ps] : 220771.43653 284695.57590 215379.37367 kin. ener. [Kcal/mol] : 0.54631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25156 22.33815 -33.22667 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)=-7512.428 E(kin)=7066.982 temperature=398.863 | | Etotal =-14579.409 grad(E)=26.866 E(BOND)=1934.862 E(ANGL)=1294.055 | | E(DIHE)=870.798 E(IMPR)=107.525 E(VDW )=960.577 E(ELEC)=-19782.768 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=25.719 | | 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 570594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4047.496 E(kin)=6815.998 temperature=384.698 | | Etotal =-10863.494 grad(E)=34.655 E(BOND)=2724.555 E(ANGL)=1869.261 | | E(DIHE)=872.544 E(IMPR)=131.446 E(VDW )=836.731 E(ELEC)=-19251.852 | | E(HARM)=1908.023 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=37.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5522.291 E(kin)=6518.512 temperature=367.908 | | Etotal =-12040.803 grad(E)=32.063 E(BOND)=2407.683 E(ANGL)=1670.848 | | E(DIHE)=873.602 E(IMPR)=118.475 E(VDW )=955.159 E(ELEC)=-19555.363 | | E(HARM)=1447.638 E(CDIH)=11.546 E(NCS )=0.000 E(NOE )=29.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1145.190 E(kin)=280.730 temperature=15.845 | | Etotal =1015.293 grad(E)=1.703 E(BOND)=175.410 E(ANGL)=142.277 | | E(DIHE)=1.690 E(IMPR)=9.932 E(VDW )=72.247 E(ELEC)=190.508 | | E(HARM)=627.946 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=4.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4035.452 E(kin)=7011.503 temperature=395.732 | | Etotal =-11046.955 grad(E)=34.659 E(BOND)=2678.950 E(ANGL)=1904.525 | | E(DIHE)=864.493 E(IMPR)=137.317 E(VDW )=1055.999 E(ELEC)=-19501.008 | | E(HARM)=1763.399 E(CDIH)=15.657 E(NCS )=0.000 E(NOE )=33.714 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3990.303 E(kin)=7090.243 temperature=400.176 | | Etotal =-11080.546 grad(E)=33.868 E(BOND)=2624.591 E(ANGL)=1815.086 | | E(DIHE)=868.145 E(IMPR)=132.691 E(VDW )=899.469 E(ELEC)=-19254.186 | | E(HARM)=1783.722 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=37.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.166 E(kin)=103.835 temperature=5.861 | | Etotal =106.093 grad(E)=0.734 E(BOND)=71.765 E(ANGL)=73.522 | | E(DIHE)=3.285 E(IMPR)=2.736 E(VDW )=59.221 E(ELEC)=94.742 | | E(HARM)=29.400 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=5.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4756.297 E(kin)=6804.377 temperature=384.042 | | Etotal =-11560.675 grad(E)=32.965 E(BOND)=2516.137 E(ANGL)=1742.967 | | E(DIHE)=870.873 E(IMPR)=125.583 E(VDW )=927.314 E(ELEC)=-19404.775 | | E(HARM)=1615.680 E(CDIH)=12.090 E(NCS )=0.000 E(NOE )=33.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1114.855 E(kin)=355.689 temperature=20.075 | | Etotal =866.926 grad(E)=1.592 E(BOND)=172.400 E(ANGL)=134.258 | | E(DIHE)=3.778 E(IMPR)=10.178 E(VDW )=71.685 E(ELEC)=212.865 | | E(HARM)=475.214 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=6.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4090.489 E(kin)=7138.616 temperature=402.907 | | Etotal =-11229.105 grad(E)=33.339 E(BOND)=2546.841 E(ANGL)=1795.228 | | E(DIHE)=858.402 E(IMPR)=136.456 E(VDW )=972.705 E(ELEC)=-19302.651 | | E(HARM)=1718.183 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=36.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4081.983 E(kin)=7097.698 temperature=400.597 | | Etotal =-11179.680 grad(E)=33.693 E(BOND)=2605.934 E(ANGL)=1812.807 | | E(DIHE)=861.860 E(IMPR)=130.150 E(VDW )=1036.159 E(ELEC)=-19377.350 | | E(HARM)=1707.192 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=31.613 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.151 E(kin)=84.554 temperature=4.772 | | Etotal =83.131 grad(E)=0.608 E(BOND)=63.525 E(ANGL)=52.266 | | E(DIHE)=3.432 E(IMPR)=7.258 E(VDW )=43.653 E(ELEC)=60.695 | | E(HARM)=22.562 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4531.526 E(kin)=6902.151 temperature=389.560 | | Etotal =-11433.676 grad(E)=33.208 E(BOND)=2546.069 E(ANGL)=1766.247 | | E(DIHE)=867.869 E(IMPR)=127.105 E(VDW )=963.596 E(ELEC)=-19395.633 | | E(HARM)=1646.184 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=32.842 | | 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 150 steps ----------------------- | E(kin)+E(total)=964.252 E(kin)=325.339 temperature=18.362 | | Etotal =731.848 grad(E)=1.389 E(BOND)=151.498 E(ANGL)=118.370 | | E(DIHE)=5.612 E(IMPR)=9.553 E(VDW )=81.815 E(ELEC)=177.772 | | E(HARM)=390.619 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4233.674 E(kin)=7201.062 temperature=406.431 | | Etotal =-11434.736 grad(E)=32.854 E(BOND)=2526.319 E(ANGL)=1772.000 | | E(DIHE)=866.561 E(IMPR)=124.906 E(VDW )=993.979 E(ELEC)=-19415.831 | | E(HARM)=1646.126 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=41.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4134.727 E(kin)=7112.303 temperature=401.421 | | Etotal =-11247.030 grad(E)=33.601 E(BOND)=2587.792 E(ANGL)=1809.918 | | E(DIHE)=861.216 E(IMPR)=126.703 E(VDW )=916.472 E(ELEC)=-19315.102 | | E(HARM)=1714.812 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=38.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.651 E(kin)=54.365 temperature=3.068 | | Etotal =74.859 grad(E)=0.324 E(BOND)=54.221 E(ANGL)=40.836 | | E(DIHE)=3.502 E(IMPR)=3.074 E(VDW )=33.072 E(ELEC)=60.444 | | E(HARM)=28.525 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4432.326 E(kin)=6954.689 temperature=392.526 | | Etotal =-11387.015 grad(E)=33.306 E(BOND)=2556.500 E(ANGL)=1777.165 | | E(DIHE)=866.206 E(IMPR)=127.004 E(VDW )=951.815 E(ELEC)=-19375.500 | | E(HARM)=1663.341 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=34.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=852.767 E(kin)=297.328 temperature=16.781 | | Etotal =640.026 grad(E)=1.226 E(BOND)=135.185 E(ANGL)=106.221 | | E(DIHE)=5.915 E(IMPR)=8.416 E(VDW )=75.565 E(ELEC)=160.722 | | E(HARM)=339.888 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25024 22.33764 -33.22899 velocity [A/ps] : 0.03693 -0.01102 0.07777 ang. mom. [amu A/ps] : 279068.59795 171062.80689 347046.43435 kin. ener. [Kcal/mol] : 2.67557 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2307 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25024 22.33764 -33.22899 velocity [A/ps] : -0.07372 -0.01575 0.02452 ang. mom. [amu A/ps] :-425559.10226 117056.58831-184611.01012 kin. ener. [Kcal/mol] : 2.23150 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25024 22.33764 -33.22899 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)=-4180.899 E(kin)=8899.963 temperature=502.318 | | Etotal =-13080.862 grad(E)=32.360 E(BOND)=2526.319 E(ANGL)=1772.000 | | E(DIHE)=866.561 E(IMPR)=124.906 E(VDW )=993.979 E(ELEC)=-19415.831 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=41.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-215.867 E(kin)=8686.611 temperature=490.276 | | Etotal =-8902.478 grad(E)=37.909 E(BOND)=3275.725 E(ANGL)=2271.067 | | E(DIHE)=874.148 E(IMPR)=152.056 E(VDW )=826.251 E(ELEC)=-18683.484 | | E(HARM)=2319.295 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=47.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.650 E(kin)=8204.882 temperature=463.087 | | Etotal =-10234.532 grad(E)=36.294 E(BOND)=2961.552 E(ANGL)=2114.226 | | E(DIHE)=867.899 E(IMPR)=132.281 E(VDW )=898.720 E(ELEC)=-19030.133 | | E(HARM)=1766.013 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=42.127 | | 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)=1348.115 E(kin)=303.103 temperature=17.107 | | Etotal =1259.594 grad(E)=1.603 E(BOND)=205.608 E(ANGL)=153.950 | | E(DIHE)=5.418 E(IMPR)=10.471 E(VDW )=97.379 E(ELEC)=259.497 | | E(HARM)=786.738 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=4.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-338.509 E(kin)=8774.645 temperature=495.245 | | Etotal =-9113.154 grad(E)=38.991 E(BOND)=3286.907 E(ANGL)=2359.559 | | E(DIHE)=852.476 E(IMPR)=141.683 E(VDW )=1011.860 E(ELEC)=-18954.145 | | E(HARM)=2126.050 E(CDIH)=20.762 E(NCS )=0.000 E(NOE )=41.694 | | 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)=-226.579 E(kin)=8884.929 temperature=501.469 | | Etotal =-9111.508 grad(E)=38.280 E(BOND)=3234.120 E(ANGL)=2293.993 | | E(DIHE)=860.426 E(IMPR)=142.197 E(VDW )=902.287 E(ELEC)=-18767.537 | | E(HARM)=2163.011 E(CDIH)=14.232 E(NCS )=0.000 E(NOE )=45.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.964 E(kin)=103.311 temperature=5.831 | | Etotal =132.818 grad(E)=0.628 E(BOND)=67.554 E(ANGL)=81.483 | | E(DIHE)=7.000 E(IMPR)=2.426 E(VDW )=55.916 E(ELEC)=76.214 | | E(HARM)=53.250 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=4.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1128.114 E(kin)=8544.906 temperature=482.278 | | Etotal =-9673.020 grad(E)=37.287 E(BOND)=3097.836 E(ANGL)=2204.109 | | E(DIHE)=864.163 E(IMPR)=137.239 E(VDW )=900.504 E(ELEC)=-18898.835 | | E(HARM)=1964.512 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=43.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1313.178 E(kin)=408.520 temperature=23.057 | | Etotal =1057.074 grad(E)=1.571 E(BOND)=204.921 E(ANGL)=152.477 | | E(DIHE)=7.290 E(IMPR)=9.074 E(VDW )=79.422 E(ELEC)=231.976 | | E(HARM)=591.860 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=4.689 | | 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 572373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-368.149 E(kin)=8795.360 temperature=496.414 | | Etotal =-9163.508 grad(E)=38.386 E(BOND)=3223.450 E(ANGL)=2294.420 | | E(DIHE)=847.640 E(IMPR)=151.117 E(VDW )=913.995 E(ELEC)=-18723.844 | | E(HARM)=2073.276 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=39.773 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-396.849 E(kin)=8862.200 temperature=500.186 | | Etotal =-9259.049 grad(E)=38.089 E(BOND)=3204.139 E(ANGL)=2263.837 | | E(DIHE)=850.191 E(IMPR)=135.014 E(VDW )=925.188 E(ELEC)=-18758.527 | | E(HARM)=2061.144 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=44.367 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.596 E(kin)=86.676 temperature=4.892 | | Etotal =89.921 grad(E)=0.573 E(BOND)=64.257 E(ANGL)=74.247 | | E(DIHE)=2.921 E(IMPR)=6.331 E(VDW )=44.030 E(ELEC)=69.486 | | E(HARM)=20.731 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=10.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-884.359 E(kin)=8650.670 temperature=488.248 | | Etotal =-9535.030 grad(E)=37.554 E(BOND)=3133.270 E(ANGL)=2224.019 | | E(DIHE)=859.506 E(IMPR)=136.497 E(VDW )=908.732 E(ELEC)=-18852.066 | | E(HARM)=1996.722 E(CDIH)=14.205 E(NCS )=0.000 E(NOE )=44.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1126.415 E(kin)=368.966 temperature=20.825 | | Etotal =886.406 grad(E)=1.378 E(BOND)=178.557 E(ANGL)=134.646 | | E(DIHE)=9.036 E(IMPR)=8.328 E(VDW )=70.617 E(ELEC)=204.596 | | E(HARM)=485.541 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-457.490 E(kin)=9054.268 temperature=511.027 | | Etotal =-9511.758 grad(E)=37.211 E(BOND)=3103.742 E(ANGL)=2209.491 | | E(DIHE)=854.933 E(IMPR)=147.781 E(VDW )=914.253 E(ELEC)=-18842.219 | | E(HARM)=2032.327 E(CDIH)=18.346 E(NCS )=0.000 E(NOE )=49.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-371.133 E(kin)=8879.620 temperature=501.170 | | Etotal =-9250.753 grad(E)=38.030 E(BOND)=3205.214 E(ANGL)=2270.139 | | E(DIHE)=851.313 E(IMPR)=145.455 E(VDW )=894.337 E(ELEC)=-18778.958 | | E(HARM)=2099.026 E(CDIH)=16.753 E(NCS )=0.000 E(NOE )=45.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.634 E(kin)=87.591 temperature=4.944 | | Etotal =101.499 grad(E)=0.578 E(BOND)=63.383 E(ANGL)=69.547 | | E(DIHE)=4.995 E(IMPR)=5.029 E(VDW )=16.623 E(ELEC)=64.310 | | E(HARM)=46.575 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-756.053 E(kin)=8707.908 temperature=491.478 | | Etotal =-9463.960 grad(E)=37.673 E(BOND)=3151.256 E(ANGL)=2235.549 | | E(DIHE)=857.458 E(IMPR)=138.736 E(VDW )=905.133 E(ELEC)=-18833.789 | | E(HARM)=2022.298 E(CDIH)=14.842 E(NCS )=0.000 E(NOE )=44.556 | | 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 200 steps ----------------------- | E(kin)+E(total)=1000.631 E(kin)=337.414 temperature=19.044 | | Etotal =779.111 grad(E)=1.245 E(BOND)=160.893 E(ANGL)=123.310 | | E(DIHE)=8.947 E(IMPR)=8.567 E(VDW )=62.033 E(ELEC)=182.840 | | E(HARM)=423.459 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=6.499 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.02789 0.06787 -0.02195 ang. mom. [amu A/ps] : 229502.56967 67824.18056 479044.70862 kin. ener. [Kcal/mol] : 2.08362 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: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5944 SELRPN: 0 atoms have been selected out of 5944 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.02694 0.01042 -0.00917 ang. mom. [amu A/ps] : 242807.42312 -27151.19023 86944.45846 kin. ener. [Kcal/mol] : 0.32614 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 571555 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)=-977.308 E(kin)=8856.912 temperature=499.888 | | Etotal =-9834.220 grad(E)=36.733 E(BOND)=3103.742 E(ANGL)=2209.491 | | E(DIHE)=2564.798 E(IMPR)=147.781 E(VDW )=914.253 E(ELEC)=-18842.219 | | E(HARM)=0.000 E(CDIH)=18.346 E(NCS )=0.000 E(NOE )=49.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-823.358 E(kin)=8896.837 temperature=502.141 | | Etotal =-9720.194 grad(E)=36.755 E(BOND)=2936.387 E(ANGL)=2456.615 | | E(DIHE)=2167.339 E(IMPR)=172.560 E(VDW )=689.689 E(ELEC)=-18242.567 | | E(HARM)=0.000 E(CDIH)=25.915 E(NCS )=0.000 E(NOE )=73.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-857.495 E(kin)=8840.619 temperature=498.968 | | Etotal =-9698.114 grad(E)=36.672 E(BOND)=3014.334 E(ANGL)=2360.495 | | E(DIHE)=2332.535 E(IMPR)=160.592 E(VDW )=892.596 E(ELEC)=-18533.881 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=55.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.855 E(kin)=105.526 temperature=5.956 | | Etotal =137.910 grad(E)=0.263 E(BOND)=82.235 E(ANGL)=59.072 | | E(DIHE)=109.166 E(IMPR)=8.103 E(VDW )=122.090 E(ELEC)=219.718 | | E(HARM)=0.000 E(CDIH)=5.709 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 573408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1127.568 E(kin)=8822.884 temperature=497.967 | | Etotal =-9950.452 grad(E)=37.066 E(BOND)=2951.590 E(ANGL)=2473.267 | | E(DIHE)=2036.313 E(IMPR)=170.666 E(VDW )=482.707 E(ELEC)=-18157.914 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=71.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-994.949 E(kin)=8896.807 temperature=502.140 | | Etotal =-9891.756 grad(E)=36.527 E(BOND)=2962.184 E(ANGL)=2416.227 | | E(DIHE)=2101.028 E(IMPR)=180.370 E(VDW )=567.843 E(ELEC)=-18213.074 | | E(HARM)=0.000 E(CDIH)=20.223 E(NCS )=0.000 E(NOE )=73.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.271 E(kin)=64.047 temperature=3.615 | | Etotal =104.235 grad(E)=0.343 E(BOND)=69.529 E(ANGL)=46.333 | | E(DIHE)=44.876 E(IMPR)=8.046 E(VDW )=98.391 E(ELEC)=63.867 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=8.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-926.222 E(kin)=8868.713 temperature=500.554 | | Etotal =-9794.935 grad(E)=36.599 E(BOND)=2988.259 E(ANGL)=2388.361 | | E(DIHE)=2216.781 E(IMPR)=170.481 E(VDW )=730.220 E(ELEC)=-18373.477 | | E(HARM)=0.000 E(CDIH)=20.139 E(NCS )=0.000 E(NOE )=64.301 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.693 E(kin)=91.696 temperature=5.175 | | Etotal =155.937 grad(E)=0.314 E(BOND)=80.488 E(ANGL)=59.955 | | E(DIHE)=142.704 E(IMPR)=12.767 E(VDW )=196.620 E(ELEC)=227.831 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=11.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1331.732 E(kin)=8849.631 temperature=499.477 | | Etotal =-10181.363 grad(E)=36.689 E(BOND)=2818.304 E(ANGL)=2558.492 | | E(DIHE)=1973.136 E(IMPR)=205.992 E(VDW )=677.514 E(ELEC)=-18515.954 | | E(HARM)=0.000 E(CDIH)=21.197 E(NCS )=0.000 E(NOE )=79.957 | | 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)=-1257.683 E(kin)=8885.229 temperature=501.486 | | Etotal =-10142.912 grad(E)=36.152 E(BOND)=2912.464 E(ANGL)=2428.153 | | E(DIHE)=1992.550 E(IMPR)=191.832 E(VDW )=625.025 E(ELEC)=-18391.013 | | E(HARM)=0.000 E(CDIH)=23.805 E(NCS )=0.000 E(NOE )=74.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.432 E(kin)=71.174 temperature=4.017 | | Etotal =90.854 grad(E)=0.393 E(BOND)=77.867 E(ANGL)=52.722 | | E(DIHE)=27.880 E(IMPR)=9.299 E(VDW )=51.122 E(ELEC)=90.347 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=5.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1036.709 E(kin)=8874.219 temperature=500.865 | | Etotal =-9910.928 grad(E)=36.450 E(BOND)=2962.994 E(ANGL)=2401.625 | | E(DIHE)=2142.038 E(IMPR)=177.598 E(VDW )=695.155 E(ELEC)=-18379.323 | | E(HARM)=0.000 E(CDIH)=21.361 E(NCS )=0.000 E(NOE )=67.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.414 E(kin)=85.759 temperature=4.840 | | Etotal =214.175 grad(E)=0.402 E(BOND)=87.273 E(ANGL)=60.620 | | E(DIHE)=158.141 E(IMPR)=15.453 E(VDW )=170.597 E(ELEC)=193.375 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=11.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1715.385 E(kin)=8847.617 temperature=499.363 | | Etotal =-10563.002 grad(E)=36.161 E(BOND)=2816.477 E(ANGL)=2459.960 | | E(DIHE)=1900.939 E(IMPR)=223.725 E(VDW )=669.951 E(ELEC)=-18729.192 | | E(HARM)=0.000 E(CDIH)=20.390 E(NCS )=0.000 E(NOE )=74.748 | | 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)=-1559.190 E(kin)=8904.989 temperature=502.601 | | Etotal =-10464.179 grad(E)=35.870 E(BOND)=2871.690 E(ANGL)=2474.402 | | E(DIHE)=1923.051 E(IMPR)=202.409 E(VDW )=627.044 E(ELEC)=-18660.283 | | E(HARM)=0.000 E(CDIH)=20.759 E(NCS )=0.000 E(NOE )=76.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.108 E(kin)=67.974 temperature=3.836 | | Etotal =148.198 grad(E)=0.421 E(BOND)=62.718 E(ANGL)=51.355 | | E(DIHE)=20.933 E(IMPR)=9.106 E(VDW )=31.755 E(ELEC)=83.299 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1167.329 E(kin)=8881.911 temperature=501.299 | | Etotal =-10049.241 grad(E)=36.305 E(BOND)=2940.168 E(ANGL)=2419.819 | | E(DIHE)=2087.291 E(IMPR)=183.801 E(VDW )=678.127 E(ELEC)=-18449.563 | | E(HARM)=0.000 E(CDIH)=21.210 E(NCS )=0.000 E(NOE )=69.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=288.343 E(kin)=82.756 temperature=4.671 | | Etotal =311.906 grad(E)=0.478 E(BOND)=90.879 E(ANGL)=66.397 | | E(DIHE)=166.906 E(IMPR)=17.755 E(VDW )=151.490 E(ELEC)=211.142 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=10.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1873.440 E(kin)=8921.633 temperature=503.541 | | Etotal =-10795.073 grad(E)=35.354 E(BOND)=2794.399 E(ANGL)=2470.510 | | E(DIHE)=1936.433 E(IMPR)=220.763 E(VDW )=665.357 E(ELEC)=-18984.268 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=82.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.886 E(kin)=8878.570 temperature=501.110 | | Etotal =-10657.456 grad(E)=35.650 E(BOND)=2838.772 E(ANGL)=2492.486 | | E(DIHE)=1928.597 E(IMPR)=215.749 E(VDW )=716.817 E(ELEC)=-18950.532 | | E(HARM)=0.000 E(CDIH)=20.235 E(NCS )=0.000 E(NOE )=80.420 | | 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)=35.580 E(kin)=55.975 temperature=3.159 | | Etotal =70.215 grad(E)=0.257 E(BOND)=55.210 E(ANGL)=49.424 | | E(DIHE)=19.262 E(IMPR)=4.883 E(VDW )=27.349 E(ELEC)=79.459 | | E(HARM)=0.000 E(CDIH)=4.687 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 250 steps ----------------------------- | E(kin)+E(total)=-1289.641 E(kin)=8881.243 temperature=501.261 | | Etotal =-10170.884 grad(E)=36.174 E(BOND)=2919.889 E(ANGL)=2434.353 | | E(DIHE)=2055.552 E(IMPR)=190.190 E(VDW )=685.865 E(ELEC)=-18549.757 | | E(HARM)=0.000 E(CDIH)=21.015 E(NCS )=0.000 E(NOE )=72.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=355.819 E(kin)=78.149 temperature=4.411 | | Etotal =371.487 grad(E)=0.515 E(BOND)=94.137 E(ANGL)=69.716 | | E(DIHE)=162.449 E(IMPR)=20.500 E(VDW )=136.925 E(ELEC)=277.638 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=10.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2025.914 E(kin)=8940.167 temperature=504.587 | | Etotal =-10966.082 grad(E)=35.056 E(BOND)=2785.569 E(ANGL)=2418.247 | | E(DIHE)=1924.359 E(IMPR)=220.690 E(VDW )=682.702 E(ELEC)=-19090.295 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=71.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.313 E(kin)=8876.965 temperature=501.020 | | Etotal =-10834.277 grad(E)=35.512 E(BOND)=2817.966 E(ANGL)=2464.276 | | E(DIHE)=1932.112 E(IMPR)=218.252 E(VDW )=634.689 E(ELEC)=-19007.109 | | E(HARM)=0.000 E(CDIH)=21.415 E(NCS )=0.000 E(NOE )=84.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.265 E(kin)=44.644 temperature=2.520 | | Etotal =63.580 grad(E)=0.302 E(BOND)=51.917 E(ANGL)=41.950 | | E(DIHE)=7.030 E(IMPR)=4.891 E(VDW )=23.778 E(ELEC)=43.656 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1400.919 E(kin)=8880.530 temperature=501.221 | | Etotal =-10281.449 grad(E)=36.064 E(BOND)=2902.902 E(ANGL)=2439.340 | | E(DIHE)=2034.979 E(IMPR)=194.867 E(VDW )=677.336 E(ELEC)=-18625.982 | | E(HARM)=0.000 E(CDIH)=21.082 E(NCS )=0.000 E(NOE )=74.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=409.588 E(kin)=73.649 temperature=4.157 | | Etotal =420.475 grad(E)=0.545 E(BOND)=96.316 E(ANGL)=66.842 | | E(DIHE)=155.293 E(IMPR)=21.531 E(VDW )=126.814 E(ELEC)=305.949 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=11.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2077.295 E(kin)=8954.359 temperature=505.388 | | Etotal =-11031.654 grad(E)=35.221 E(BOND)=2793.135 E(ANGL)=2484.515 | | E(DIHE)=1896.751 E(IMPR)=228.338 E(VDW )=759.151 E(ELEC)=-19291.177 | | E(HARM)=0.000 E(CDIH)=25.531 E(NCS )=0.000 E(NOE )=72.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.518 E(kin)=8865.772 temperature=500.388 | | Etotal =-10977.289 grad(E)=35.449 E(BOND)=2814.411 E(ANGL)=2483.144 | | E(DIHE)=1900.774 E(IMPR)=228.775 E(VDW )=688.232 E(ELEC)=-19191.165 | | E(HARM)=0.000 E(CDIH)=21.532 E(NCS )=0.000 E(NOE )=77.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.427 E(kin)=56.869 temperature=3.210 | | Etotal =58.227 grad(E)=0.218 E(BOND)=50.899 E(ANGL)=49.844 | | E(DIHE)=13.629 E(IMPR)=7.174 E(VDW )=27.259 E(ELEC)=44.405 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=6.593 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1502.433 E(kin)=8878.422 temperature=501.102 | | Etotal =-10380.855 grad(E)=35.976 E(BOND)=2890.260 E(ANGL)=2445.598 | | E(DIHE)=2015.807 E(IMPR)=199.711 E(VDW )=678.892 E(ELEC)=-18706.722 | | E(HARM)=0.000 E(CDIH)=21.146 E(NCS )=0.000 E(NOE )=74.453 | | 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 350 steps ----------------------- | E(kin)+E(total)=453.693 E(kin)=71.680 temperature=4.046 | | Etotal =459.691 grad(E)=0.555 E(BOND)=96.336 E(ANGL)=66.479 | | E(DIHE)=151.337 E(IMPR)=23.356 E(VDW )=117.920 E(ELEC)=345.874 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=10.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2192.622 E(kin)=8953.719 temperature=505.352 | | Etotal =-11146.341 grad(E)=34.986 E(BOND)=2804.021 E(ANGL)=2452.355 | | E(DIHE)=1926.677 E(IMPR)=222.372 E(VDW )=784.036 E(ELEC)=-19438.859 | | E(HARM)=0.000 E(CDIH)=16.110 E(NCS )=0.000 E(NOE )=86.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.573 E(kin)=8873.503 temperature=500.824 | | Etotal =-10996.076 grad(E)=35.422 E(BOND)=2817.809 E(ANGL)=2495.241 | | E(DIHE)=1899.942 E(IMPR)=225.990 E(VDW )=792.366 E(ELEC)=-19332.303 | | E(HARM)=0.000 E(CDIH)=24.319 E(NCS )=0.000 E(NOE )=80.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.919 E(kin)=57.186 temperature=3.228 | | Etotal =68.368 grad(E)=0.312 E(BOND)=62.272 E(ANGL)=30.019 | | E(DIHE)=8.932 E(IMPR)=3.773 E(VDW )=26.004 E(ELEC)=39.993 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=6.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1579.951 E(kin)=8877.807 temperature=501.067 | | Etotal =-10457.758 grad(E)=35.907 E(BOND)=2881.204 E(ANGL)=2451.803 | | E(DIHE)=2001.324 E(IMPR)=202.996 E(VDW )=693.077 E(ELEC)=-18784.920 | | E(HARM)=0.000 E(CDIH)=21.543 E(NCS )=0.000 E(NOE )=75.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=471.502 E(kin)=70.051 temperature=3.954 | | Etotal =476.323 grad(E)=0.561 E(BOND)=95.809 E(ANGL)=65.186 | | E(DIHE)=146.691 E(IMPR)=23.550 E(VDW )=116.875 E(ELEC)=384.290 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=10.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2367.478 E(kin)=8959.442 temperature=505.675 | | Etotal =-11326.921 grad(E)=35.114 E(BOND)=2834.514 E(ANGL)=2308.118 | | E(DIHE)=1903.064 E(IMPR)=189.336 E(VDW )=676.093 E(ELEC)=-19317.102 | | E(HARM)=0.000 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=65.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2278.090 E(kin)=8881.181 temperature=501.258 | | Etotal =-11159.270 grad(E)=35.289 E(BOND)=2797.120 E(ANGL)=2431.381 | | E(DIHE)=1895.595 E(IMPR)=204.584 E(VDW )=707.063 E(ELEC)=-19294.489 | | E(HARM)=0.000 E(CDIH)=23.230 E(NCS )=0.000 E(NOE )=76.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.049 E(kin)=48.337 temperature=2.728 | | Etotal =63.311 grad(E)=0.291 E(BOND)=52.343 E(ANGL)=42.743 | | E(DIHE)=11.571 E(IMPR)=10.536 E(VDW )=38.913 E(ELEC)=88.772 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=8.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1657.522 E(kin)=8878.182 temperature=501.088 | | Etotal =-10535.703 grad(E)=35.838 E(BOND)=2871.861 E(ANGL)=2449.534 | | E(DIHE)=1989.576 E(IMPR)=203.172 E(VDW )=694.631 E(ELEC)=-18841.539 | | E(HARM)=0.000 E(CDIH)=21.730 E(NCS )=0.000 E(NOE )=75.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=495.870 E(kin)=67.990 temperature=3.837 | | Etotal =500.724 grad(E)=0.572 E(BOND)=95.719 E(ANGL)=63.414 | | E(DIHE)=142.289 E(IMPR)=22.485 E(VDW )=111.039 E(ELEC)=397.229 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=10.491 | | 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 639209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2445.926 E(kin)=8817.787 temperature=497.680 | | Etotal =-11263.712 grad(E)=35.170 E(BOND)=2829.741 E(ANGL)=2388.656 | | E(DIHE)=1893.988 E(IMPR)=196.408 E(VDW )=575.983 E(ELEC)=-19253.325 | | E(HARM)=0.000 E(CDIH)=16.700 E(NCS )=0.000 E(NOE )=88.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.543 E(kin)=8865.317 temperature=500.362 | | Etotal =-11303.860 grad(E)=35.208 E(BOND)=2773.968 E(ANGL)=2360.690 | | E(DIHE)=1904.450 E(IMPR)=201.710 E(VDW )=593.250 E(ELEC)=-19238.103 | | E(HARM)=0.000 E(CDIH)=24.023 E(NCS )=0.000 E(NOE )=76.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.908 E(kin)=57.017 temperature=3.218 | | Etotal =54.681 grad(E)=0.178 E(BOND)=55.653 E(ANGL)=45.556 | | E(DIHE)=7.030 E(IMPR)=5.137 E(VDW )=24.402 E(ELEC)=47.935 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=12.261 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1735.624 E(kin)=8876.895 temperature=501.016 | | Etotal =-10612.519 grad(E)=35.775 E(BOND)=2862.072 E(ANGL)=2440.650 | | E(DIHE)=1981.063 E(IMPR)=203.026 E(VDW )=684.493 E(ELEC)=-18881.195 | | E(HARM)=0.000 E(CDIH)=21.959 E(NCS )=0.000 E(NOE )=75.413 | | 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 500 steps ----------------------- | E(kin)+E(total)=525.625 E(kin)=67.085 temperature=3.786 | | Etotal =528.258 grad(E)=0.577 E(BOND)=97.047 E(ANGL)=67.358 | | E(DIHE)=137.400 E(IMPR)=21.397 E(VDW )=109.915 E(ELEC)=395.469 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=10.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2565.367 E(kin)=8880.622 temperature=501.226 | | Etotal =-11445.988 grad(E)=35.100 E(BOND)=2797.608 E(ANGL)=2416.704 | | E(DIHE)=1895.184 E(IMPR)=200.452 E(VDW )=643.594 E(ELEC)=-19488.320 | | E(HARM)=0.000 E(CDIH)=18.328 E(NCS )=0.000 E(NOE )=70.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.957 E(kin)=8875.417 temperature=500.932 | | Etotal =-11340.374 grad(E)=35.264 E(BOND)=2774.278 E(ANGL)=2383.542 | | E(DIHE)=1892.544 E(IMPR)=199.605 E(VDW )=606.430 E(ELEC)=-19303.434 | | E(HARM)=0.000 E(CDIH)=24.166 E(NCS )=0.000 E(NOE )=82.496 | | 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)=37.866 E(kin)=35.470 temperature=2.002 | | Etotal =61.208 grad(E)=0.171 E(BOND)=55.776 E(ANGL)=33.228 | | E(DIHE)=13.402 E(IMPR)=6.475 E(VDW )=16.748 E(ELEC)=80.052 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=7.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1801.927 E(kin)=8876.761 temperature=501.008 | | Etotal =-10678.688 grad(E)=35.729 E(BOND)=2854.091 E(ANGL)=2435.458 | | E(DIHE)=1973.016 E(IMPR)=202.715 E(VDW )=677.396 E(ELEC)=-18919.581 | | E(HARM)=0.000 E(CDIH)=22.160 E(NCS )=0.000 E(NOE )=76.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=543.375 E(kin)=64.852 temperature=3.660 | | Etotal =545.721 grad(E)=0.572 E(BOND)=97.374 E(ANGL)=67.041 | | E(DIHE)=133.516 E(IMPR)=20.518 E(VDW )=107.294 E(ELEC)=396.856 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=10.646 | | 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 657023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2602.183 E(kin)=8848.704 temperature=499.425 | | Etotal =-11450.887 grad(E)=35.139 E(BOND)=2815.912 E(ANGL)=2331.111 | | E(DIHE)=1888.761 E(IMPR)=209.627 E(VDW )=678.549 E(ELEC)=-19474.694 | | E(HARM)=0.000 E(CDIH)=26.842 E(NCS )=0.000 E(NOE )=73.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.136 E(kin)=8862.402 temperature=500.198 | | Etotal =-11429.538 grad(E)=35.217 E(BOND)=2774.080 E(ANGL)=2391.216 | | E(DIHE)=1907.971 E(IMPR)=211.144 E(VDW )=672.056 E(ELEC)=-19484.779 | | E(HARM)=0.000 E(CDIH)=22.468 E(NCS )=0.000 E(NOE )=76.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.934 E(kin)=35.450 temperature=2.001 | | Etotal =44.933 grad(E)=0.186 E(BOND)=45.269 E(ANGL)=28.206 | | E(DIHE)=7.988 E(IMPR)=6.897 E(VDW )=29.946 E(ELEC)=23.850 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=6.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1865.694 E(kin)=8875.564 temperature=500.941 | | Etotal =-10741.259 grad(E)=35.686 E(BOND)=2847.423 E(ANGL)=2431.771 | | E(DIHE)=1967.596 E(IMPR)=203.418 E(VDW )=676.951 E(ELEC)=-18966.680 | | E(HARM)=0.000 E(CDIH)=22.186 E(NCS )=0.000 E(NOE )=76.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=561.646 E(kin)=63.054 temperature=3.559 | | Etotal =562.342 grad(E)=0.568 E(BOND)=96.703 E(ANGL)=65.847 | | E(DIHE)=129.110 E(IMPR)=19.882 E(VDW )=103.100 E(ELEC)=410.877 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=10.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2619.458 E(kin)=8844.631 temperature=499.195 | | Etotal =-11464.090 grad(E)=34.896 E(BOND)=2770.927 E(ANGL)=2401.857 | | E(DIHE)=1850.286 E(IMPR)=209.232 E(VDW )=596.546 E(ELEC)=-19390.161 | | E(HARM)=0.000 E(CDIH)=21.206 E(NCS )=0.000 E(NOE )=76.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.651 E(kin)=8859.746 temperature=500.048 | | Etotal =-11494.397 grad(E)=35.095 E(BOND)=2755.331 E(ANGL)=2365.475 | | E(DIHE)=1880.334 E(IMPR)=211.472 E(VDW )=561.707 E(ELEC)=-19365.349 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=76.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.718 E(kin)=39.305 temperature=2.218 | | Etotal =40.202 grad(E)=0.228 E(BOND)=46.234 E(ANGL)=35.174 | | E(DIHE)=17.027 E(IMPR)=4.331 E(VDW )=66.736 E(ELEC)=71.070 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=12.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1924.845 E(kin)=8874.347 temperature=500.872 | | Etotal =-10799.192 grad(E)=35.641 E(BOND)=2840.339 E(ANGL)=2426.672 | | E(DIHE)=1960.883 E(IMPR)=204.037 E(VDW )=668.086 E(ELEC)=-18997.347 | | E(HARM)=0.000 E(CDIH)=22.008 E(NCS )=0.000 E(NOE )=76.130 | | 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 650 steps ----------------------- | E(kin)+E(total)=577.220 E(kin)=61.697 temperature=3.482 | | Etotal =576.457 grad(E)=0.571 E(BOND)=96.947 E(ANGL)=66.404 | | E(DIHE)=126.294 E(IMPR)=19.260 E(VDW )=105.345 E(ELEC)=409.277 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=10.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2526.354 E(kin)=8883.736 temperature=501.402 | | Etotal =-11410.090 grad(E)=34.728 E(BOND)=2740.891 E(ANGL)=2378.228 | | E(DIHE)=1892.669 E(IMPR)=206.055 E(VDW )=508.247 E(ELEC)=-19232.220 | | E(HARM)=0.000 E(CDIH)=23.224 E(NCS )=0.000 E(NOE )=72.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.230 E(kin)=8848.587 temperature=499.418 | | Etotal =-11389.817 grad(E)=35.088 E(BOND)=2761.333 E(ANGL)=2399.197 | | E(DIHE)=1879.862 E(IMPR)=212.536 E(VDW )=579.254 E(ELEC)=-19322.729 | | E(HARM)=0.000 E(CDIH)=22.705 E(NCS )=0.000 E(NOE )=78.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.159 E(kin)=40.107 temperature=2.264 | | Etotal =44.160 grad(E)=0.190 E(BOND)=38.735 E(ANGL)=37.292 | | E(DIHE)=12.518 E(IMPR)=2.833 E(VDW )=37.268 E(ELEC)=56.489 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=9.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1968.872 E(kin)=8872.507 temperature=500.768 | | Etotal =-10841.380 grad(E)=35.601 E(BOND)=2834.696 E(ANGL)=2424.709 | | E(DIHE)=1955.096 E(IMPR)=204.644 E(VDW )=661.741 E(ELEC)=-19020.589 | | E(HARM)=0.000 E(CDIH)=22.058 E(NCS )=0.000 E(NOE )=76.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=578.496 E(kin)=60.775 temperature=3.430 | | Etotal =576.059 grad(E)=0.571 E(BOND)=96.169 E(ANGL)=65.146 | | E(DIHE)=123.521 E(IMPR)=18.703 E(VDW )=104.535 E(ELEC)=403.476 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=10.502 | | 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 680425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2554.902 E(kin)=8925.436 temperature=503.755 | | Etotal =-11480.337 grad(E)=35.085 E(BOND)=2731.883 E(ANGL)=2398.409 | | E(DIHE)=1916.477 E(IMPR)=212.434 E(VDW )=531.252 E(ELEC)=-19361.671 | | E(HARM)=0.000 E(CDIH)=21.027 E(NCS )=0.000 E(NOE )=69.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2538.472 E(kin)=8864.852 temperature=500.336 | | Etotal =-11403.324 grad(E)=35.094 E(BOND)=2757.077 E(ANGL)=2404.656 | | E(DIHE)=1910.812 E(IMPR)=200.903 E(VDW )=524.641 E(ELEC)=-19290.876 | | E(HARM)=0.000 E(CDIH)=20.813 E(NCS )=0.000 E(NOE )=68.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.019 E(kin)=53.068 temperature=2.995 | | Etotal =64.380 grad(E)=0.158 E(BOND)=40.189 E(ANGL)=35.240 | | E(DIHE)=13.716 E(IMPR)=4.949 E(VDW )=21.368 E(ELEC)=64.720 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2006.846 E(kin)=8871.997 temperature=500.739 | | Etotal =-10878.843 grad(E)=35.567 E(BOND)=2829.521 E(ANGL)=2423.372 | | E(DIHE)=1952.144 E(IMPR)=204.395 E(VDW )=652.601 E(ELEC)=-19038.608 | | E(HARM)=0.000 E(CDIH)=21.975 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 750 steps ----------------------- | E(kin)+E(total)=576.770 E(kin)=60.322 temperature=3.405 | | Etotal =574.148 grad(E)=0.567 E(BOND)=95.470 E(ANGL)=63.788 | | E(DIHE)=119.895 E(IMPR)=18.138 E(VDW )=106.766 E(ELEC)=395.936 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=10.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2613.040 E(kin)=8812.382 temperature=497.375 | | Etotal =-11425.422 grad(E)=35.370 E(BOND)=2812.401 E(ANGL)=2366.057 | | E(DIHE)=1907.064 E(IMPR)=191.254 E(VDW )=537.251 E(ELEC)=-19329.009 | | E(HARM)=0.000 E(CDIH)=23.571 E(NCS )=0.000 E(NOE )=65.988 | | 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)=-2612.518 E(kin)=8864.145 temperature=500.296 | | Etotal =-11476.663 grad(E)=35.084 E(BOND)=2755.310 E(ANGL)=2390.128 | | E(DIHE)=1902.792 E(IMPR)=208.608 E(VDW )=522.531 E(ELEC)=-19346.751 | | E(HARM)=0.000 E(CDIH)=20.875 E(NCS )=0.000 E(NOE )=69.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.638 E(kin)=55.993 temperature=3.160 | | Etotal =61.861 grad(E)=0.238 E(BOND)=40.946 E(ANGL)=34.824 | | E(DIHE)=10.923 E(IMPR)=9.540 E(VDW )=28.602 E(ELEC)=65.429 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2044.700 E(kin)=8871.506 temperature=500.712 | | Etotal =-10916.207 grad(E)=35.537 E(BOND)=2824.883 E(ANGL)=2421.294 | | E(DIHE)=1949.059 E(IMPR)=204.658 E(VDW )=644.472 E(ELEC)=-19057.867 | | E(HARM)=0.000 E(CDIH)=21.906 E(NCS )=0.000 E(NOE )=75.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=577.460 E(kin)=60.091 temperature=3.392 | | Etotal =574.650 grad(E)=0.565 E(BOND)=94.722 E(ANGL)=62.890 | | E(DIHE)=116.733 E(IMPR)=17.753 E(VDW )=108.300 E(ELEC)=390.894 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=10.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2621.210 E(kin)=8903.221 temperature=502.502 | | Etotal =-11524.431 grad(E)=35.018 E(BOND)=2778.905 E(ANGL)=2387.829 | | E(DIHE)=1896.456 E(IMPR)=202.600 E(VDW )=481.080 E(ELEC)=-19356.425 | | E(HARM)=0.000 E(CDIH)=19.316 E(NCS )=0.000 E(NOE )=65.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.949 E(kin)=8861.187 temperature=500.129 | | Etotal =-11483.136 grad(E)=35.116 E(BOND)=2763.472 E(ANGL)=2373.137 | | E(DIHE)=1908.105 E(IMPR)=202.576 E(VDW )=474.908 E(ELEC)=-19292.698 | | E(HARM)=0.000 E(CDIH)=20.484 E(NCS )=0.000 E(NOE )=66.880 | | 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)=15.701 E(kin)=41.893 temperature=2.364 | | Etotal =42.051 grad(E)=0.187 E(BOND)=38.175 E(ANGL)=33.977 | | E(DIHE)=10.270 E(IMPR)=9.328 E(VDW )=65.679 E(ELEC)=67.275 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2078.656 E(kin)=8870.899 temperature=500.677 | | Etotal =-10949.555 grad(E)=35.512 E(BOND)=2821.271 E(ANGL)=2418.462 | | E(DIHE)=1946.650 E(IMPR)=204.536 E(VDW )=634.497 E(ELEC)=-19071.680 | | E(HARM)=0.000 E(CDIH)=21.823 E(NCS )=0.000 E(NOE )=74.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=576.461 E(kin)=59.225 temperature=3.343 | | Etotal =573.320 grad(E)=0.559 E(BOND)=93.483 E(ANGL)=62.600 | | E(DIHE)=113.684 E(IMPR)=17.378 E(VDW )=113.510 E(ELEC)=383.575 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=10.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2750.633 E(kin)=8820.703 temperature=497.844 | | Etotal =-11571.336 grad(E)=34.916 E(BOND)=2801.336 E(ANGL)=2370.995 | | E(DIHE)=1874.346 E(IMPR)=207.047 E(VDW )=505.197 E(ELEC)=-19451.596 | | E(HARM)=0.000 E(CDIH)=23.892 E(NCS )=0.000 E(NOE )=97.447 | | 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)=-2703.239 E(kin)=8872.763 temperature=500.783 | | Etotal =-11576.003 grad(E)=35.035 E(BOND)=2765.992 E(ANGL)=2361.782 | | E(DIHE)=1884.317 E(IMPR)=212.011 E(VDW )=493.482 E(ELEC)=-19398.427 | | E(HARM)=0.000 E(CDIH)=21.498 E(NCS )=0.000 E(NOE )=83.342 | | 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)=28.344 E(kin)=42.656 temperature=2.408 | | Etotal =43.358 grad(E)=0.230 E(BOND)=43.709 E(ANGL)=38.543 | | E(DIHE)=10.214 E(IMPR)=4.881 E(VDW )=40.918 E(ELEC)=39.496 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=7.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2113.355 E(kin)=8871.003 temperature=500.683 | | Etotal =-10984.358 grad(E)=35.486 E(BOND)=2818.200 E(ANGL)=2415.313 | | E(DIHE)=1943.187 E(IMPR)=204.951 E(VDW )=626.663 E(ELEC)=-19089.833 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=75.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=578.238 E(kin)=58.429 temperature=3.298 | | Etotal =575.439 grad(E)=0.557 E(BOND)=92.304 E(ANGL)=62.866 | | E(DIHE)=111.426 E(IMPR)=17.014 E(VDW )=115.348 E(ELEC)=380.321 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=10.301 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2645.929 E(kin)=8909.166 temperature=502.837 | | Etotal =-11555.095 grad(E)=34.762 E(BOND)=2690.494 E(ANGL)=2408.992 | | E(DIHE)=1900.542 E(IMPR)=198.208 E(VDW )=487.909 E(ELEC)=-19322.841 | | E(HARM)=0.000 E(CDIH)=23.463 E(NCS )=0.000 E(NOE )=58.139 | | 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)=-2690.609 E(kin)=8847.056 temperature=499.332 | | Etotal =-11537.665 grad(E)=35.019 E(BOND)=2753.280 E(ANGL)=2394.549 | | E(DIHE)=1892.569 E(IMPR)=206.332 E(VDW )=528.921 E(ELEC)=-19401.288 | | E(HARM)=0.000 E(CDIH)=18.646 E(NCS )=0.000 E(NOE )=69.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.440 E(kin)=46.027 temperature=2.598 | | Etotal =58.323 grad(E)=0.253 E(BOND)=45.379 E(ANGL)=35.805 | | E(DIHE)=12.407 E(IMPR)=3.810 E(VDW )=21.374 E(ELEC)=36.623 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=12.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2143.737 E(kin)=8869.742 temperature=500.612 | | Etotal =-11013.479 grad(E)=35.461 E(BOND)=2814.783 E(ANGL)=2414.220 | | E(DIHE)=1940.523 E(IMPR)=205.024 E(VDW )=621.519 E(ELEC)=-19106.225 | | E(HARM)=0.000 E(CDIH)=21.638 E(NCS )=0.000 E(NOE )=75.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=577.458 E(kin)=58.090 temperature=3.279 | | Etotal =573.713 grad(E)=0.555 E(BOND)=91.598 E(ANGL)=61.912 | | E(DIHE)=109.078 E(IMPR)=16.586 E(VDW )=114.478 E(ELEC)=376.747 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=10.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2758.133 E(kin)=8875.195 temperature=500.920 | | Etotal =-11633.328 grad(E)=35.050 E(BOND)=2667.384 E(ANGL)=2409.683 | | E(DIHE)=1890.425 E(IMPR)=201.068 E(VDW )=511.199 E(ELEC)=-19385.340 | | E(HARM)=0.000 E(CDIH)=23.354 E(NCS )=0.000 E(NOE )=48.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2733.078 E(kin)=8874.555 temperature=500.884 | | Etotal =-11607.633 grad(E)=34.979 E(BOND)=2737.630 E(ANGL)=2377.603 | | E(DIHE)=1890.333 E(IMPR)=199.114 E(VDW )=476.024 E(ELEC)=-19378.327 | | E(HARM)=0.000 E(CDIH)=22.676 E(NCS )=0.000 E(NOE )=67.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.126 E(kin)=57.865 temperature=3.266 | | Etotal =58.789 grad(E)=0.305 E(BOND)=49.942 E(ANGL)=37.774 | | E(DIHE)=11.033 E(IMPR)=6.617 E(VDW )=15.123 E(ELEC)=40.240 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=8.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2173.204 E(kin)=8869.983 temperature=500.626 | | Etotal =-11043.187 grad(E)=35.437 E(BOND)=2810.925 E(ANGL)=2412.389 | | E(DIHE)=1938.014 E(IMPR)=204.728 E(VDW )=614.244 E(ELEC)=-19119.830 | | E(HARM)=0.000 E(CDIH)=21.690 E(NCS )=0.000 E(NOE )=74.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=577.366 E(kin)=58.088 temperature=3.279 | | Etotal =574.135 grad(E)=0.555 E(BOND)=91.532 E(ANGL)=61.453 | | E(DIHE)=106.906 E(IMPR)=16.284 E(VDW )=116.047 E(ELEC)=372.075 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=10.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2715.687 E(kin)=8878.858 temperature=501.127 | | Etotal =-11594.545 grad(E)=34.753 E(BOND)=2665.306 E(ANGL)=2393.617 | | E(DIHE)=1921.612 E(IMPR)=195.430 E(VDW )=521.051 E(ELEC)=-19372.776 | | E(HARM)=0.000 E(CDIH)=23.824 E(NCS )=0.000 E(NOE )=57.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2729.040 E(kin)=8851.713 temperature=499.594 | | Etotal =-11580.753 grad(E)=34.979 E(BOND)=2748.385 E(ANGL)=2373.472 | | E(DIHE)=1903.380 E(IMPR)=199.930 E(VDW )=493.922 E(ELEC)=-19379.796 | | E(HARM)=0.000 E(CDIH)=20.464 E(NCS )=0.000 E(NOE )=59.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.734 E(kin)=47.722 temperature=2.693 | | Etotal =49.656 grad(E)=0.322 E(BOND)=41.276 E(ANGL)=44.244 | | E(DIHE)=5.947 E(IMPR)=3.301 E(VDW )=26.161 E(ELEC)=45.420 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=6.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2199.672 E(kin)=8869.113 temperature=500.577 | | Etotal =-11068.785 grad(E)=35.415 E(BOND)=2807.947 E(ANGL)=2410.536 | | E(DIHE)=1936.364 E(IMPR)=204.500 E(VDW )=608.514 E(ELEC)=-19132.210 | | E(HARM)=0.000 E(CDIH)=21.632 E(NCS )=0.000 E(NOE )=73.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=575.764 E(kin)=57.768 temperature=3.260 | | Etotal =571.976 grad(E)=0.555 E(BOND)=90.761 E(ANGL)=61.307 | | E(DIHE)=104.598 E(IMPR)=15.941 E(VDW )=116.253 E(ELEC)=367.438 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=10.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2654.696 E(kin)=8935.542 temperature=504.326 | | Etotal =-11590.238 grad(E)=34.723 E(BOND)=2700.946 E(ANGL)=2342.523 | | E(DIHE)=1895.935 E(IMPR)=187.341 E(VDW )=409.587 E(ELEC)=-19223.198 | | E(HARM)=0.000 E(CDIH)=30.256 E(NCS )=0.000 E(NOE )=66.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2683.394 E(kin)=8853.701 temperature=499.707 | | Etotal =-11537.095 grad(E)=35.058 E(BOND)=2753.981 E(ANGL)=2356.689 | | E(DIHE)=1908.839 E(IMPR)=194.655 E(VDW )=484.408 E(ELEC)=-19327.027 | | E(HARM)=0.000 E(CDIH)=24.396 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)=39.640 E(kin)=49.671 temperature=2.803 | | Etotal =59.491 grad(E)=0.209 E(BOND)=39.547 E(ANGL)=40.293 | | E(DIHE)=11.048 E(IMPR)=8.704 E(VDW )=58.919 E(ELEC)=66.755 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=7.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2221.660 E(kin)=8868.413 temperature=500.537 | | Etotal =-11090.072 grad(E)=35.399 E(BOND)=2805.494 E(ANGL)=2408.088 | | E(DIHE)=1935.113 E(IMPR)=204.052 E(VDW )=602.873 E(ELEC)=-19141.065 | | E(HARM)=0.000 E(CDIH)=21.757 E(NCS )=0.000 E(NOE )=73.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=571.541 E(kin)=57.514 temperature=3.246 | | Etotal =567.417 grad(E)=0.549 E(BOND)=89.781 E(ANGL)=61.541 | | E(DIHE)=102.381 E(IMPR)=15.818 E(VDW )=117.161 E(ELEC)=361.556 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=10.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2593.978 E(kin)=8828.045 temperature=498.259 | | Etotal =-11422.023 grad(E)=35.472 E(BOND)=2767.498 E(ANGL)=2440.732 | | E(DIHE)=1903.882 E(IMPR)=208.404 E(VDW )=349.430 E(ELEC)=-19175.882 | | E(HARM)=0.000 E(CDIH)=16.130 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)=-2616.244 E(kin)=8850.162 temperature=499.507 | | Etotal =-11466.406 grad(E)=35.151 E(BOND)=2756.239 E(ANGL)=2441.722 | | E(DIHE)=1879.553 E(IMPR)=200.435 E(VDW )=411.553 E(ELEC)=-19244.196 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=67.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.272 E(kin)=42.120 temperature=2.377 | | Etotal =51.185 grad(E)=0.286 E(BOND)=41.780 E(ANGL)=47.461 | | E(DIHE)=10.905 E(IMPR)=5.642 E(VDW )=27.881 E(ELEC)=39.974 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2238.816 E(kin)=8867.619 temperature=500.492 | | Etotal =-11106.435 grad(E)=35.388 E(BOND)=2803.352 E(ANGL)=2409.551 | | E(DIHE)=1932.698 E(IMPR)=203.895 E(VDW )=594.555 E(ELEC)=-19145.549 | | E(HARM)=0.000 E(CDIH)=21.715 E(NCS )=0.000 E(NOE )=73.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=564.783 E(kin)=57.053 temperature=3.220 | | Etotal =560.328 grad(E)=0.543 E(BOND)=88.809 E(ANGL)=61.381 | | E(DIHE)=100.795 E(IMPR)=15.533 E(VDW )=121.185 E(ELEC)=354.332 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2618.657 E(kin)=8839.148 temperature=498.885 | | Etotal =-11457.805 grad(E)=35.047 E(BOND)=2718.828 E(ANGL)=2478.543 | | E(DIHE)=1864.494 E(IMPR)=187.529 E(VDW )=432.642 E(ELEC)=-19249.187 | | E(HARM)=0.000 E(CDIH)=23.561 E(NCS )=0.000 E(NOE )=85.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.188 E(kin)=8861.227 temperature=500.131 | | Etotal =-11513.414 grad(E)=35.085 E(BOND)=2742.735 E(ANGL)=2419.553 | | E(DIHE)=1884.081 E(IMPR)=201.099 E(VDW )=368.256 E(ELEC)=-19224.668 | | E(HARM)=0.000 E(CDIH)=21.432 E(NCS )=0.000 E(NOE )=74.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.906 E(kin)=49.161 temperature=2.775 | | Etotal =59.775 grad(E)=0.206 E(BOND)=40.329 E(ANGL)=40.409 | | E(DIHE)=12.864 E(IMPR)=6.989 E(VDW )=42.309 E(ELEC)=42.713 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=4.294 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2256.039 E(kin)=8867.353 temperature=500.477 | | Etotal =-11123.392 grad(E)=35.376 E(BOND)=2800.827 E(ANGL)=2409.967 | | E(DIHE)=1930.672 E(IMPR)=203.778 E(VDW )=585.126 E(ELEC)=-19148.846 | | E(HARM)=0.000 E(CDIH)=21.704 E(NCS )=0.000 E(NOE )=73.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=559.097 E(kin)=56.760 temperature=3.204 | | Etotal =554.661 grad(E)=0.536 E(BOND)=88.164 E(ANGL)=60.685 | | E(DIHE)=99.185 E(IMPR)=15.283 E(VDW )=127.253 E(ELEC)=347.341 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=10.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2654.779 E(kin)=8854.315 temperature=499.741 | | Etotal =-11509.094 grad(E)=35.266 E(BOND)=2769.994 E(ANGL)=2415.283 | | E(DIHE)=1889.148 E(IMPR)=193.464 E(VDW )=414.892 E(ELEC)=-19282.813 | | E(HARM)=0.000 E(CDIH)=17.125 E(NCS )=0.000 E(NOE )=73.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2695.107 E(kin)=8864.806 temperature=500.333 | | Etotal =-11559.912 grad(E)=35.055 E(BOND)=2733.480 E(ANGL)=2420.136 | | E(DIHE)=1878.156 E(IMPR)=186.730 E(VDW )=419.541 E(ELEC)=-19295.017 | | E(HARM)=0.000 E(CDIH)=20.912 E(NCS )=0.000 E(NOE )=76.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.490 E(kin)=52.433 temperature=2.959 | | Etotal =68.933 grad(E)=0.226 E(BOND)=48.904 E(ANGL)=36.603 | | E(DIHE)=11.945 E(IMPR)=7.089 E(VDW )=32.328 E(ELEC)=38.017 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=4.935 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2273.602 E(kin)=8867.251 temperature=500.471 | | Etotal =-11140.853 grad(E)=35.363 E(BOND)=2798.133 E(ANGL)=2410.374 | | E(DIHE)=1928.571 E(IMPR)=203.097 E(VDW )=578.502 E(ELEC)=-19154.692 | | E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=73.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=554.631 E(kin)=56.596 temperature=3.194 | | Etotal =550.318 grad(E)=0.531 E(BOND)=87.930 E(ANGL)=59.941 | | E(DIHE)=97.754 E(IMPR)=15.407 E(VDW )=128.998 E(ELEC)=341.611 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=10.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2814.568 E(kin)=8901.638 temperature=502.412 | | Etotal =-11716.206 grad(E)=34.880 E(BOND)=2641.222 E(ANGL)=2357.826 | | E(DIHE)=1893.953 E(IMPR)=189.433 E(VDW )=505.248 E(ELEC)=-19402.449 | | E(HARM)=0.000 E(CDIH)=22.725 E(NCS )=0.000 E(NOE )=75.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.940 E(kin)=8878.894 temperature=501.129 | | Etotal =-11663.834 grad(E)=34.957 E(BOND)=2731.950 E(ANGL)=2360.395 | | E(DIHE)=1879.545 E(IMPR)=186.675 E(VDW )=515.038 E(ELEC)=-19431.678 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=74.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.910 E(kin)=46.181 temperature=2.606 | | Etotal =40.240 grad(E)=0.199 E(BOND)=48.156 E(ANGL)=30.090 | | E(DIHE)=12.457 E(IMPR)=4.527 E(VDW )=67.021 E(ELEC)=68.807 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2293.269 E(kin)=8867.699 temperature=500.497 | | Etotal =-11160.968 grad(E)=35.347 E(BOND)=2795.587 E(ANGL)=2408.452 | | E(DIHE)=1926.686 E(IMPR)=202.465 E(VDW )=576.061 E(ELEC)=-19165.346 | | E(HARM)=0.000 E(CDIH)=21.599 E(NCS )=0.000 E(NOE )=73.528 | | E(COUP)=0.000 E(CARB)=0.000 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)=552.740 E(kin)=56.276 temperature=3.176 | | Etotal =548.980 grad(E)=0.528 E(BOND)=87.667 E(ANGL)=59.849 | | E(DIHE)=96.349 E(IMPR)=15.460 E(VDW )=127.758 E(ELEC)=339.454 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=10.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2724.768 E(kin)=8797.048 temperature=496.509 | | Etotal =-11521.816 grad(E)=35.175 E(BOND)=2751.165 E(ANGL)=2415.628 | | E(DIHE)=1866.496 E(IMPR)=206.729 E(VDW )=448.121 E(ELEC)=-19311.468 | | E(HARM)=0.000 E(CDIH)=22.997 E(NCS )=0.000 E(NOE )=78.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2765.220 E(kin)=8846.604 temperature=499.306 | | Etotal =-11611.824 grad(E)=34.980 E(BOND)=2733.487 E(ANGL)=2370.093 | | E(DIHE)=1874.627 E(IMPR)=192.417 E(VDW )=404.049 E(ELEC)=-19286.051 | | E(HARM)=0.000 E(CDIH)=22.483 E(NCS )=0.000 E(NOE )=77.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.092 E(kin)=38.894 temperature=2.195 | | Etotal =43.579 grad(E)=0.231 E(BOND)=47.978 E(ANGL)=36.409 | | E(DIHE)=10.585 E(IMPR)=6.645 E(VDW )=31.389 E(ELEC)=54.865 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=5.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2310.749 E(kin)=8866.917 temperature=500.453 | | Etotal =-11177.666 grad(E)=35.334 E(BOND)=2793.287 E(ANGL)=2407.031 | | E(DIHE)=1924.758 E(IMPR)=202.093 E(VDW )=569.691 E(ELEC)=-19169.816 | | E(HARM)=0.000 E(CDIH)=21.632 E(NCS )=0.000 E(NOE )=73.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=549.705 E(kin)=55.871 temperature=3.153 | | Etotal =545.470 grad(E)=0.525 E(BOND)=87.314 E(ANGL)=59.589 | | E(DIHE)=95.079 E(IMPR)=15.343 E(VDW )=129.651 E(ELEC)=334.055 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=10.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2670.775 E(kin)=8849.460 temperature=499.467 | | Etotal =-11520.235 grad(E)=34.727 E(BOND)=2690.213 E(ANGL)=2362.714 | | E(DIHE)=1842.767 E(IMPR)=203.125 E(VDW )=299.369 E(ELEC)=-19012.494 | | E(HARM)=0.000 E(CDIH)=17.253 E(NCS )=0.000 E(NOE )=76.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.554 E(kin)=8851.831 temperature=499.601 | | Etotal =-11534.384 grad(E)=35.006 E(BOND)=2737.754 E(ANGL)=2393.737 | | E(DIHE)=1844.059 E(IMPR)=198.945 E(VDW )=386.614 E(ELEC)=-19191.876 | | E(HARM)=0.000 E(CDIH)=23.273 E(NCS )=0.000 E(NOE )=73.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.565 E(kin)=44.032 temperature=2.485 | | Etotal =48.039 grad(E)=0.160 E(BOND)=49.979 E(ANGL)=37.112 | | E(DIHE)=13.568 E(IMPR)=3.608 E(VDW )=74.901 E(ELEC)=106.816 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=7.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2324.027 E(kin)=8866.378 temperature=500.422 | | Etotal =-11190.406 grad(E)=35.322 E(BOND)=2791.304 E(ANGL)=2406.556 | | E(DIHE)=1921.875 E(IMPR)=201.980 E(VDW )=563.152 E(ELEC)=-19170.604 | | E(HARM)=0.000 E(CDIH)=21.690 E(NCS )=0.000 E(NOE )=73.640 | | 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 1400 steps ----------------------- | E(kin)+E(total)=544.220 E(kin)=55.562 temperature=3.136 | | Etotal =539.792 grad(E)=0.520 E(BOND)=86.873 E(ANGL)=58.986 | | E(DIHE)=94.594 E(IMPR)=15.093 E(VDW )=132.528 E(ELEC)=328.681 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=10.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2603.443 E(kin)=8845.187 temperature=499.226 | | Etotal =-11448.630 grad(E)=35.050 E(BOND)=2774.817 E(ANGL)=2370.996 | | E(DIHE)=1835.492 E(IMPR)=192.208 E(VDW )=418.511 E(ELEC)=-19138.717 | | E(HARM)=0.000 E(CDIH)=27.245 E(NCS )=0.000 E(NOE )=70.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2609.998 E(kin)=8851.011 temperature=499.555 | | Etotal =-11461.010 grad(E)=35.101 E(BOND)=2739.909 E(ANGL)=2387.492 | | E(DIHE)=1842.625 E(IMPR)=192.283 E(VDW )=335.160 E(ELEC)=-19056.976 | | E(HARM)=0.000 E(CDIH)=24.282 E(NCS )=0.000 E(NOE )=74.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.638 E(kin)=49.338 temperature=2.785 | | Etotal =46.759 grad(E)=0.186 E(BOND)=50.904 E(ANGL)=32.173 | | E(DIHE)=7.938 E(IMPR)=6.875 E(VDW )=38.510 E(ELEC)=66.242 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=6.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2333.888 E(kin)=8865.849 temperature=500.392 | | Etotal =-11199.737 grad(E)=35.314 E(BOND)=2789.532 E(ANGL)=2405.899 | | E(DIHE)=1919.143 E(IMPR)=201.646 E(VDW )=555.290 E(ELEC)=-19166.686 | | E(HARM)=0.000 E(CDIH)=21.780 E(NCS )=0.000 E(NOE )=73.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=537.311 E(kin)=55.430 temperature=3.128 | | Etotal =532.768 grad(E)=0.513 E(BOND)=86.394 E(ANGL)=58.371 | | E(DIHE)=94.079 E(IMPR)=14.990 E(VDW )=136.893 E(ELEC)=323.863 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=9.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2521.332 E(kin)=8887.978 temperature=501.641 | | Etotal =-11409.310 grad(E)=34.830 E(BOND)=2762.176 E(ANGL)=2395.326 | | E(DIHE)=1906.763 E(IMPR)=202.122 E(VDW )=385.992 E(ELEC)=-19149.656 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=71.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.282 E(kin)=8849.172 temperature=499.451 | | Etotal =-11439.455 grad(E)=35.048 E(BOND)=2746.516 E(ANGL)=2393.262 | | E(DIHE)=1872.338 E(IMPR)=200.523 E(VDW )=401.007 E(ELEC)=-19151.961 | | E(HARM)=0.000 E(CDIH)=24.684 E(NCS )=0.000 E(NOE )=74.178 | | 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)=29.346 E(kin)=40.387 temperature=2.279 | | Etotal =53.569 grad(E)=0.170 E(BOND)=39.334 E(ANGL)=21.997 | | E(DIHE)=25.469 E(IMPR)=7.491 E(VDW )=17.567 E(ELEC)=36.936 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=6.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2342.435 E(kin)=8865.293 temperature=500.361 | | Etotal =-11207.728 grad(E)=35.305 E(BOND)=2788.098 E(ANGL)=2405.478 | | E(DIHE)=1917.583 E(IMPR)=201.609 E(VDW )=550.148 E(ELEC)=-19166.195 | | E(HARM)=0.000 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=73.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=530.308 E(kin)=55.076 temperature=3.109 | | Etotal =525.668 grad(E)=0.508 E(BOND)=85.594 E(ANGL)=57.575 | | E(DIHE)=92.995 E(IMPR)=14.803 E(VDW )=137.450 E(ELEC)=318.502 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2726.396 E(kin)=8954.847 temperature=505.415 | | Etotal =-11681.243 grad(E)=34.458 E(BOND)=2732.596 E(ANGL)=2286.878 | | E(DIHE)=1872.105 E(IMPR)=194.411 E(VDW )=427.679 E(ELEC)=-19296.507 | | E(HARM)=0.000 E(CDIH)=21.492 E(NCS )=0.000 E(NOE )=80.103 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2634.773 E(kin)=8886.628 temperature=501.565 | | Etotal =-11521.401 grad(E)=34.929 E(BOND)=2732.433 E(ANGL)=2360.607 | | E(DIHE)=1878.228 E(IMPR)=199.167 E(VDW )=368.519 E(ELEC)=-19144.190 | | E(HARM)=0.000 E(CDIH)=21.623 E(NCS )=0.000 E(NOE )=62.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.502 E(kin)=52.235 temperature=2.948 | | Etotal =74.915 grad(E)=0.268 E(BOND)=43.638 E(ANGL)=42.448 | | E(DIHE)=10.757 E(IMPR)=5.257 E(VDW )=27.481 E(ELEC)=66.788 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=9.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2351.865 E(kin)=8865.981 temperature=500.400 | | Etotal =-11217.846 grad(E)=35.293 E(BOND)=2786.302 E(ANGL)=2404.030 | | E(DIHE)=1916.313 E(IMPR)=201.530 E(VDW )=544.289 E(ELEC)=-19165.485 | | E(HARM)=0.000 E(CDIH)=21.868 E(NCS )=0.000 E(NOE )=73.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=524.352 E(kin)=55.116 temperature=3.111 | | Etotal =520.256 grad(E)=0.506 E(BOND)=85.136 E(ANGL)=57.696 | | E(DIHE)=91.767 E(IMPR)=14.599 E(VDW )=139.058 E(ELEC)=313.576 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=10.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2595.130 E(kin)=8776.378 temperature=495.343 | | Etotal =-11371.507 grad(E)=35.202 E(BOND)=2773.421 E(ANGL)=2417.653 | | E(DIHE)=1868.763 E(IMPR)=194.903 E(VDW )=408.652 E(ELEC)=-19133.106 | | E(HARM)=0.000 E(CDIH)=17.895 E(NCS )=0.000 E(NOE )=80.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2694.414 E(kin)=8839.541 temperature=498.907 | | Etotal =-11533.954 grad(E)=34.889 E(BOND)=2729.990 E(ANGL)=2391.713 | | E(DIHE)=1866.796 E(IMPR)=181.884 E(VDW )=413.007 E(ELEC)=-19215.409 | | E(HARM)=0.000 E(CDIH)=22.784 E(NCS )=0.000 E(NOE )=75.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.611 E(kin)=46.881 temperature=2.646 | | Etotal =87.211 grad(E)=0.235 E(BOND)=41.998 E(ANGL)=33.644 | | E(DIHE)=8.827 E(IMPR)=5.796 E(VDW )=23.374 E(ELEC)=65.618 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2362.570 E(kin)=8865.155 temperature=500.353 | | Etotal =-11227.724 grad(E)=35.281 E(BOND)=2784.543 E(ANGL)=2403.645 | | E(DIHE)=1914.766 E(IMPR)=200.916 E(VDW )=540.186 E(ELEC)=-19167.045 | | E(HARM)=0.000 E(CDIH)=21.897 E(NCS )=0.000 E(NOE )=73.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=519.661 E(kin)=55.070 temperature=3.108 | | Etotal =515.238 grad(E)=0.505 E(BOND)=84.692 E(ANGL)=57.139 | | E(DIHE)=90.745 E(IMPR)=14.806 E(VDW )=138.822 E(ELEC)=308.978 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=9.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2594.185 E(kin)=8815.548 temperature=497.553 | | Etotal =-11409.733 grad(E)=35.045 E(BOND)=2821.316 E(ANGL)=2418.773 | | E(DIHE)=1849.942 E(IMPR)=200.576 E(VDW )=420.176 E(ELEC)=-19216.101 | | E(HARM)=0.000 E(CDIH)=22.431 E(NCS )=0.000 E(NOE )=73.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.739 E(kin)=8859.642 temperature=500.042 | | Etotal =-11450.382 grad(E)=34.987 E(BOND)=2744.032 E(ANGL)=2428.393 | | E(DIHE)=1855.348 E(IMPR)=195.495 E(VDW )=390.585 E(ELEC)=-19156.414 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=71.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.339 E(kin)=48.158 temperature=2.718 | | Etotal =53.071 grad(E)=0.220 E(BOND)=46.305 E(ANGL)=17.861 | | E(DIHE)=10.194 E(IMPR)=8.956 E(VDW )=32.675 E(ELEC)=36.657 | | E(HARM)=0.000 E(CDIH)=5.377 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2369.484 E(kin)=8864.988 temperature=500.344 | | Etotal =-11234.472 grad(E)=35.272 E(BOND)=2783.315 E(ANGL)=2404.395 | | E(DIHE)=1912.965 E(IMPR)=200.752 E(VDW )=535.653 E(ELEC)=-19166.723 | | E(HARM)=0.000 E(CDIH)=21.856 E(NCS )=0.000 E(NOE )=73.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=513.247 E(kin)=54.881 temperature=3.098 | | Etotal =508.889 grad(E)=0.501 E(BOND)=84.075 E(ANGL)=56.511 | | E(DIHE)=89.955 E(IMPR)=14.692 E(VDW )=139.204 E(ELEC)=304.333 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=9.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2555.955 E(kin)=8896.454 temperature=502.120 | | Etotal =-11452.409 grad(E)=34.936 E(BOND)=2782.779 E(ANGL)=2323.401 | | E(DIHE)=1862.542 E(IMPR)=197.257 E(VDW )=293.292 E(ELEC)=-19005.284 | | E(HARM)=0.000 E(CDIH)=20.355 E(NCS )=0.000 E(NOE )=73.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.126 E(kin)=8855.672 temperature=499.818 | | Etotal =-11468.798 grad(E)=34.934 E(BOND)=2740.406 E(ANGL)=2386.074 | | E(DIHE)=1870.104 E(IMPR)=195.597 E(VDW )=334.044 E(ELEC)=-19087.815 | | E(HARM)=0.000 E(CDIH)=19.347 E(NCS )=0.000 E(NOE )=73.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.311 E(kin)=53.201 temperature=3.003 | | Etotal =59.087 grad(E)=0.222 E(BOND)=39.641 E(ANGL)=38.584 | | E(DIHE)=9.213 E(IMPR)=9.450 E(VDW )=40.366 E(ELEC)=54.553 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=11.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2376.650 E(kin)=8864.714 temperature=500.328 | | Etotal =-11241.364 grad(E)=35.262 E(BOND)=2782.053 E(ANGL)=2403.856 | | E(DIHE)=1911.704 E(IMPR)=200.600 E(VDW )=529.723 E(ELEC)=-19164.402 | | E(HARM)=0.000 E(CDIH)=21.782 E(NCS )=0.000 E(NOE )=73.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=507.340 E(kin)=54.855 temperature=3.096 | | Etotal =503.012 grad(E)=0.499 E(BOND)=83.423 E(ANGL)=56.151 | | E(DIHE)=88.932 E(IMPR)=14.591 E(VDW )=141.478 E(ELEC)=300.266 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=9.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2518.124 E(kin)=8855.011 temperature=499.781 | | Etotal =-11373.134 grad(E)=34.762 E(BOND)=2726.000 E(ANGL)=2493.416 | | E(DIHE)=1841.688 E(IMPR)=216.042 E(VDW )=301.066 E(ELEC)=-19042.066 | | E(HARM)=0.000 E(CDIH)=20.644 E(NCS )=0.000 E(NOE )=70.076 | | 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)=-2525.230 E(kin)=8853.511 temperature=499.696 | | Etotal =-11378.740 grad(E)=35.014 E(BOND)=2740.028 E(ANGL)=2450.336 | | E(DIHE)=1848.985 E(IMPR)=209.695 E(VDW )=338.210 E(ELEC)=-19059.591 | | E(HARM)=0.000 E(CDIH)=22.190 E(NCS )=0.000 E(NOE )=71.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.255 E(kin)=62.608 temperature=3.534 | | Etotal =64.659 grad(E)=0.243 E(BOND)=39.907 E(ANGL)=47.521 | | E(DIHE)=16.036 E(IMPR)=8.406 E(VDW )=21.441 E(ELEC)=61.673 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2380.895 E(kin)=8864.394 temperature=500.310 | | Etotal =-11245.289 grad(E)=35.255 E(BOND)=2780.852 E(ANGL)=2405.184 | | E(DIHE)=1909.912 E(IMPR)=200.860 E(VDW )=524.251 E(ELEC)=-19161.408 | | E(HARM)=0.000 E(CDIH)=21.794 E(NCS )=0.000 E(NOE )=73.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=500.686 E(kin)=55.124 temperature=3.111 | | Etotal =496.423 grad(E)=0.495 E(BOND)=82.796 E(ANGL)=56.457 | | E(DIHE)=88.315 E(IMPR)=14.530 E(VDW )=143.092 E(ELEC)=296.643 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2487.198 E(kin)=8824.530 temperature=498.060 | | Etotal =-11311.728 grad(E)=35.102 E(BOND)=2756.806 E(ANGL)=2455.308 | | E(DIHE)=1828.236 E(IMPR)=209.904 E(VDW )=313.373 E(ELEC)=-18976.583 | | E(HARM)=0.000 E(CDIH)=25.347 E(NCS )=0.000 E(NOE )=75.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.744 E(kin)=8855.043 temperature=499.782 | | Etotal =-11372.788 grad(E)=35.055 E(BOND)=2744.556 E(ANGL)=2416.726 | | E(DIHE)=1840.957 E(IMPR)=206.565 E(VDW )=340.936 E(ELEC)=-19018.407 | | E(HARM)=0.000 E(CDIH)=20.675 E(NCS )=0.000 E(NOE )=75.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.408 E(kin)=49.208 temperature=2.777 | | Etotal =54.973 grad(E)=0.228 E(BOND)=39.527 E(ANGL)=37.179 | | E(DIHE)=6.004 E(IMPR)=3.678 E(VDW )=31.577 E(ELEC)=46.305 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2384.696 E(kin)=8864.134 temperature=500.296 | | Etotal =-11248.830 grad(E)=35.249 E(BOND)=2779.844 E(ANGL)=2405.505 | | E(DIHE)=1907.997 E(IMPR)=201.018 E(VDW )=519.159 E(ELEC)=-19157.436 | | E(HARM)=0.000 E(CDIH)=21.763 E(NCS )=0.000 E(NOE )=73.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=494.218 E(kin)=54.989 temperature=3.104 | | Etotal =490.013 grad(E)=0.491 E(BOND)=82.120 E(ANGL)=56.043 | | E(DIHE)=87.819 E(IMPR)=14.371 E(VDW )=144.367 E(ELEC)=293.538 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=9.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2454.511 E(kin)=8893.018 temperature=501.926 | | Etotal =-11347.529 grad(E)=35.133 E(BOND)=2739.898 E(ANGL)=2482.900 | | E(DIHE)=1854.368 E(IMPR)=203.650 E(VDW )=292.266 E(ELEC)=-19005.295 | | E(HARM)=0.000 E(CDIH)=19.198 E(NCS )=0.000 E(NOE )=65.486 | | 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)=-2506.592 E(kin)=8856.884 temperature=499.886 | | Etotal =-11363.477 grad(E)=35.077 E(BOND)=2746.831 E(ANGL)=2420.157 | | E(DIHE)=1853.254 E(IMPR)=195.287 E(VDW )=254.078 E(ELEC)=-18924.538 | | E(HARM)=0.000 E(CDIH)=20.464 E(NCS )=0.000 E(NOE )=70.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.499 E(kin)=52.284 temperature=2.951 | | Etotal =69.462 grad(E)=0.258 E(BOND)=43.804 E(ANGL)=35.585 | | E(DIHE)=7.285 E(IMPR)=8.795 E(VDW )=45.057 E(ELEC)=89.840 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=6.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2387.991 E(kin)=8863.938 temperature=500.284 | | Etotal =-11251.929 grad(E)=35.245 E(BOND)=2778.952 E(ANGL)=2405.901 | | E(DIHE)=1906.518 E(IMPR)=200.863 E(VDW )=511.995 E(ELEC)=-19151.141 | | E(HARM)=0.000 E(CDIH)=21.727 E(NCS )=0.000 E(NOE )=73.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=487.959 E(kin)=54.931 temperature=3.100 | | Etotal =483.838 grad(E)=0.487 E(BOND)=81.498 E(ANGL)=55.640 | | E(DIHE)=87.086 E(IMPR)=14.279 E(VDW )=148.933 E(ELEC)=292.370 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=9.651 | | 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 687991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2540.413 E(kin)=8899.734 temperature=502.305 | | Etotal =-11440.148 grad(E)=34.984 E(BOND)=2682.077 E(ANGL)=2478.640 | | E(DIHE)=1834.035 E(IMPR)=203.373 E(VDW )=247.350 E(ELEC)=-18959.402 | | E(HARM)=0.000 E(CDIH)=18.052 E(NCS )=0.000 E(NOE )=55.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.649 E(kin)=8869.663 temperature=500.608 | | Etotal =-11334.312 grad(E)=35.118 E(BOND)=2749.222 E(ANGL)=2421.951 | | E(DIHE)=1857.713 E(IMPR)=204.151 E(VDW )=343.175 E(ELEC)=-19008.902 | | E(HARM)=0.000 E(CDIH)=23.474 E(NCS )=0.000 E(NOE )=74.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.054 E(kin)=41.896 temperature=2.365 | | Etotal =57.726 grad(E)=0.109 E(BOND)=38.910 E(ANGL)=33.760 | | E(DIHE)=12.049 E(IMPR)=3.550 E(VDW )=35.736 E(ELEC)=35.132 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=9.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2390.008 E(kin)=8864.089 temperature=500.293 | | Etotal =-11254.097 grad(E)=35.241 E(BOND)=2778.169 E(ANGL)=2406.323 | | E(DIHE)=1905.233 E(IMPR)=200.950 E(VDW )=507.552 E(ELEC)=-19147.398 | | E(HARM)=0.000 E(CDIH)=21.773 E(NCS )=0.000 E(NOE )=73.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=481.684 E(kin)=54.635 temperature=3.084 | | Etotal =477.704 grad(E)=0.481 E(BOND)=80.806 E(ANGL)=55.235 | | E(DIHE)=86.309 E(IMPR)=14.112 E(VDW )=149.537 E(ELEC)=289.451 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=9.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2543.250 E(kin)=8956.912 temperature=505.532 | | Etotal =-11500.162 grad(E)=34.788 E(BOND)=2659.373 E(ANGL)=2337.603 | | E(DIHE)=1873.548 E(IMPR)=183.972 E(VDW )=488.577 E(ELEC)=-19135.225 | | E(HARM)=0.000 E(CDIH)=16.283 E(NCS )=0.000 E(NOE )=75.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.457 E(kin)=8859.942 temperature=500.059 | | Etotal =-11379.398 grad(E)=35.062 E(BOND)=2742.413 E(ANGL)=2430.076 | | E(DIHE)=1849.024 E(IMPR)=198.234 E(VDW )=384.887 E(ELEC)=-19071.886 | | E(HARM)=0.000 E(CDIH)=20.962 E(NCS )=0.000 E(NOE )=66.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.624 E(kin)=42.392 temperature=2.393 | | Etotal =48.379 grad(E)=0.256 E(BOND)=36.666 E(ANGL)=40.810 | | E(DIHE)=10.454 E(IMPR)=10.474 E(VDW )=79.831 E(ELEC)=66.404 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=4.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2393.327 E(kin)=8863.982 temperature=500.287 | | Etotal =-11257.310 grad(E)=35.237 E(BOND)=2777.253 E(ANGL)=2406.932 | | E(DIHE)=1903.792 E(IMPR)=200.880 E(VDW )=504.407 E(ELEC)=-19145.462 | | E(HARM)=0.000 E(CDIH)=21.753 E(NCS )=0.000 E(NOE )=73.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=475.924 E(kin)=54.360 temperature=3.068 | | Etotal =472.019 grad(E)=0.477 E(BOND)=80.179 E(ANGL)=55.041 | | E(DIHE)=85.674 E(IMPR)=14.037 E(VDW )=149.423 E(ELEC)=286.163 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=9.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2580.911 E(kin)=8847.403 temperature=499.351 | | Etotal =-11428.313 grad(E)=35.126 E(BOND)=2717.275 E(ANGL)=2492.375 | | E(DIHE)=1847.375 E(IMPR)=187.212 E(VDW )=396.263 E(ELEC)=-19155.051 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=69.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2586.284 E(kin)=8861.709 temperature=500.159 | | Etotal =-11447.992 grad(E)=35.029 E(BOND)=2749.020 E(ANGL)=2433.917 | | E(DIHE)=1853.047 E(IMPR)=201.052 E(VDW )=450.152 E(ELEC)=-19231.259 | | E(HARM)=0.000 E(CDIH)=20.726 E(NCS )=0.000 E(NOE )=75.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.609 E(kin)=41.965 temperature=2.369 | | Etotal =43.379 grad(E)=0.188 E(BOND)=41.324 E(ANGL)=49.761 | | E(DIHE)=10.005 E(IMPR)=8.138 E(VDW )=18.746 E(ELEC)=35.548 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=10.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2398.151 E(kin)=8863.925 temperature=500.284 | | Etotal =-11262.077 grad(E)=35.231 E(BOND)=2776.547 E(ANGL)=2407.607 | | E(DIHE)=1902.523 E(IMPR)=200.885 E(VDW )=503.050 E(ELEC)=-19147.607 | | E(HARM)=0.000 E(CDIH)=21.727 E(NCS )=0.000 E(NOE )=73.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=470.917 E(kin)=54.085 temperature=3.053 | | Etotal =467.081 grad(E)=0.473 E(BOND)=79.562 E(ANGL)=55.077 | | E(DIHE)=84.981 E(IMPR)=13.920 E(VDW )=147.816 E(ELEC)=282.936 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=9.626 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5944 SELRPN: 0 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.02178 -0.01289 0.01563 ang. mom. [amu A/ps] : 126744.22163-199168.55122 207056.59806 kin. ener. [Kcal/mol] : 0.31428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 15032 exclusions, 5050 interactions(1-4) and 9982 GB exclusions NBONDS: found 691488 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)=-1304.130 E(kin)=8795.948 temperature=496.447 | | Etotal =-10100.078 grad(E)=34.672 E(BOND)=2670.189 E(ANGL)=2561.228 | | E(DIHE)=3078.959 E(IMPR)=262.096 E(VDW )=396.263 E(ELEC)=-19155.051 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=69.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1312.463 E(kin)=8896.861 temperature=502.143 | | Etotal =-10209.323 grad(E)=35.548 E(BOND)=2795.439 E(ANGL)=2378.901 | | E(DIHE)=2934.023 E(IMPR)=228.801 E(VDW )=419.210 E(ELEC)=-19065.137 | | E(HARM)=0.000 E(CDIH)=24.802 E(NCS )=0.000 E(NOE )=74.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1241.311 E(kin)=8865.145 temperature=500.353 | | Etotal =-10106.456 grad(E)=35.610 E(BOND)=2805.745 E(ANGL)=2530.819 | | E(DIHE)=2967.276 E(IMPR)=242.711 E(VDW )=374.122 E(ELEC)=-19126.636 | | E(HARM)=0.000 E(CDIH)=22.786 E(NCS )=0.000 E(NOE )=76.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.184 E(kin)=70.255 temperature=3.965 | | Etotal =82.982 grad(E)=0.455 E(BOND)=58.339 E(ANGL)=65.291 | | E(DIHE)=42.516 E(IMPR)=10.809 E(VDW )=27.028 E(ELEC)=41.121 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1358.725 E(kin)=8888.477 temperature=501.670 | | Etotal =-10247.202 grad(E)=35.229 E(BOND)=2714.050 E(ANGL)=2495.195 | | E(DIHE)=2984.155 E(IMPR)=230.041 E(VDW )=417.726 E(ELEC)=-19183.978 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=75.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1363.139 E(kin)=8861.919 temperature=500.171 | | Etotal =-10225.057 grad(E)=35.560 E(BOND)=2796.721 E(ANGL)=2458.352 | | E(DIHE)=2940.831 E(IMPR)=238.463 E(VDW )=401.530 E(ELEC)=-19159.120 | | E(HARM)=0.000 E(CDIH)=22.117 E(NCS )=0.000 E(NOE )=76.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.316 E(kin)=56.463 temperature=3.187 | | Etotal =58.672 grad(E)=0.280 E(BOND)=38.813 E(ANGL)=52.553 | | E(DIHE)=19.298 E(IMPR)=9.133 E(VDW )=13.319 E(ELEC)=43.842 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1302.225 E(kin)=8863.532 temperature=500.262 | | Etotal =-10165.757 grad(E)=35.585 E(BOND)=2801.233 E(ANGL)=2494.585 | | E(DIHE)=2954.054 E(IMPR)=240.587 E(VDW )=387.826 E(ELEC)=-19142.878 | | E(HARM)=0.000 E(CDIH)=22.451 E(NCS )=0.000 E(NOE )=76.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=69.036 E(kin)=63.754 temperature=3.598 | | Etotal =93.171 grad(E)=0.379 E(BOND)=49.753 E(ANGL)=69.464 | | E(DIHE)=35.565 E(IMPR)=10.229 E(VDW )=25.333 E(ELEC)=45.501 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1419.958 E(kin)=8832.051 temperature=498.485 | | Etotal =-10252.009 grad(E)=35.846 E(BOND)=2811.124 E(ANGL)=2463.649 | | E(DIHE)=2903.620 E(IMPR)=234.244 E(VDW )=393.268 E(ELEC)=-19164.691 | | E(HARM)=0.000 E(CDIH)=27.168 E(NCS )=0.000 E(NOE )=79.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1383.948 E(kin)=8868.123 temperature=500.521 | | Etotal =-10252.071 grad(E)=35.594 E(BOND)=2804.952 E(ANGL)=2461.167 | | E(DIHE)=2927.214 E(IMPR)=225.953 E(VDW )=398.430 E(ELEC)=-19170.699 | | E(HARM)=0.000 E(CDIH)=23.688 E(NCS )=0.000 E(NOE )=77.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.859 E(kin)=66.456 temperature=3.751 | | Etotal =74.076 grad(E)=0.318 E(BOND)=36.858 E(ANGL)=39.928 | | E(DIHE)=23.313 E(IMPR)=6.167 E(VDW )=19.154 E(ELEC)=66.371 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=7.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1329.466 E(kin)=8865.062 temperature=500.348 | | Etotal =-10194.528 grad(E)=35.588 E(BOND)=2802.473 E(ANGL)=2483.446 | | E(DIHE)=2945.107 E(IMPR)=235.709 E(VDW )=391.360 E(ELEC)=-19152.152 | | E(HARM)=0.000 E(CDIH)=22.863 E(NCS )=0.000 E(NOE )=76.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=72.426 E(kin)=64.703 temperature=3.652 | | Etotal =96.291 grad(E)=0.359 E(BOND)=45.892 E(ANGL)=63.217 | | E(DIHE)=34.416 E(IMPR)=11.403 E(VDW )=23.981 E(ELEC)=54.960 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1412.896 E(kin)=8878.523 temperature=501.108 | | Etotal =-10291.419 grad(E)=35.529 E(BOND)=2803.874 E(ANGL)=2453.448 | | E(DIHE)=2899.522 E(IMPR)=249.318 E(VDW )=365.823 E(ELEC)=-19151.536 | | E(HARM)=0.000 E(CDIH)=21.192 E(NCS )=0.000 E(NOE )=66.940 | | 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)=-1388.738 E(kin)=8857.813 temperature=499.939 | | Etotal =-10246.552 grad(E)=35.617 E(BOND)=2809.490 E(ANGL)=2474.077 | | E(DIHE)=2914.915 E(IMPR)=240.864 E(VDW )=361.740 E(ELEC)=-19150.288 | | E(HARM)=0.000 E(CDIH)=21.982 E(NCS )=0.000 E(NOE )=80.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.405 E(kin)=57.018 temperature=3.218 | | Etotal =63.685 grad(E)=0.258 E(BOND)=39.548 E(ANGL)=47.728 | | E(DIHE)=10.785 E(IMPR)=11.969 E(VDW )=23.963 E(ELEC)=31.677 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=8.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1344.284 E(kin)=8863.250 temperature=500.246 | | Etotal =-10207.534 grad(E)=35.595 E(BOND)=2804.227 E(ANGL)=2481.104 | | E(DIHE)=2937.559 E(IMPR)=236.998 E(VDW )=383.955 E(ELEC)=-19151.686 | | E(HARM)=0.000 E(CDIH)=22.643 E(NCS )=0.000 E(NOE )=77.666 | | 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 200 steps ----------------------- | E(kin)+E(total)=70.304 E(kin)=62.948 temperature=3.553 | | Etotal =92.061 grad(E)=0.337 E(BOND)=44.495 E(ANGL)=59.860 | | E(DIHE)=32.990 E(IMPR)=11.761 E(VDW )=27.192 E(ELEC)=50.170 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.02234 0.05328 -0.02021 ang. mom. [amu A/ps] : -62156.34398-322155.33072-248779.35896 kin. ener. [Kcal/mol] : 1.33054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-1696.272 E(kin)=8479.758 temperature=478.601 | | Etotal =-10176.030 grad(E)=35.085 E(BOND)=2753.721 E(ANGL)=2519.263 | | E(DIHE)=2899.522 E(IMPR)=349.046 E(VDW )=365.823 E(ELEC)=-19151.536 | | E(HARM)=0.000 E(CDIH)=21.192 E(NCS )=0.000 E(NOE )=66.940 | | 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 688672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2201.751 E(kin)=8471.182 temperature=478.117 | | Etotal =-10672.933 grad(E)=34.175 E(BOND)=2661.429 E(ANGL)=2303.218 | | E(DIHE)=2931.036 E(IMPR)=288.718 E(VDW )=327.780 E(ELEC)=-19289.512 | | E(HARM)=0.000 E(CDIH)=34.069 E(NCS )=0.000 E(NOE )=70.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2021.193 E(kin)=8477.587 temperature=478.479 | | Etotal =-10498.779 grad(E)=34.539 E(BOND)=2713.330 E(ANGL)=2374.316 | | E(DIHE)=2919.688 E(IMPR)=295.763 E(VDW )=383.069 E(ELEC)=-19282.040 | | E(HARM)=0.000 E(CDIH)=19.681 E(NCS )=0.000 E(NOE )=77.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.316 E(kin)=58.960 temperature=3.328 | | Etotal =128.230 grad(E)=0.331 E(BOND)=44.702 E(ANGL)=53.753 | | E(DIHE)=13.737 E(IMPR)=18.287 E(VDW )=39.875 E(ELEC)=74.771 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=11.102 | | 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 689496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2309.938 E(kin)=8381.188 temperature=473.038 | | Etotal =-10691.126 grad(E)=34.301 E(BOND)=2649.099 E(ANGL)=2362.476 | | E(DIHE)=2928.453 E(IMPR)=271.977 E(VDW )=432.509 E(ELEC)=-19438.189 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=91.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2269.793 E(kin)=8427.997 temperature=475.680 | | Etotal =-10697.789 grad(E)=34.296 E(BOND)=2681.800 E(ANGL)=2330.532 | | E(DIHE)=2921.376 E(IMPR)=273.338 E(VDW )=403.469 E(ELEC)=-19408.588 | | E(HARM)=0.000 E(CDIH)=22.101 E(NCS )=0.000 E(NOE )=78.183 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.550 E(kin)=50.988 temperature=2.878 | | Etotal =72.493 grad(E)=0.353 E(BOND)=44.606 E(ANGL)=39.527 | | E(DIHE)=7.986 E(IMPR)=8.665 E(VDW )=27.952 E(ELEC)=61.091 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=11.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2145.493 E(kin)=8452.792 temperature=477.079 | | Etotal =-10598.284 grad(E)=34.418 E(BOND)=2697.565 E(ANGL)=2352.424 | | E(DIHE)=2920.532 E(IMPR)=284.550 E(VDW )=393.269 E(ELEC)=-19345.314 | | E(HARM)=0.000 E(CDIH)=20.891 E(NCS )=0.000 E(NOE )=77.799 | | 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)=167.144 E(kin)=60.438 temperature=3.411 | | Etotal =144.050 grad(E)=0.363 E(BOND)=47.356 E(ANGL)=52.011 | | E(DIHE)=11.267 E(IMPR)=18.179 E(VDW )=35.913 E(ELEC)=93.086 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=11.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2358.259 E(kin)=8402.268 temperature=474.228 | | Etotal =-10760.527 grad(E)=34.337 E(BOND)=2709.420 E(ANGL)=2291.315 | | E(DIHE)=2893.823 E(IMPR)=248.813 E(VDW )=482.431 E(ELEC)=-19488.604 | | E(HARM)=0.000 E(CDIH)=30.991 E(NCS )=0.000 E(NOE )=71.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.081 E(kin)=8422.717 temperature=475.382 | | Etotal =-10737.798 grad(E)=34.234 E(BOND)=2686.925 E(ANGL)=2325.573 | | E(DIHE)=2900.866 E(IMPR)=259.028 E(VDW )=434.680 E(ELEC)=-19442.029 | | E(HARM)=0.000 E(CDIH)=21.893 E(NCS )=0.000 E(NOE )=75.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.620 E(kin)=34.076 temperature=1.923 | | Etotal =42.053 grad(E)=0.161 E(BOND)=38.094 E(ANGL)=43.668 | | E(DIHE)=10.598 E(IMPR)=8.310 E(VDW )=21.393 E(ELEC)=39.412 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=6.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2202.022 E(kin)=8442.767 temperature=476.513 | | Etotal =-10644.789 grad(E)=34.356 E(BOND)=2694.019 E(ANGL)=2343.473 | | E(DIHE)=2913.976 E(IMPR)=276.043 E(VDW )=407.073 E(ELEC)=-19377.552 | | E(HARM)=0.000 E(CDIH)=21.225 E(NCS )=0.000 E(NOE )=76.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.703 E(kin)=54.984 temperature=3.103 | | Etotal =136.925 grad(E)=0.322 E(BOND)=44.765 E(ANGL)=50.983 | | E(DIHE)=14.423 E(IMPR)=19.700 E(VDW )=37.329 E(ELEC)=91.505 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=10.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2248.093 E(kin)=8451.281 temperature=476.994 | | Etotal =-10699.374 grad(E)=34.074 E(BOND)=2650.309 E(ANGL)=2376.896 | | E(DIHE)=2914.201 E(IMPR)=255.606 E(VDW )=439.581 E(ELEC)=-19429.119 | | E(HARM)=0.000 E(CDIH)=28.110 E(NCS )=0.000 E(NOE )=65.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.329 E(kin)=8402.295 temperature=474.229 | | Etotal =-10698.624 grad(E)=34.239 E(BOND)=2682.008 E(ANGL)=2314.496 | | E(DIHE)=2904.810 E(IMPR)=256.585 E(VDW )=441.573 E(ELEC)=-19393.936 | | E(HARM)=0.000 E(CDIH)=25.701 E(NCS )=0.000 E(NOE )=70.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.002 E(kin)=41.985 temperature=2.370 | | Etotal =52.678 grad(E)=0.254 E(BOND)=27.935 E(ANGL)=36.921 | | E(DIHE)=11.288 E(IMPR)=11.694 E(VDW )=41.075 E(ELEC)=57.939 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=7.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2225.599 E(kin)=8432.649 temperature=475.942 | | Etotal =-10658.248 grad(E)=34.327 E(BOND)=2691.016 E(ANGL)=2336.229 | | E(DIHE)=2911.685 E(IMPR)=271.178 E(VDW )=415.698 E(ELEC)=-19381.648 | | E(HARM)=0.000 E(CDIH)=22.344 E(NCS )=0.000 E(NOE )=75.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.632 E(kin)=54.911 temperature=3.099 | | Etotal =123.687 grad(E)=0.311 E(BOND)=41.534 E(ANGL)=49.474 | | E(DIHE)=14.269 E(IMPR)=19.906 E(VDW )=41.110 E(ELEC)=84.672 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=10.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.03610 0.00580 -0.03555 ang. mom. [amu A/ps] : 123683.90044 135711.39960 93293.34004 kin. ener. [Kcal/mol] : 0.92380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-2629.764 E(kin)=7951.591 temperature=448.791 | | Etotal =-10581.355 grad(E)=33.676 E(BOND)=2602.411 E(ANGL)=2440.571 | | E(DIHE)=2914.201 E(IMPR)=357.849 E(VDW )=439.581 E(ELEC)=-19429.119 | | E(HARM)=0.000 E(CDIH)=28.110 E(NCS )=0.000 E(NOE )=65.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3147.533 E(kin)=8037.150 temperature=453.620 | | Etotal =-11184.682 grad(E)=32.881 E(BOND)=2513.493 E(ANGL)=2238.524 | | E(DIHE)=2878.027 E(IMPR)=316.663 E(VDW )=450.682 E(ELEC)=-19676.173 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=76.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2917.048 E(kin)=8037.748 temperature=453.654 | | Etotal =-10954.796 grad(E)=33.454 E(BOND)=2623.287 E(ANGL)=2237.471 | | E(DIHE)=2886.665 E(IMPR)=311.670 E(VDW )=457.728 E(ELEC)=-19566.443 | | E(HARM)=0.000 E(CDIH)=21.738 E(NCS )=0.000 E(NOE )=73.088 | | 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)=169.880 E(kin)=49.343 temperature=2.785 | | Etotal =160.330 grad(E)=0.249 E(BOND)=40.119 E(ANGL)=48.470 | | E(DIHE)=19.394 E(IMPR)=13.142 E(VDW )=25.137 E(ELEC)=103.743 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=13.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3264.060 E(kin)=8039.426 temperature=453.749 | | Etotal =-11303.487 grad(E)=32.862 E(BOND)=2539.126 E(ANGL)=2180.595 | | E(DIHE)=2909.327 E(IMPR)=313.138 E(VDW )=349.076 E(ELEC)=-19691.505 | | E(HARM)=0.000 E(CDIH)=15.203 E(NCS )=0.000 E(NOE )=81.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3212.456 E(kin)=7987.375 temperature=450.811 | | Etotal =-11199.831 grad(E)=33.161 E(BOND)=2595.203 E(ANGL)=2186.045 | | E(DIHE)=2901.901 E(IMPR)=315.658 E(VDW )=448.523 E(ELEC)=-19750.687 | | E(HARM)=0.000 E(CDIH)=20.387 E(NCS )=0.000 E(NOE )=83.140 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.846 E(kin)=31.941 temperature=1.803 | | Etotal =52.393 grad(E)=0.184 E(BOND)=35.041 E(ANGL)=25.799 | | E(DIHE)=11.848 E(IMPR)=8.137 E(VDW )=56.557 E(ELEC)=43.620 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=9.776 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3064.752 E(kin)=8012.561 temperature=452.232 | | Etotal =-11077.313 grad(E)=33.308 E(BOND)=2609.245 E(ANGL)=2211.758 | | E(DIHE)=2894.283 E(IMPR)=313.664 E(VDW )=453.125 E(ELEC)=-19658.565 | | E(HARM)=0.000 E(CDIH)=21.063 E(NCS )=0.000 E(NOE )=78.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.892 E(kin)=48.599 temperature=2.743 | | Etotal =170.985 grad(E)=0.264 E(BOND)=40.198 E(ANGL)=46.568 | | E(DIHE)=17.784 E(IMPR)=11.111 E(VDW )=44.005 E(ELEC)=121.734 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=12.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3272.684 E(kin)=7898.374 temperature=445.788 | | Etotal =-11171.058 grad(E)=33.295 E(BOND)=2620.055 E(ANGL)=2230.270 | | E(DIHE)=2904.873 E(IMPR)=273.877 E(VDW )=439.474 E(ELEC)=-19727.277 | | E(HARM)=0.000 E(CDIH)=23.940 E(NCS )=0.000 E(NOE )=63.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3322.788 E(kin)=7972.086 temperature=449.948 | | Etotal =-11294.874 grad(E)=33.026 E(BOND)=2578.870 E(ANGL)=2166.753 | | E(DIHE)=2909.575 E(IMPR)=298.309 E(VDW )=395.058 E(ELEC)=-19730.743 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=69.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.441 E(kin)=38.379 temperature=2.166 | | Etotal =43.164 grad(E)=0.179 E(BOND)=32.359 E(ANGL)=29.441 | | E(DIHE)=11.887 E(IMPR)=13.505 E(VDW )=35.763 E(ELEC)=32.937 | | E(HARM)=0.000 E(CDIH)=3.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3150.764 E(kin)=7999.070 temperature=451.471 | | Etotal =-11149.833 grad(E)=33.214 E(BOND)=2599.120 E(ANGL)=2196.756 | | E(DIHE)=2899.380 E(IMPR)=308.545 E(VDW )=433.769 E(ELEC)=-19682.624 | | E(HARM)=0.000 E(CDIH)=19.875 E(NCS )=0.000 E(NOE )=75.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.421 E(kin)=49.291 temperature=2.782 | | Etotal =175.014 grad(E)=0.273 E(BOND)=40.390 E(ANGL)=46.742 | | E(DIHE)=17.605 E(IMPR)=13.982 E(VDW )=49.665 E(ELEC)=106.765 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=12.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3313.286 E(kin)=7998.165 temperature=451.420 | | Etotal =-11311.451 grad(E)=33.156 E(BOND)=2581.691 E(ANGL)=2203.368 | | E(DIHE)=2867.797 E(IMPR)=299.407 E(VDW )=485.445 E(ELEC)=-19843.839 | | E(HARM)=0.000 E(CDIH)=17.279 E(NCS )=0.000 E(NOE )=77.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3311.067 E(kin)=7980.738 temperature=450.436 | | Etotal =-11291.805 grad(E)=33.029 E(BOND)=2574.813 E(ANGL)=2178.006 | | E(DIHE)=2891.674 E(IMPR)=301.309 E(VDW )=497.384 E(ELEC)=-19834.832 | | E(HARM)=0.000 E(CDIH)=22.119 E(NCS )=0.000 E(NOE )=77.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.250 E(kin)=40.571 temperature=2.290 | | Etotal =45.606 grad(E)=0.198 E(BOND)=30.699 E(ANGL)=32.242 | | E(DIHE)=11.223 E(IMPR)=18.173 E(VDW )=27.284 E(ELEC)=62.663 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=11.502 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3190.840 E(kin)=7994.487 temperature=451.212 | | Etotal =-11185.326 grad(E)=33.168 E(BOND)=2593.043 E(ANGL)=2192.069 | | E(DIHE)=2897.454 E(IMPR)=306.736 E(VDW )=449.673 E(ELEC)=-19720.676 | | E(HARM)=0.000 E(CDIH)=20.436 E(NCS )=0.000 E(NOE )=75.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.786 E(kin)=47.924 temperature=2.705 | | Etotal =165.142 grad(E)=0.269 E(BOND)=39.622 E(ANGL)=44.321 | | E(DIHE)=16.585 E(IMPR)=15.460 E(VDW )=52.866 E(ELEC)=117.790 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=12.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.03189 0.03124 0.03598 ang. mom. [amu A/ps] : 249667.71210 -71174.84976-192151.05802 kin. ener. [Kcal/mol] : 1.16771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-3626.224 E(kin)=7551.986 temperature=426.237 | | Etotal =-11178.209 grad(E)=32.839 E(BOND)=2537.158 E(ANGL)=2261.380 | | E(DIHE)=2867.797 E(IMPR)=419.170 E(VDW )=485.445 E(ELEC)=-19843.839 | | E(HARM)=0.000 E(CDIH)=17.279 E(NCS )=0.000 E(NOE )=77.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4093.534 E(kin)=7568.774 temperature=427.185 | | Etotal =-11662.308 grad(E)=32.161 E(BOND)=2487.720 E(ANGL)=2063.509 | | E(DIHE)=2898.722 E(IMPR)=302.705 E(VDW )=508.735 E(ELEC)=-20006.177 | | E(HARM)=0.000 E(CDIH)=15.314 E(NCS )=0.000 E(NOE )=67.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3930.890 E(kin)=7587.140 temperature=428.221 | | Etotal =-11518.030 grad(E)=32.442 E(BOND)=2481.019 E(ANGL)=2099.616 | | E(DIHE)=2897.481 E(IMPR)=340.663 E(VDW )=470.294 E(ELEC)=-19904.625 | | E(HARM)=0.000 E(CDIH)=18.563 E(NCS )=0.000 E(NOE )=78.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.223 E(kin)=46.336 temperature=2.615 | | Etotal =122.457 grad(E)=0.176 E(BOND)=34.984 E(ANGL)=48.175 | | E(DIHE)=10.726 E(IMPR)=30.400 E(VDW )=25.121 E(ELEC)=47.212 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4231.871 E(kin)=7590.855 temperature=428.431 | | Etotal =-11822.727 grad(E)=31.905 E(BOND)=2450.550 E(ANGL)=2028.568 | | E(DIHE)=2882.164 E(IMPR)=313.971 E(VDW )=531.164 E(ELEC)=-20137.342 | | E(HARM)=0.000 E(CDIH)=16.190 E(NCS )=0.000 E(NOE )=92.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4168.703 E(kin)=7547.335 temperature=425.975 | | Etotal =-11716.038 grad(E)=32.190 E(BOND)=2449.824 E(ANGL)=2061.574 | | E(DIHE)=2891.273 E(IMPR)=305.874 E(VDW )=472.801 E(ELEC)=-19986.297 | | E(HARM)=0.000 E(CDIH)=19.870 E(NCS )=0.000 E(NOE )=69.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.669 E(kin)=29.171 temperature=1.646 | | Etotal =44.116 grad(E)=0.181 E(BOND)=29.812 E(ANGL)=34.707 | | E(DIHE)=9.719 E(IMPR)=13.254 E(VDW )=23.080 E(ELEC)=48.091 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=9.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4049.797 E(kin)=7567.237 temperature=427.098 | | Etotal =-11617.034 grad(E)=32.316 E(BOND)=2465.421 E(ANGL)=2080.595 | | E(DIHE)=2894.377 E(IMPR)=323.268 E(VDW )=471.548 E(ELEC)=-19945.461 | | E(HARM)=0.000 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=74.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.499 E(kin)=43.532 temperature=2.457 | | Etotal =135.177 grad(E)=0.218 E(BOND)=36.050 E(ANGL)=46.093 | | E(DIHE)=10.695 E(IMPR)=29.197 E(VDW )=24.154 E(ELEC)=62.757 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=10.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4267.005 E(kin)=7519.403 temperature=424.398 | | Etotal =-11786.407 grad(E)=31.843 E(BOND)=2443.639 E(ANGL)=2031.660 | | E(DIHE)=2895.748 E(IMPR)=336.640 E(VDW )=602.742 E(ELEC)=-20178.782 | | E(HARM)=0.000 E(CDIH)=17.874 E(NCS )=0.000 E(NOE )=64.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4260.834 E(kin)=7533.404 temperature=425.189 | | Etotal =-11794.238 grad(E)=32.066 E(BOND)=2448.908 E(ANGL)=2056.414 | | E(DIHE)=2884.612 E(IMPR)=306.874 E(VDW )=558.471 E(ELEC)=-20143.010 | | E(HARM)=0.000 E(CDIH)=15.517 E(NCS )=0.000 E(NOE )=77.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.882 E(kin)=42.734 temperature=2.412 | | Etotal =43.275 grad(E)=0.255 E(BOND)=42.491 E(ANGL)=38.955 | | E(DIHE)=10.156 E(IMPR)=12.290 E(VDW )=22.384 E(ELEC)=31.264 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=7.356 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4120.142 E(kin)=7555.959 temperature=426.462 | | Etotal =-11676.102 grad(E)=32.233 E(BOND)=2459.917 E(ANGL)=2072.534 | | E(DIHE)=2891.122 E(IMPR)=317.803 E(VDW )=500.522 E(ELEC)=-20011.311 | | E(HARM)=0.000 E(CDIH)=17.984 E(NCS )=0.000 E(NOE )=75.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.819 E(kin)=46.114 temperature=2.603 | | Etotal =140.656 grad(E)=0.260 E(BOND)=39.100 E(ANGL)=45.300 | | E(DIHE)=11.482 E(IMPR)=26.046 E(VDW )=47.276 E(ELEC)=107.814 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4231.624 E(kin)=7587.167 temperature=428.223 | | Etotal =-11818.792 grad(E)=31.724 E(BOND)=2336.348 E(ANGL)=2036.924 | | E(DIHE)=2917.778 E(IMPR)=329.486 E(VDW )=500.155 E(ELEC)=-20024.716 | | E(HARM)=0.000 E(CDIH)=24.169 E(NCS )=0.000 E(NOE )=61.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4251.047 E(kin)=7526.536 temperature=424.801 | | Etotal =-11777.583 grad(E)=32.115 E(BOND)=2446.548 E(ANGL)=2056.676 | | E(DIHE)=2902.097 E(IMPR)=335.279 E(VDW )=485.592 E(ELEC)=-20087.299 | | E(HARM)=0.000 E(CDIH)=19.300 E(NCS )=0.000 E(NOE )=64.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.257 E(kin)=47.446 temperature=2.678 | | Etotal =49.865 grad(E)=0.295 E(BOND)=44.327 E(ANGL)=48.239 | | E(DIHE)=12.117 E(IMPR)=15.326 E(VDW )=51.403 E(ELEC)=95.944 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4152.868 E(kin)=7548.604 temperature=426.046 | | Etotal =-11701.472 grad(E)=32.203 E(BOND)=2456.575 E(ANGL)=2068.570 | | E(DIHE)=2893.866 E(IMPR)=322.172 E(VDW )=496.789 E(ELEC)=-20030.308 | | E(HARM)=0.000 E(CDIH)=18.313 E(NCS )=0.000 E(NOE )=72.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.852 E(kin)=48.166 temperature=2.719 | | Etotal =131.874 grad(E)=0.274 E(BOND)=40.882 E(ANGL)=46.562 | | E(DIHE)=12.577 E(IMPR)=24.996 E(VDW )=48.771 E(ELEC)=110.008 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=10.808 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.00137 -0.02840 -0.02066 ang. mom. [amu A/ps] : 63065.88576 131187.51497 117829.89008 kin. ener. [Kcal/mol] : 0.43883 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-4646.970 E(kin)=7024.050 temperature=396.440 | | Etotal =-11671.020 grad(E)=31.513 E(BOND)=2296.513 E(ANGL)=2092.735 | | E(DIHE)=2917.778 E(IMPR)=461.281 E(VDW )=500.155 E(ELEC)=-20024.716 | | E(HARM)=0.000 E(CDIH)=24.169 E(NCS )=0.000 E(NOE )=61.064 | | 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 696038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5045.465 E(kin)=7134.349 temperature=402.666 | | Etotal =-12179.814 grad(E)=30.990 E(BOND)=2277.562 E(ANGL)=1980.870 | | E(DIHE)=2898.669 E(IMPR)=343.385 E(VDW )=500.920 E(ELEC)=-20267.012 | | E(HARM)=0.000 E(CDIH)=17.534 E(NCS )=0.000 E(NOE )=68.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4860.036 E(kin)=7138.373 temperature=402.893 | | Etotal =-11998.409 grad(E)=31.244 E(BOND)=2337.347 E(ANGL)=1988.155 | | E(DIHE)=2913.707 E(IMPR)=365.702 E(VDW )=456.450 E(ELEC)=-20150.102 | | E(HARM)=0.000 E(CDIH)=19.330 E(NCS )=0.000 E(NOE )=71.003 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.027 E(kin)=39.817 temperature=2.247 | | Etotal =118.726 grad(E)=0.224 E(BOND)=36.079 E(ANGL)=34.384 | | E(DIHE)=9.858 E(IMPR)=23.239 E(VDW )=27.508 E(ELEC)=93.751 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=7.063 | | 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 696103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5169.199 E(kin)=7028.151 temperature=396.672 | | Etotal =-12197.351 grad(E)=31.380 E(BOND)=2330.303 E(ANGL)=1971.137 | | E(DIHE)=2899.647 E(IMPR)=318.521 E(VDW )=481.949 E(ELEC)=-20293.600 | | E(HARM)=0.000 E(CDIH)=23.096 E(NCS )=0.000 E(NOE )=71.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5130.874 E(kin)=7100.996 temperature=400.783 | | Etotal =-12231.870 grad(E)=30.956 E(BOND)=2308.636 E(ANGL)=1945.166 | | E(DIHE)=2905.003 E(IMPR)=334.926 E(VDW )=517.157 E(ELEC)=-20333.041 | | E(HARM)=0.000 E(CDIH)=17.459 E(NCS )=0.000 E(NOE )=72.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.605 E(kin)=38.193 temperature=2.156 | | Etotal =43.525 grad(E)=0.238 E(BOND)=24.739 E(ANGL)=29.752 | | E(DIHE)=6.249 E(IMPR)=6.106 E(VDW )=28.629 E(ELEC)=34.944 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=5.631 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4995.455 E(kin)=7119.685 temperature=401.838 | | Etotal =-12115.140 grad(E)=31.100 E(BOND)=2322.992 E(ANGL)=1966.660 | | E(DIHE)=2909.355 E(IMPR)=350.314 E(VDW )=486.803 E(ELEC)=-20241.571 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=71.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.803 E(kin)=43.258 temperature=2.442 | | Etotal =147.041 grad(E)=0.273 E(BOND)=34.102 E(ANGL)=38.674 | | E(DIHE)=9.330 E(IMPR)=22.923 E(VDW )=41.346 E(ELEC)=115.637 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=6.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5207.820 E(kin)=7120.676 temperature=401.894 | | Etotal =-12328.496 grad(E)=31.001 E(BOND)=2295.602 E(ANGL)=1906.076 | | E(DIHE)=2873.156 E(IMPR)=346.867 E(VDW )=517.817 E(ELEC)=-20360.574 | | E(HARM)=0.000 E(CDIH)=17.015 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5225.671 E(kin)=7093.919 temperature=400.384 | | Etotal =-12319.591 grad(E)=30.821 E(BOND)=2288.145 E(ANGL)=1911.857 | | E(DIHE)=2880.971 E(IMPR)=333.243 E(VDW )=523.024 E(ELEC)=-20349.535 | | E(HARM)=0.000 E(CDIH)=18.827 E(NCS )=0.000 E(NOE )=73.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.295 E(kin)=42.506 temperature=2.399 | | Etotal =46.489 grad(E)=0.233 E(BOND)=24.914 E(ANGL)=33.732 | | E(DIHE)=8.193 E(IMPR)=10.353 E(VDW )=34.537 E(ELEC)=51.775 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=3.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5072.194 E(kin)=7111.096 temperature=401.353 | | Etotal =-12183.290 grad(E)=31.007 E(BOND)=2311.376 E(ANGL)=1948.393 | | E(DIHE)=2899.893 E(IMPR)=344.624 E(VDW )=498.877 E(ELEC)=-20277.559 | | E(HARM)=0.000 E(CDIH)=18.539 E(NCS )=0.000 E(NOE )=72.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.613 E(kin)=44.691 temperature=2.522 | | Etotal =156.280 grad(E)=0.292 E(BOND)=35.384 E(ANGL)=45.209 | | E(DIHE)=16.108 E(IMPR)=21.232 E(VDW )=42.764 E(ELEC)=111.348 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=5.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5230.357 E(kin)=7110.089 temperature=401.296 | | Etotal =-12340.445 grad(E)=30.660 E(BOND)=2303.022 E(ANGL)=1959.818 | | E(DIHE)=2865.203 E(IMPR)=336.381 E(VDW )=585.892 E(ELEC)=-20496.151 | | E(HARM)=0.000 E(CDIH)=25.292 E(NCS )=0.000 E(NOE )=80.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5253.589 E(kin)=7088.738 temperature=400.091 | | Etotal =-12342.327 grad(E)=30.804 E(BOND)=2295.512 E(ANGL)=1916.508 | | E(DIHE)=2875.753 E(IMPR)=345.638 E(VDW )=570.989 E(ELEC)=-20436.992 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=73.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.666 E(kin)=37.169 temperature=2.098 | | Etotal =41.456 grad(E)=0.244 E(BOND)=26.137 E(ANGL)=33.992 | | E(DIHE)=6.682 E(IMPR)=11.336 E(VDW )=59.127 E(ELEC)=68.558 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5117.543 E(kin)=7105.507 temperature=401.038 | | Etotal =-12223.049 grad(E)=30.956 E(BOND)=2307.410 E(ANGL)=1940.421 | | E(DIHE)=2893.858 E(IMPR)=344.877 E(VDW )=516.905 E(ELEC)=-20317.417 | | E(HARM)=0.000 E(CDIH)=18.027 E(NCS )=0.000 E(NOE )=72.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.247 E(kin)=44.012 temperature=2.484 | | Etotal =153.263 grad(E)=0.294 E(BOND)=34.015 E(ANGL)=44.859 | | E(DIHE)=17.749 E(IMPR)=19.246 E(VDW )=56.751 E(ELEC)=123.450 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=6.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.01643 -0.00207 -0.00658 ang. mom. [amu A/ps] : -24808.53357 91449.03485 34668.36147 kin. ener. [Kcal/mol] : 0.11274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-5513.843 E(kin)=6675.512 temperature=376.769 | | Etotal =-12189.355 grad(E)=30.512 E(BOND)=2264.072 E(ANGL)=2015.305 | | E(DIHE)=2865.203 E(IMPR)=470.933 E(VDW )=585.892 E(ELEC)=-20496.151 | | E(HARM)=0.000 E(CDIH)=25.292 E(NCS )=0.000 E(NOE )=80.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6096.623 E(kin)=6654.293 temperature=375.571 | | Etotal =-12750.916 grad(E)=29.743 E(BOND)=2172.484 E(ANGL)=1830.075 | | E(DIHE)=2881.479 E(IMPR)=331.135 E(VDW )=621.075 E(ELEC)=-20667.923 | | E(HARM)=0.000 E(CDIH)=17.887 E(NCS )=0.000 E(NOE )=62.872 | | 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)=-5859.206 E(kin)=6715.727 temperature=379.039 | | Etotal =-12574.933 grad(E)=30.072 E(BOND)=2220.892 E(ANGL)=1858.940 | | E(DIHE)=2880.869 E(IMPR)=370.557 E(VDW )=576.741 E(ELEC)=-20573.077 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=74.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.930 E(kin)=45.530 temperature=2.570 | | Etotal =176.039 grad(E)=0.248 E(BOND)=46.142 E(ANGL)=49.432 | | E(DIHE)=6.997 E(IMPR)=35.611 E(VDW )=15.838 E(ELEC)=80.658 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=6.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6243.809 E(kin)=6709.361 temperature=378.679 | | Etotal =-12953.171 grad(E)=29.337 E(BOND)=2194.390 E(ANGL)=1749.021 | | E(DIHE)=2882.360 E(IMPR)=379.144 E(VDW )=585.350 E(ELEC)=-20839.516 | | E(HARM)=0.000 E(CDIH)=24.005 E(NCS )=0.000 E(NOE )=72.076 | | 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)=-6151.986 E(kin)=6662.576 temperature=376.039 | | Etotal =-12814.562 grad(E)=29.709 E(BOND)=2176.973 E(ANGL)=1810.684 | | E(DIHE)=2888.456 E(IMPR)=338.356 E(VDW )=658.132 E(ELEC)=-20778.500 | | E(HARM)=0.000 E(CDIH)=15.553 E(NCS )=0.000 E(NOE )=75.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.650 E(kin)=44.561 temperature=2.515 | | Etotal =67.872 grad(E)=0.160 E(BOND)=45.611 E(ANGL)=21.331 | | E(DIHE)=7.195 E(IMPR)=17.541 E(VDW )=41.716 E(ELEC)=49.878 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6005.596 E(kin)=6689.151 temperature=377.539 | | Etotal =-12694.747 grad(E)=29.890 E(BOND)=2198.933 E(ANGL)=1834.812 | | E(DIHE)=2884.663 E(IMPR)=354.457 E(VDW )=617.437 E(ELEC)=-20675.788 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=75.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.757 E(kin)=52.303 temperature=2.952 | | Etotal =179.314 grad(E)=0.277 E(BOND)=50.862 E(ANGL)=45.072 | | E(DIHE)=8.047 E(IMPR)=32.359 E(VDW )=51.494 E(ELEC)=122.663 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6317.938 E(kin)=6653.285 temperature=375.514 | | Etotal =-12971.223 grad(E)=29.436 E(BOND)=2196.253 E(ANGL)=1799.329 | | E(DIHE)=2903.980 E(IMPR)=347.303 E(VDW )=634.477 E(ELEC)=-20944.233 | | E(HARM)=0.000 E(CDIH)=18.777 E(NCS )=0.000 E(NOE )=72.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6267.089 E(kin)=6652.534 temperature=375.472 | | Etotal =-12919.623 grad(E)=29.556 E(BOND)=2165.202 E(ANGL)=1822.104 | | E(DIHE)=2882.805 E(IMPR)=345.439 E(VDW )=642.405 E(ELEC)=-20868.242 | | E(HARM)=0.000 E(CDIH)=17.105 E(NCS )=0.000 E(NOE )=73.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.361 E(kin)=40.908 temperature=2.309 | | Etotal =56.867 grad(E)=0.218 E(BOND)=36.521 E(ANGL)=23.563 | | E(DIHE)=7.585 E(IMPR)=15.776 E(VDW )=28.687 E(ELEC)=44.795 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=6.679 | | 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)=-6092.760 E(kin)=6676.946 temperature=376.850 | | Etotal =-12769.706 grad(E)=29.779 E(BOND)=2187.689 E(ANGL)=1830.576 | | E(DIHE)=2884.043 E(IMPR)=351.451 E(VDW )=625.760 E(ELEC)=-20739.940 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=74.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.302 E(kin)=51.764 temperature=2.922 | | Etotal =183.715 grad(E)=0.303 E(BOND)=49.214 E(ANGL)=39.689 | | E(DIHE)=7.945 E(IMPR)=28.269 E(VDW )=46.697 E(ELEC)=137.588 | | E(HARM)=0.000 E(CDIH)=4.191 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 | ------------------------------------------------------------------------------- NBONDS: found 707645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6311.955 E(kin)=6663.461 temperature=376.089 | | Etotal =-12975.416 grad(E)=29.501 E(BOND)=2179.513 E(ANGL)=1835.858 | | E(DIHE)=2881.671 E(IMPR)=330.430 E(VDW )=678.969 E(ELEC)=-20980.004 | | E(HARM)=0.000 E(CDIH)=24.224 E(NCS )=0.000 E(NOE )=73.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6298.079 E(kin)=6643.313 temperature=374.951 | | Etotal =-12941.392 grad(E)=29.533 E(BOND)=2178.104 E(ANGL)=1809.196 | | E(DIHE)=2898.892 E(IMPR)=333.561 E(VDW )=661.486 E(ELEC)=-20912.081 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=73.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.127 E(kin)=30.020 temperature=1.694 | | Etotal =33.818 grad(E)=0.178 E(BOND)=46.373 E(ANGL)=30.756 | | E(DIHE)=12.320 E(IMPR)=12.922 E(VDW )=19.347 E(ELEC)=33.955 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=7.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6144.090 E(kin)=6668.537 temperature=376.375 | | Etotal =-12812.627 grad(E)=29.717 E(BOND)=2185.293 E(ANGL)=1825.231 | | E(DIHE)=2887.755 E(IMPR)=346.978 E(VDW )=634.691 E(ELEC)=-20782.975 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=74.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.340 E(kin)=49.467 temperature=2.792 | | Etotal =176.426 grad(E)=0.297 E(BOND)=48.697 E(ANGL)=38.777 | | E(DIHE)=11.253 E(IMPR)=26.478 E(VDW )=44.366 E(ELEC)=141.571 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.00357 0.04425 0.03080 ang. mom. [amu A/ps] :-242169.95983 225072.98857-128805.03467 kin. ener. [Kcal/mol] : 1.03692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-6703.783 E(kin)=6121.783 temperature=345.516 | | Etotal =-12825.566 grad(E)=29.443 E(BOND)=2143.650 E(ANGL)=1889.399 | | E(DIHE)=2881.671 E(IMPR)=462.602 E(VDW )=678.969 E(ELEC)=-20980.004 | | E(HARM)=0.000 E(CDIH)=24.224 E(NCS )=0.000 E(NOE )=73.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7098.417 E(kin)=6177.298 temperature=348.649 | | Etotal =-13275.715 grad(E)=28.944 E(BOND)=2186.842 E(ANGL)=1737.806 | | E(DIHE)=2876.539 E(IMPR)=356.355 E(VDW )=618.782 E(ELEC)=-21148.530 | | E(HARM)=0.000 E(CDIH)=16.160 E(NCS )=0.000 E(NOE )=80.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6908.289 E(kin)=6250.560 temperature=352.784 | | Etotal =-13158.849 grad(E)=29.117 E(BOND)=2138.835 E(ANGL)=1747.455 | | E(DIHE)=2886.983 E(IMPR)=349.501 E(VDW )=642.428 E(ELEC)=-21015.618 | | E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=73.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.064 E(kin)=41.501 temperature=2.342 | | Etotal =133.564 grad(E)=0.177 E(BOND)=51.587 E(ANGL)=34.280 | | E(DIHE)=5.712 E(IMPR)=30.013 E(VDW )=30.128 E(ELEC)=85.039 | | E(HARM)=0.000 E(CDIH)=3.824 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 | ------------------------------------------------------------------------------- NBONDS: found 710562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7232.871 E(kin)=6273.832 temperature=354.098 | | Etotal =-13506.703 grad(E)=28.670 E(BOND)=2126.684 E(ANGL)=1702.054 | | E(DIHE)=2877.320 E(IMPR)=369.595 E(VDW )=664.226 E(ELEC)=-21348.286 | | E(HARM)=0.000 E(CDIH)=25.363 E(NCS )=0.000 E(NOE )=76.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7155.524 E(kin)=6219.848 temperature=351.051 | | Etotal =-13375.373 grad(E)=28.903 E(BOND)=2117.989 E(ANGL)=1700.740 | | E(DIHE)=2880.569 E(IMPR)=332.864 E(VDW )=688.809 E(ELEC)=-21191.648 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=77.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.280 E(kin)=26.160 temperature=1.476 | | Etotal =50.281 grad(E)=0.162 E(BOND)=39.100 E(ANGL)=25.834 | | E(DIHE)=5.868 E(IMPR)=21.075 E(VDW )=35.466 E(ELEC)=77.846 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=4.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7031.907 E(kin)=6235.204 temperature=351.918 | | Etotal =-13267.111 grad(E)=29.010 E(BOND)=2128.412 E(ANGL)=1724.098 | | E(DIHE)=2883.776 E(IMPR)=341.182 E(VDW )=665.619 E(ELEC)=-21103.633 | | E(HARM)=0.000 E(CDIH)=17.959 E(NCS )=0.000 E(NOE )=75.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.397 E(kin)=37.936 temperature=2.141 | | Etotal =148.001 grad(E)=0.200 E(BOND)=46.943 E(ANGL)=38.299 | | E(DIHE)=6.619 E(IMPR)=27.233 E(VDW )=40.256 E(ELEC)=119.968 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=5.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7273.650 E(kin)=6238.457 temperature=352.101 | | Etotal =-13512.107 grad(E)=28.648 E(BOND)=2136.513 E(ANGL)=1683.770 | | E(DIHE)=2882.468 E(IMPR)=329.691 E(VDW )=757.476 E(ELEC)=-21403.904 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=86.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7241.876 E(kin)=6205.501 temperature=350.241 | | Etotal =-13447.377 grad(E)=28.779 E(BOND)=2107.435 E(ANGL)=1689.598 | | E(DIHE)=2874.069 E(IMPR)=325.932 E(VDW )=737.272 E(ELEC)=-21272.811 | | E(HARM)=0.000 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=75.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.273 E(kin)=31.380 temperature=1.771 | | Etotal =36.849 grad(E)=0.129 E(BOND)=38.726 E(ANGL)=27.410 | | E(DIHE)=7.554 E(IMPR)=13.824 E(VDW )=29.137 E(ELEC)=52.527 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=6.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7101.897 E(kin)=6225.303 temperature=351.359 | | Etotal =-13327.200 grad(E)=28.933 E(BOND)=2121.420 E(ANGL)=1712.598 | | E(DIHE)=2880.540 E(IMPR)=336.099 E(VDW )=689.503 E(ELEC)=-21160.026 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=75.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.928 E(kin)=38.519 temperature=2.174 | | Etotal =149.254 grad(E)=0.210 E(BOND)=45.462 E(ANGL)=38.637 | | E(DIHE)=8.317 E(IMPR)=24.695 E(VDW )=50.043 E(ELEC)=129.903 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=5.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7461.876 E(kin)=6188.063 temperature=349.257 | | Etotal =-13649.939 grad(E)=28.389 E(BOND)=2100.536 E(ANGL)=1678.332 | | E(DIHE)=2913.993 E(IMPR)=327.211 E(VDW )=631.415 E(ELEC)=-21380.933 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=67.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7362.637 E(kin)=6222.996 temperature=351.229 | | Etotal =-13585.632 grad(E)=28.651 E(BOND)=2098.393 E(ANGL)=1676.662 | | E(DIHE)=2892.030 E(IMPR)=324.858 E(VDW )=707.657 E(ELEC)=-21372.852 | | E(HARM)=0.000 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=72.367 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.330 E(kin)=27.176 temperature=1.534 | | Etotal =62.678 grad(E)=0.167 E(BOND)=45.898 E(ANGL)=25.947 | | E(DIHE)=7.405 E(IMPR)=15.104 E(VDW )=73.044 E(ELEC)=37.507 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=6.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7167.082 E(kin)=6224.726 temperature=351.326 | | Etotal =-13391.808 grad(E)=28.863 E(BOND)=2115.663 E(ANGL)=1703.614 | | E(DIHE)=2883.413 E(IMPR)=333.289 E(VDW )=694.042 E(ELEC)=-21213.232 | | E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=74.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.561 E(kin)=36.034 temperature=2.034 | | Etotal =173.817 grad(E)=0.234 E(BOND)=46.649 E(ANGL)=39.116 | | E(DIHE)=9.504 E(IMPR)=23.197 E(VDW )=57.218 E(ELEC)=146.631 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=6.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.01729 -0.01708 0.00552 ang. mom. [amu A/ps] : 251702.42075 305075.46791 36922.79878 kin. ener. [Kcal/mol] : 0.22062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-7800.717 E(kin)=5704.881 temperature=321.986 | | Etotal =-13505.598 grad(E)=28.388 E(BOND)=2065.083 E(ANGL)=1727.242 | | E(DIHE)=2913.993 E(IMPR)=458.095 E(VDW )=631.415 E(ELEC)=-21380.933 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=67.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8133.646 E(kin)=5807.280 temperature=327.765 | | Etotal =-13940.926 grad(E)=27.718 E(BOND)=1992.568 E(ANGL)=1629.012 | | E(DIHE)=2890.570 E(IMPR)=334.832 E(VDW )=718.275 E(ELEC)=-21582.420 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=65.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8017.585 E(kin)=5800.778 temperature=327.398 | | Etotal =-13818.363 grad(E)=27.920 E(BOND)=2032.399 E(ANGL)=1623.545 | | E(DIHE)=2906.366 E(IMPR)=343.088 E(VDW )=681.082 E(ELEC)=-21492.783 | | E(HARM)=0.000 E(CDIH)=16.706 E(NCS )=0.000 E(NOE )=71.233 | | 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)=116.770 E(kin)=41.761 temperature=2.357 | | Etotal =101.426 grad(E)=0.213 E(BOND)=34.349 E(ANGL)=29.512 | | E(DIHE)=5.417 E(IMPR)=35.448 E(VDW )=29.972 E(ELEC)=63.835 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8242.180 E(kin)=5752.624 temperature=324.681 | | Etotal =-13994.804 grad(E)=27.804 E(BOND)=2034.555 E(ANGL)=1570.750 | | E(DIHE)=2900.778 E(IMPR)=350.573 E(VDW )=872.835 E(ELEC)=-21818.806 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=86.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8223.516 E(kin)=5770.965 temperature=325.716 | | Etotal =-13994.481 grad(E)=27.677 E(BOND)=2010.170 E(ANGL)=1589.820 | | E(DIHE)=2901.804 E(IMPR)=328.103 E(VDW )=795.826 E(ELEC)=-21710.327 | | E(HARM)=0.000 E(CDIH)=10.739 E(NCS )=0.000 E(NOE )=79.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.936 E(kin)=38.486 temperature=2.172 | | Etotal =49.212 grad(E)=0.145 E(BOND)=31.654 E(ANGL)=18.488 | | E(DIHE)=10.472 E(IMPR)=16.249 E(VDW )=58.992 E(ELEC)=90.773 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=5.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8120.551 E(kin)=5785.871 temperature=326.557 | | Etotal =-13906.422 grad(E)=27.799 E(BOND)=2021.285 E(ANGL)=1606.682 | | E(DIHE)=2904.085 E(IMPR)=335.596 E(VDW )=738.454 E(ELEC)=-21601.555 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=75.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.921 E(kin)=42.834 temperature=2.418 | | Etotal =118.781 grad(E)=0.219 E(BOND)=34.849 E(ANGL)=29.845 | | E(DIHE)=8.643 E(IMPR)=28.573 E(VDW )=74.032 E(ELEC)=134.122 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=7.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8329.376 E(kin)=5772.231 temperature=325.787 | | Etotal =-14101.607 grad(E)=27.578 E(BOND)=1964.267 E(ANGL)=1620.186 | | E(DIHE)=2890.532 E(IMPR)=317.982 E(VDW )=790.420 E(ELEC)=-21771.244 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=75.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8300.469 E(kin)=5769.638 temperature=325.641 | | Etotal =-14070.107 grad(E)=27.594 E(BOND)=2013.082 E(ANGL)=1590.296 | | E(DIHE)=2891.341 E(IMPR)=324.487 E(VDW )=824.596 E(ELEC)=-21804.598 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=75.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.532 E(kin)=29.845 temperature=1.684 | | Etotal =34.117 grad(E)=0.154 E(BOND)=40.058 E(ANGL)=27.463 | | E(DIHE)=7.792 E(IMPR)=8.641 E(VDW )=33.723 E(ELEC)=30.305 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8180.523 E(kin)=5780.460 temperature=326.252 | | Etotal =-13960.984 grad(E)=27.730 E(BOND)=2018.551 E(ANGL)=1601.220 | | E(DIHE)=2899.837 E(IMPR)=331.893 E(VDW )=767.168 E(ELEC)=-21669.236 | | E(HARM)=0.000 E(CDIH)=14.295 E(NCS )=0.000 E(NOE )=75.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.453 E(kin)=39.732 temperature=2.242 | | Etotal =125.490 grad(E)=0.222 E(BOND)=36.871 E(ANGL)=30.081 | | E(DIHE)=10.302 E(IMPR)=24.426 E(VDW )=75.378 E(ELEC)=146.493 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=6.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8344.404 E(kin)=5765.749 temperature=325.421 | | Etotal =-14110.154 grad(E)=27.588 E(BOND)=1999.728 E(ANGL)=1596.079 | | E(DIHE)=2907.150 E(IMPR)=319.327 E(VDW )=814.874 E(ELEC)=-21824.951 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=69.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8326.443 E(kin)=5759.663 temperature=325.078 | | Etotal =-14086.106 grad(E)=27.576 E(BOND)=2005.093 E(ANGL)=1595.769 | | E(DIHE)=2898.355 E(IMPR)=311.725 E(VDW )=790.273 E(ELEC)=-21771.221 | | E(HARM)=0.000 E(CDIH)=11.663 E(NCS )=0.000 E(NOE )=72.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.940 E(kin)=35.611 temperature=2.010 | | Etotal =37.714 grad(E)=0.167 E(BOND)=39.595 E(ANGL)=18.957 | | E(DIHE)=6.904 E(IMPR)=9.423 E(VDW )=34.077 E(ELEC)=54.593 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=3.650 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8217.003 E(kin)=5775.261 temperature=325.958 | | Etotal =-13992.264 grad(E)=27.692 E(BOND)=2015.186 E(ANGL)=1599.857 | | E(DIHE)=2899.466 E(IMPR)=326.851 E(VDW )=772.944 E(ELEC)=-21694.732 | | E(HARM)=0.000 E(CDIH)=13.637 E(NCS )=0.000 E(NOE )=74.526 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.361 E(kin)=39.776 temperature=2.245 | | Etotal =122.890 grad(E)=0.220 E(BOND)=38.020 E(ANGL)=27.822 | | E(DIHE)=9.588 E(IMPR)=23.365 E(VDW )=68.204 E(ELEC)=137.078 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=6.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.00771 -0.01196 -0.00554 ang. mom. [amu A/ps] : -95316.47241 199638.11553 17270.19707 kin. ener. [Kcal/mol] : 0.08282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-8620.762 E(kin)=5350.089 temperature=301.961 | | Etotal =-13970.850 grad(E)=27.698 E(BOND)=1966.194 E(ANGL)=1643.550 | | E(DIHE)=2907.150 E(IMPR)=444.694 E(VDW )=814.874 E(ELEC)=-21824.951 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=69.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9179.616 E(kin)=5388.089 temperature=304.106 | | Etotal =-14567.705 grad(E)=26.442 E(BOND)=1893.411 E(ANGL)=1466.731 | | E(DIHE)=2891.899 E(IMPR)=292.387 E(VDW )=787.441 E(ELEC)=-21991.765 | | E(HARM)=0.000 E(CDIH)=16.466 E(NCS )=0.000 E(NOE )=75.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8980.878 E(kin)=5383.637 temperature=303.855 | | Etotal =-14364.515 grad(E)=27.021 E(BOND)=1923.370 E(ANGL)=1533.571 | | E(DIHE)=2902.294 E(IMPR)=313.017 E(VDW )=766.973 E(ELEC)=-21892.484 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=77.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.542 E(kin)=46.343 temperature=2.616 | | Etotal =138.113 grad(E)=0.264 E(BOND)=34.290 E(ANGL)=45.220 | | E(DIHE)=6.744 E(IMPR)=25.616 E(VDW )=27.977 E(ELEC)=58.187 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=3.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9371.776 E(kin)=5370.836 temperature=303.132 | | Etotal =-14742.612 grad(E)=26.419 E(BOND)=1902.376 E(ANGL)=1427.311 | | E(DIHE)=2898.940 E(IMPR)=301.576 E(VDW )=931.315 E(ELEC)=-22300.268 | | E(HARM)=0.000 E(CDIH)=15.123 E(NCS )=0.000 E(NOE )=81.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9278.503 E(kin)=5338.797 temperature=301.324 | | Etotal =-14617.300 grad(E)=26.663 E(BOND)=1900.480 E(ANGL)=1488.620 | | E(DIHE)=2888.630 E(IMPR)=307.501 E(VDW )=881.584 E(ELEC)=-22168.801 | | E(HARM)=0.000 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=69.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.816 E(kin)=30.827 temperature=1.740 | | Etotal =60.967 grad(E)=0.246 E(BOND)=30.272 E(ANGL)=28.329 | | E(DIHE)=6.243 E(IMPR)=10.020 E(VDW )=53.271 E(ELEC)=93.428 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=5.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9129.690 E(kin)=5361.217 temperature=302.589 | | Etotal =-14490.907 grad(E)=26.842 E(BOND)=1911.925 E(ANGL)=1511.096 | | E(DIHE)=2895.462 E(IMPR)=310.259 E(VDW )=824.278 E(ELEC)=-22030.643 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=73.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.710 E(kin)=45.295 temperature=2.556 | | Etotal =165.442 grad(E)=0.312 E(BOND)=34.308 E(ANGL)=43.918 | | E(DIHE)=9.429 E(IMPR)=19.645 E(VDW )=71.374 E(ELEC)=158.572 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9543.705 E(kin)=5328.224 temperature=300.727 | | Etotal =-14871.929 grad(E)=26.430 E(BOND)=1849.886 E(ANGL)=1441.180 | | E(DIHE)=2899.951 E(IMPR)=287.392 E(VDW )=810.711 E(ELEC)=-22241.308 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=70.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9476.266 E(kin)=5336.318 temperature=301.184 | | Etotal =-14812.583 grad(E)=26.439 E(BOND)=1875.248 E(ANGL)=1456.353 | | E(DIHE)=2887.719 E(IMPR)=301.250 E(VDW )=905.975 E(ELEC)=-22323.087 | | E(HARM)=0.000 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=72.430 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.783 E(kin)=28.769 temperature=1.624 | | Etotal =53.674 grad(E)=0.224 E(BOND)=26.784 E(ANGL)=26.081 | | E(DIHE)=6.386 E(IMPR)=7.176 E(VDW )=57.044 E(ELEC)=48.344 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9245.216 E(kin)=5352.917 temperature=302.121 | | Etotal =-14598.133 grad(E)=26.708 E(BOND)=1899.699 E(ANGL)=1492.848 | | E(DIHE)=2892.881 E(IMPR)=307.256 E(VDW )=851.511 E(ELEC)=-22128.124 | | E(HARM)=0.000 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=73.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.990 E(kin)=42.207 temperature=2.382 | | Etotal =205.432 grad(E)=0.343 E(BOND)=36.370 E(ANGL)=46.675 | | E(DIHE)=9.284 E(IMPR)=17.102 E(VDW )=77.227 E(ELEC)=191.174 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=6.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9596.030 E(kin)=5312.365 temperature=299.832 | | Etotal =-14908.395 grad(E)=26.553 E(BOND)=1896.027 E(ANGL)=1449.498 | | E(DIHE)=2890.640 E(IMPR)=289.455 E(VDW )=944.212 E(ELEC)=-22464.381 | | E(HARM)=0.000 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=68.050 | | 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)=-9569.754 E(kin)=5322.034 temperature=300.378 | | Etotal =-14891.788 grad(E)=26.343 E(BOND)=1873.368 E(ANGL)=1432.383 | | E(DIHE)=2902.603 E(IMPR)=291.352 E(VDW )=906.991 E(ELEC)=-22385.133 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=70.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.554 E(kin)=25.317 temperature=1.429 | | Etotal =30.967 grad(E)=0.180 E(BOND)=24.624 E(ANGL)=29.221 | | E(DIHE)=12.869 E(IMPR)=12.284 E(VDW )=50.619 E(ELEC)=74.348 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9326.350 E(kin)=5345.196 temperature=301.685 | | Etotal =-14671.547 grad(E)=26.616 E(BOND)=1893.116 E(ANGL)=1477.732 | | E(DIHE)=2895.312 E(IMPR)=303.280 E(VDW )=865.381 E(ELEC)=-22192.376 | | E(HARM)=0.000 E(CDIH)=13.519 E(NCS )=0.000 E(NOE )=72.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.920 E(kin)=40.928 temperature=2.310 | | Etotal =219.226 grad(E)=0.348 E(BOND)=35.688 E(ANGL)=50.328 | | E(DIHE)=11.125 E(IMPR)=17.450 E(VDW )=75.437 E(ELEC)=202.923 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.00506 0.03461 -0.00335 ang. mom. [amu A/ps] : 110020.48254 312050.63044 88802.11046 kin. ener. [Kcal/mol] : 0.43857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-10051.731 E(kin)=4750.410 temperature=268.115 | | Etotal =-14802.141 grad(E)=26.715 E(BOND)=1866.186 E(ANGL)=1493.706 | | E(DIHE)=2890.640 E(IMPR)=381.342 E(VDW )=944.212 E(ELEC)=-22464.381 | | E(HARM)=0.000 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=68.050 | | 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 729323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10361.604 E(kin)=4852.565 temperature=273.881 | | Etotal =-15214.169 grad(E)=25.969 E(BOND)=1792.702 E(ANGL)=1415.667 | | E(DIHE)=2888.074 E(IMPR)=301.180 E(VDW )=840.741 E(ELEC)=-22535.335 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=71.612 | | 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)=-10235.423 E(kin)=4911.790 temperature=277.224 | | Etotal =-15147.213 grad(E)=25.930 E(BOND)=1801.118 E(ANGL)=1389.920 | | E(DIHE)=2897.313 E(IMPR)=293.719 E(VDW )=881.837 E(ELEC)=-22497.228 | | E(HARM)=0.000 E(CDIH)=14.002 E(NCS )=0.000 E(NOE )=72.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.735 E(kin)=46.135 temperature=2.604 | | Etotal =99.419 grad(E)=0.385 E(BOND)=43.343 E(ANGL)=32.523 | | E(DIHE)=10.307 E(IMPR)=18.310 E(VDW )=37.150 E(ELEC)=35.761 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10525.213 E(kin)=4870.708 temperature=274.905 | | Etotal =-15395.921 grad(E)=25.828 E(BOND)=1869.592 E(ANGL)=1348.922 | | E(DIHE)=2892.020 E(IMPR)=263.034 E(VDW )=917.743 E(ELEC)=-22771.982 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=74.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10441.422 E(kin)=4893.833 temperature=276.210 | | Etotal =-15335.255 grad(E)=25.706 E(BOND)=1785.894 E(ANGL)=1368.743 | | E(DIHE)=2886.996 E(IMPR)=281.300 E(VDW )=919.218 E(ELEC)=-22664.421 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=75.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.574 E(kin)=33.130 temperature=1.870 | | Etotal =63.225 grad(E)=0.332 E(BOND)=40.536 E(ANGL)=27.514 | | E(DIHE)=8.278 E(IMPR)=13.097 E(VDW )=29.094 E(ELEC)=66.395 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=4.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10338.422 E(kin)=4902.812 temperature=276.717 | | Etotal =-15241.234 grad(E)=25.818 E(BOND)=1793.506 E(ANGL)=1379.331 | | E(DIHE)=2892.155 E(IMPR)=287.509 E(VDW )=900.527 E(ELEC)=-22580.825 | | E(HARM)=0.000 E(CDIH)=12.819 E(NCS )=0.000 E(NOE )=73.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.593 E(kin)=41.154 temperature=2.323 | | Etotal =125.621 grad(E)=0.377 E(BOND)=42.648 E(ANGL)=31.930 | | E(DIHE)=10.677 E(IMPR)=17.086 E(VDW )=38.244 E(ELEC)=99.156 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10587.252 E(kin)=4891.806 temperature=276.096 | | Etotal =-15479.057 grad(E)=25.572 E(BOND)=1796.363 E(ANGL)=1286.378 | | E(DIHE)=2885.528 E(IMPR)=275.455 E(VDW )=1015.982 E(ELEC)=-22831.696 | | E(HARM)=0.000 E(CDIH)=15.480 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10580.121 E(kin)=4879.988 temperature=275.429 | | Etotal =-15460.109 grad(E)=25.545 E(BOND)=1770.282 E(ANGL)=1345.273 | | E(DIHE)=2882.076 E(IMPR)=282.090 E(VDW )=961.801 E(ELEC)=-22786.871 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=72.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.931 E(kin)=28.870 temperature=1.629 | | Etotal =34.458 grad(E)=0.271 E(BOND)=38.932 E(ANGL)=25.919 | | E(DIHE)=11.739 E(IMPR)=9.551 E(VDW )=40.506 E(ELEC)=40.388 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=4.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10418.989 E(kin)=4895.204 temperature=276.287 | | Etotal =-15314.192 grad(E)=25.727 E(BOND)=1785.765 E(ANGL)=1367.979 | | E(DIHE)=2888.795 E(IMPR)=285.703 E(VDW )=920.952 E(ELEC)=-22649.507 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=73.223 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.828 E(kin)=39.021 temperature=2.202 | | Etotal =146.840 grad(E)=0.368 E(BOND)=42.868 E(ANGL)=34.079 | | E(DIHE)=12.021 E(IMPR)=15.217 E(VDW )=48.542 E(ELEC)=128.580 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=5.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10708.576 E(kin)=4850.264 temperature=273.751 | | Etotal =-15558.840 grad(E)=25.253 E(BOND)=1755.487 E(ANGL)=1362.796 | | E(DIHE)=2876.769 E(IMPR)=271.922 E(VDW )=998.448 E(ELEC)=-22905.469 | | E(HARM)=0.000 E(CDIH)=11.994 E(NCS )=0.000 E(NOE )=69.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10639.856 E(kin)=4885.883 temperature=275.761 | | Etotal =-15525.739 grad(E)=25.470 E(BOND)=1760.997 E(ANGL)=1342.208 | | E(DIHE)=2876.662 E(IMPR)=271.091 E(VDW )=979.604 E(ELEC)=-22843.033 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=73.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.432 E(kin)=30.129 temperature=1.701 | | Etotal =50.008 grad(E)=0.192 E(BOND)=31.618 E(ANGL)=24.312 | | E(DIHE)=10.148 E(IMPR)=9.074 E(VDW )=16.453 E(ELEC)=37.913 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=2.935 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10474.206 E(kin)=4892.873 temperature=276.156 | | Etotal =-15367.079 grad(E)=25.663 E(BOND)=1779.573 E(ANGL)=1361.536 | | E(DIHE)=2885.762 E(IMPR)=282.050 E(VDW )=935.615 E(ELEC)=-22697.888 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=73.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.981 E(kin)=37.219 temperature=2.101 | | Etotal =158.706 grad(E)=0.351 E(BOND)=41.751 E(ANGL)=33.813 | | E(DIHE)=12.717 E(IMPR)=15.306 E(VDW )=49.799 E(ELEC)=140.646 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=4.862 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.00308 0.00327 0.04794 ang. mom. [amu A/ps] : 155087.33473-425437.47750 -57916.51794 kin. ener. [Kcal/mol] : 0.82335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-10967.598 E(kin)=4486.929 temperature=253.244 | | Etotal =-15454.527 grad(E)=25.612 E(BOND)=1729.095 E(ANGL)=1405.147 | | E(DIHE)=2876.769 E(IMPR)=360.278 E(VDW )=998.448 E(ELEC)=-22905.469 | | E(HARM)=0.000 E(CDIH)=11.994 E(NCS )=0.000 E(NOE )=69.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11459.669 E(kin)=4435.672 temperature=250.351 | | Etotal =-15895.341 grad(E)=25.292 E(BOND)=1797.788 E(ANGL)=1212.123 | | E(DIHE)=2889.923 E(IMPR)=255.513 E(VDW )=1020.400 E(ELEC)=-23165.506 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=81.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11291.723 E(kin)=4490.018 temperature=253.419 | | Etotal =-15781.741 grad(E)=25.055 E(BOND)=1724.191 E(ANGL)=1271.102 | | E(DIHE)=2883.398 E(IMPR)=267.083 E(VDW )=964.458 E(ELEC)=-22979.522 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=74.088 | | 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)=148.231 E(kin)=45.965 temperature=2.594 | | Etotal =121.118 grad(E)=0.325 E(BOND)=38.200 E(ANGL)=37.203 | | E(DIHE)=7.419 E(IMPR)=18.090 E(VDW )=20.558 E(ELEC)=78.849 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11604.284 E(kin)=4425.902 temperature=249.800 | | Etotal =-16030.186 grad(E)=24.841 E(BOND)=1768.055 E(ANGL)=1247.841 | | E(DIHE)=2899.928 E(IMPR)=249.052 E(VDW )=1072.832 E(ELEC)=-23338.457 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=61.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11556.472 E(kin)=4445.985 temperature=250.933 | | Etotal =-16002.457 grad(E)=24.713 E(BOND)=1709.321 E(ANGL)=1220.820 | | E(DIHE)=2888.552 E(IMPR)=265.962 E(VDW )=1042.986 E(ELEC)=-23213.046 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=69.850 | | 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)=46.677 E(kin)=23.274 temperature=1.314 | | Etotal =45.242 grad(E)=0.178 E(BOND)=42.308 E(ANGL)=23.019 | | E(DIHE)=4.702 E(IMPR)=11.114 E(VDW )=21.229 E(ELEC)=58.038 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=5.950 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11424.098 E(kin)=4468.002 temperature=252.176 | | Etotal =-15892.099 grad(E)=24.884 E(BOND)=1716.756 E(ANGL)=1245.961 | | E(DIHE)=2885.975 E(IMPR)=266.522 E(VDW )=1003.722 E(ELEC)=-23096.284 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=71.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.043 E(kin)=42.567 temperature=2.403 | | Etotal =143.308 grad(E)=0.313 E(BOND)=40.987 E(ANGL)=39.863 | | E(DIHE)=6.724 E(IMPR)=15.023 E(VDW )=44.478 E(ELEC)=135.743 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11718.968 E(kin)=4443.517 temperature=250.794 | | Etotal =-16162.484 grad(E)=24.444 E(BOND)=1728.100 E(ANGL)=1217.694 | | E(DIHE)=2889.748 E(IMPR)=262.224 E(VDW )=1129.386 E(ELEC)=-23463.074 | | E(HARM)=0.000 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=63.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11670.733 E(kin)=4443.621 temperature=250.800 | | Etotal =-16114.354 grad(E)=24.553 E(BOND)=1706.683 E(ANGL)=1217.921 | | E(DIHE)=2888.567 E(IMPR)=257.765 E(VDW )=1098.139 E(ELEC)=-23361.935 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=67.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.406 E(kin)=21.746 temperature=1.227 | | Etotal =35.378 grad(E)=0.179 E(BOND)=43.918 E(ANGL)=18.105 | | E(DIHE)=4.828 E(IMPR)=10.013 E(VDW )=22.001 E(ELEC)=56.030 | | E(HARM)=0.000 E(CDIH)=2.516 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11506.309 E(kin)=4459.875 temperature=251.717 | | Etotal =-15966.184 grad(E)=24.774 E(BOND)=1713.398 E(ANGL)=1236.615 | | E(DIHE)=2886.839 E(IMPR)=263.603 E(VDW )=1035.194 E(ELEC)=-23184.834 | | E(HARM)=0.000 E(CDIH)=12.686 E(NCS )=0.000 E(NOE )=70.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.303 E(kin)=38.700 temperature=2.184 | | Etotal =158.385 grad(E)=0.317 E(BOND)=42.254 E(ANGL)=36.652 | | E(DIHE)=6.277 E(IMPR)=14.175 E(VDW )=58.832 E(ELEC)=170.332 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=5.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11761.828 E(kin)=4405.290 temperature=248.636 | | Etotal =-16167.118 grad(E)=24.436 E(BOND)=1738.916 E(ANGL)=1236.537 | | E(DIHE)=2880.232 E(IMPR)=261.320 E(VDW )=1161.184 E(ELEC)=-23520.292 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=61.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11748.134 E(kin)=4433.643 temperature=250.237 | | Etotal =-16181.777 grad(E)=24.429 E(BOND)=1698.247 E(ANGL)=1216.581 | | E(DIHE)=2886.565 E(IMPR)=262.966 E(VDW )=1117.710 E(ELEC)=-23446.662 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=69.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.604 E(kin)=18.930 temperature=1.068 | | Etotal =23.856 grad(E)=0.129 E(BOND)=46.765 E(ANGL)=15.664 | | E(DIHE)=5.509 E(IMPR)=9.514 E(VDW )=22.351 E(ELEC)=49.860 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11566.766 E(kin)=4453.317 temperature=251.347 | | Etotal =-16020.082 grad(E)=24.688 E(BOND)=1709.610 E(ANGL)=1231.606 | | E(DIHE)=2886.770 E(IMPR)=263.444 E(VDW )=1055.823 E(ELEC)=-23250.291 | | E(HARM)=0.000 E(CDIH)=12.921 E(NCS )=0.000 E(NOE )=70.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.398 E(kin)=36.632 temperature=2.068 | | Etotal =166.348 grad(E)=0.319 E(BOND)=43.919 E(ANGL)=33.825 | | E(DIHE)=6.096 E(IMPR)=13.168 E(VDW )=63.226 E(ELEC)=187.710 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.01713 0.02062 -0.00875 ang. mom. [amu A/ps] :-178913.02340 -685.27311 48781.81188 kin. ener. [Kcal/mol] : 0.28250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-12009.913 E(kin)=4060.600 temperature=229.182 | | Etotal =-16070.513 grad(E)=24.991 E(BOND)=1711.551 E(ANGL)=1277.225 | | E(DIHE)=2880.232 E(IMPR)=344.602 E(VDW )=1161.184 E(ELEC)=-23520.292 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=61.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12585.601 E(kin)=3991.451 temperature=225.279 | | Etotal =-16577.051 grad(E)=23.798 E(BOND)=1652.631 E(ANGL)=1143.312 | | E(DIHE)=2888.928 E(IMPR)=238.663 E(VDW )=1046.382 E(ELEC)=-23631.430 | | E(HARM)=0.000 E(CDIH)=11.442 E(NCS )=0.000 E(NOE )=73.020 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12395.097 E(kin)=4055.071 temperature=228.870 | | Etotal =-16450.168 grad(E)=24.022 E(BOND)=1651.258 E(ANGL)=1167.084 | | E(DIHE)=2893.302 E(IMPR)=263.001 E(VDW )=1042.797 E(ELEC)=-23551.104 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=71.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.314 E(kin)=49.130 temperature=2.773 | | Etotal =138.060 grad(E)=0.308 E(BOND)=41.280 E(ANGL)=32.561 | | E(DIHE)=4.314 E(IMPR)=17.054 E(VDW )=47.947 E(ELEC)=49.543 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12680.866 E(kin)=3994.561 temperature=225.455 | | Etotal =-16675.427 grad(E)=23.790 E(BOND)=1702.177 E(ANGL)=1105.224 | | E(DIHE)=2885.605 E(IMPR)=253.583 E(VDW )=1156.101 E(ELEC)=-23864.145 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=74.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12643.068 E(kin)=3998.860 temperature=225.697 | | Etotal =-16641.928 grad(E)=23.651 E(BOND)=1635.790 E(ANGL)=1137.026 | | E(DIHE)=2883.572 E(IMPR)=250.197 E(VDW )=1144.487 E(ELEC)=-23770.883 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=65.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.393 E(kin)=23.926 temperature=1.350 | | Etotal =34.175 grad(E)=0.167 E(BOND)=39.523 E(ANGL)=22.370 | | E(DIHE)=5.851 E(IMPR)=8.571 E(VDW )=50.597 E(ELEC)=78.593 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12519.082 E(kin)=4026.965 temperature=227.284 | | Etotal =-16546.048 grad(E)=23.836 E(BOND)=1643.524 E(ANGL)=1152.055 | | E(DIHE)=2888.437 E(IMPR)=256.599 E(VDW )=1093.642 E(ELEC)=-23660.994 | | E(HARM)=0.000 E(CDIH)=12.312 E(NCS )=0.000 E(NOE )=68.377 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.556 E(kin)=47.781 temperature=2.697 | | Etotal =138.951 grad(E)=0.310 E(BOND)=41.144 E(ANGL)=31.721 | | E(DIHE)=7.078 E(IMPR)=14.938 E(VDW )=70.814 E(ELEC)=128.029 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=5.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12772.588 E(kin)=3978.462 temperature=224.546 | | Etotal =-16751.050 grad(E)=23.469 E(BOND)=1691.656 E(ANGL)=1099.533 | | E(DIHE)=2875.041 E(IMPR)=262.842 E(VDW )=1192.363 E(ELEC)=-23957.800 | | E(HARM)=0.000 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=74.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12759.956 E(kin)=3997.228 temperature=225.605 | | Etotal =-16757.184 grad(E)=23.419 E(BOND)=1614.761 E(ANGL)=1115.036 | | E(DIHE)=2877.677 E(IMPR)=259.948 E(VDW )=1193.897 E(ELEC)=-23902.954 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=73.679 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.184 E(kin)=30.077 temperature=1.698 | | Etotal =36.479 grad(E)=0.130 E(BOND)=39.150 E(ANGL)=23.609 | | E(DIHE)=7.478 E(IMPR)=7.893 E(VDW )=14.703 E(ELEC)=49.842 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=2.026 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12599.374 E(kin)=4017.053 temperature=226.724 | | Etotal =-16616.427 grad(E)=23.697 E(BOND)=1633.936 E(ANGL)=1139.716 | | E(DIHE)=2884.850 E(IMPR)=257.716 E(VDW )=1127.060 E(ELEC)=-23741.647 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=70.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.692 E(kin)=44.945 temperature=2.537 | | Etotal =152.386 grad(E)=0.329 E(BOND)=42.700 E(ANGL)=34.075 | | E(DIHE)=8.818 E(IMPR)=13.116 E(VDW )=75.158 E(ELEC)=157.371 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12869.591 E(kin)=3993.101 temperature=225.372 | | Etotal =-16862.692 grad(E)=23.284 E(BOND)=1662.188 E(ANGL)=1107.549 | | E(DIHE)=2879.806 E(IMPR)=261.221 E(VDW )=1218.156 E(ELEC)=-24072.524 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=71.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12825.778 E(kin)=3998.269 temperature=225.664 | | Etotal =-16824.046 grad(E)=23.368 E(BOND)=1609.851 E(ANGL)=1123.083 | | E(DIHE)=2874.992 E(IMPR)=249.352 E(VDW )=1195.511 E(ELEC)=-23962.565 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=73.160 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.425 E(kin)=22.306 temperature=1.259 | | Etotal =44.261 grad(E)=0.192 E(BOND)=40.455 E(ANGL)=16.170 | | E(DIHE)=7.889 E(IMPR)=8.592 E(VDW )=24.641 E(ELEC)=65.971 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12655.975 E(kin)=4012.357 temperature=226.459 | | Etotal =-16668.332 grad(E)=23.615 E(BOND)=1627.915 E(ANGL)=1135.557 | | E(DIHE)=2882.386 E(IMPR)=255.625 E(VDW )=1144.173 E(ELEC)=-23796.877 | | E(HARM)=0.000 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=70.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.687 E(kin)=41.299 temperature=2.331 | | Etotal =161.208 grad(E)=0.333 E(BOND)=43.421 E(ANGL)=31.434 | | E(DIHE)=9.597 E(IMPR)=12.672 E(VDW )=72.574 E(ELEC)=169.744 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.01392 -0.00531 -0.02152 ang. mom. [amu A/ps] : 207797.45101-111084.38846 -52995.99363 kin. ener. [Kcal/mol] : 0.24334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-13352.684 E(kin)=3477.408 temperature=196.266 | | Etotal =-16830.092 grad(E)=23.434 E(BOND)=1636.867 E(ANGL)=1143.458 | | E(DIHE)=2879.806 E(IMPR)=283.235 E(VDW )=1218.156 E(ELEC)=-24072.524 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=71.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13718.681 E(kin)=3530.654 temperature=199.272 | | Etotal =-17249.335 grad(E)=22.415 E(BOND)=1547.245 E(ANGL)=1080.671 | | E(DIHE)=2861.704 E(IMPR)=231.500 E(VDW )=1245.558 E(ELEC)=-24302.889 | | E(HARM)=0.000 E(CDIH)=12.751 E(NCS )=0.000 E(NOE )=74.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13556.569 E(kin)=3588.548 temperature=202.539 | | Etotal =-17145.117 grad(E)=22.642 E(BOND)=1527.696 E(ANGL)=1070.568 | | E(DIHE)=2869.730 E(IMPR)=234.135 E(VDW )=1211.522 E(ELEC)=-24139.983 | | E(HARM)=0.000 E(CDIH)=11.605 E(NCS )=0.000 E(NOE )=69.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.531 E(kin)=33.016 temperature=1.863 | | Etotal =113.683 grad(E)=0.225 E(BOND)=36.458 E(ANGL)=21.693 | | E(DIHE)=5.827 E(IMPR)=10.009 E(VDW )=15.535 E(ELEC)=88.837 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=3.985 | | 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 749792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13769.274 E(kin)=3551.755 temperature=200.463 | | Etotal =-17321.030 grad(E)=22.400 E(BOND)=1549.955 E(ANGL)=1009.710 | | E(DIHE)=2873.812 E(IMPR)=225.364 E(VDW )=1337.023 E(ELEC)=-24390.444 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=63.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13782.483 E(kin)=3550.439 temperature=200.388 | | Etotal =-17332.922 grad(E)=22.308 E(BOND)=1512.289 E(ANGL)=1036.410 | | E(DIHE)=2871.855 E(IMPR)=232.329 E(VDW )=1282.108 E(ELEC)=-24349.409 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=71.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.627 E(kin)=29.552 temperature=1.668 | | Etotal =32.305 grad(E)=0.160 E(BOND)=42.223 E(ANGL)=24.258 | | E(DIHE)=6.843 E(IMPR)=8.768 E(VDW )=30.538 E(ELEC)=42.464 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13669.526 E(kin)=3569.494 temperature=201.464 | | Etotal =-17239.020 grad(E)=22.475 E(BOND)=1519.993 E(ANGL)=1053.489 | | E(DIHE)=2870.792 E(IMPR)=233.232 E(VDW )=1246.815 E(ELEC)=-24244.696 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=70.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.997 E(kin)=36.671 temperature=2.070 | | Etotal =125.703 grad(E)=0.257 E(BOND)=40.191 E(ANGL)=28.657 | | E(DIHE)=6.443 E(IMPR)=9.452 E(VDW )=42.808 E(ELEC)=125.748 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13890.949 E(kin)=3503.145 temperature=197.719 | | Etotal =-17394.094 grad(E)=22.203 E(BOND)=1513.138 E(ANGL)=1014.523 | | E(DIHE)=2884.328 E(IMPR)=216.198 E(VDW )=1232.929 E(ELEC)=-24339.155 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=72.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13829.240 E(kin)=3557.027 temperature=200.760 | | Etotal =-17386.267 grad(E)=22.256 E(BOND)=1512.390 E(ANGL)=1028.950 | | E(DIHE)=2883.751 E(IMPR)=226.182 E(VDW )=1300.476 E(ELEC)=-24415.308 | | E(HARM)=0.000 E(CDIH)=10.960 E(NCS )=0.000 E(NOE )=66.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.313 E(kin)=27.201 temperature=1.535 | | Etotal =52.514 grad(E)=0.161 E(BOND)=32.071 E(ANGL)=16.219 | | E(DIHE)=7.776 E(IMPR)=9.146 E(VDW )=59.209 E(ELEC)=46.779 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13722.764 E(kin)=3565.338 temperature=201.229 | | Etotal =-17288.102 grad(E)=22.402 E(BOND)=1517.458 E(ANGL)=1045.309 | | E(DIHE)=2875.112 E(IMPR)=230.882 E(VDW )=1264.702 E(ELEC)=-24301.566 | | E(HARM)=0.000 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=69.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.373 E(kin)=34.317 temperature=1.937 | | Etotal =127.561 grad(E)=0.252 E(BOND)=37.849 E(ANGL)=27.730 | | E(DIHE)=9.228 E(IMPR)=9.924 E(VDW )=55.047 E(ELEC)=133.190 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13859.831 E(kin)=3541.409 temperature=199.879 | | Etotal =-17401.240 grad(E)=22.521 E(BOND)=1515.038 E(ANGL)=1058.132 | | E(DIHE)=2867.997 E(IMPR)=244.040 E(VDW )=1336.127 E(ELEC)=-24499.117 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=65.486 | | 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)=-13876.347 E(kin)=3541.683 temperature=199.894 | | Etotal =-17418.030 grad(E)=22.203 E(BOND)=1500.282 E(ANGL)=1031.577 | | E(DIHE)=2876.299 E(IMPR)=226.496 E(VDW )=1286.764 E(ELEC)=-24418.057 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=68.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.104 E(kin)=21.420 temperature=1.209 | | Etotal =23.971 grad(E)=0.205 E(BOND)=36.617 E(ANGL)=20.025 | | E(DIHE)=6.565 E(IMPR)=12.755 E(VDW )=33.623 E(ELEC)=67.677 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13761.160 E(kin)=3559.424 temperature=200.895 | | Etotal =-17320.584 grad(E)=22.352 E(BOND)=1513.164 E(ANGL)=1041.876 | | E(DIHE)=2875.409 E(IMPR)=229.786 E(VDW )=1270.218 E(ELEC)=-24330.689 | | E(HARM)=0.000 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=69.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.221 E(kin)=33.210 temperature=1.874 | | Etotal =124.550 grad(E)=0.256 E(BOND)=38.275 E(ANGL)=26.690 | | E(DIHE)=8.655 E(IMPR)=10.870 E(VDW )=51.444 E(ELEC)=130.362 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=5.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.00153 -0.00710 -0.00308 ang. mom. [amu A/ps] : 34149.49813 -46324.98381 146318.27581 kin. ener. [Kcal/mol] : 0.02211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-14280.288 E(kin)=3093.968 temperature=174.625 | | Etotal =-17374.256 grad(E)=22.594 E(BOND)=1494.116 E(ANGL)=1094.783 | | E(DIHE)=2867.997 E(IMPR)=255.295 E(VDW )=1336.127 E(ELEC)=-24499.117 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=65.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14804.285 E(kin)=3104.813 temperature=175.237 | | Etotal =-17909.098 grad(E)=21.293 E(BOND)=1466.459 E(ANGL)=927.143 | | E(DIHE)=2869.066 E(IMPR)=199.618 E(VDW )=1301.488 E(ELEC)=-24752.372 | | E(HARM)=0.000 E(CDIH)=11.431 E(NCS )=0.000 E(NOE )=68.069 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14602.333 E(kin)=3164.563 temperature=178.609 | | Etotal =-17766.896 grad(E)=21.522 E(BOND)=1442.912 E(ANGL)=964.980 | | E(DIHE)=2866.097 E(IMPR)=215.816 E(VDW )=1286.444 E(ELEC)=-24623.864 | | E(HARM)=0.000 E(CDIH)=9.688 E(NCS )=0.000 E(NOE )=71.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.725 E(kin)=40.474 temperature=2.284 | | Etotal =150.676 grad(E)=0.363 E(BOND)=27.132 E(ANGL)=39.662 | | E(DIHE)=3.531 E(IMPR)=11.029 E(VDW )=17.966 E(ELEC)=91.377 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=3.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14918.349 E(kin)=3078.177 temperature=173.734 | | Etotal =-17996.526 grad(E)=21.283 E(BOND)=1470.042 E(ANGL)=931.332 | | E(DIHE)=2865.109 E(IMPR)=210.780 E(VDW )=1345.980 E(ELEC)=-24898.541 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=69.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14863.058 E(kin)=3114.153 temperature=175.764 | | Etotal =-17977.211 grad(E)=21.094 E(BOND)=1424.487 E(ANGL)=930.583 | | E(DIHE)=2865.062 E(IMPR)=201.856 E(VDW )=1341.869 E(ELEC)=-24819.055 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=67.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.050 E(kin)=14.255 temperature=0.805 | | Etotal =32.034 grad(E)=0.148 E(BOND)=20.504 E(ANGL)=18.324 | | E(DIHE)=6.172 E(IMPR)=7.065 E(VDW )=32.082 E(ELEC)=60.432 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14732.695 E(kin)=3139.358 temperature=177.187 | | Etotal =-17872.054 grad(E)=21.308 E(BOND)=1433.699 E(ANGL)=947.782 | | E(DIHE)=2865.580 E(IMPR)=208.836 E(VDW )=1314.157 E(ELEC)=-24721.460 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=69.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.897 E(kin)=39.446 temperature=2.226 | | Etotal =151.403 grad(E)=0.350 E(BOND)=25.752 E(ANGL)=35.358 | | E(DIHE)=5.055 E(IMPR)=11.597 E(VDW )=38.000 E(ELEC)=124.602 | | E(HARM)=0.000 E(CDIH)=1.884 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 755201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14901.164 E(kin)=3120.259 temperature=176.109 | | Etotal =-18021.423 grad(E)=21.068 E(BOND)=1403.260 E(ANGL)=917.530 | | E(DIHE)=2866.394 E(IMPR)=205.371 E(VDW )=1370.826 E(ELEC)=-24867.525 | | E(HARM)=0.000 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=72.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14911.343 E(kin)=3098.954 temperature=174.906 | | Etotal =-18010.297 grad(E)=21.030 E(BOND)=1414.027 E(ANGL)=924.268 | | E(DIHE)=2865.430 E(IMPR)=206.855 E(VDW )=1327.878 E(ELEC)=-24828.079 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=70.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.514 E(kin)=20.304 temperature=1.146 | | Etotal =21.952 grad(E)=0.175 E(BOND)=26.610 E(ANGL)=16.256 | | E(DIHE)=5.442 E(IMPR)=7.584 E(VDW )=16.153 E(ELEC)=30.978 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=1.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14792.245 E(kin)=3125.890 temperature=176.427 | | Etotal =-17918.135 grad(E)=21.215 E(BOND)=1427.142 E(ANGL)=939.944 | | E(DIHE)=2865.530 E(IMPR)=208.176 E(VDW )=1318.730 E(ELEC)=-24757.000 | | E(HARM)=0.000 E(CDIH)=9.675 E(NCS )=0.000 E(NOE )=69.668 | | 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)=169.445 E(kin)=39.211 temperature=2.213 | | Etotal =140.319 grad(E)=0.331 E(BOND)=27.643 E(ANGL)=32.317 | | E(DIHE)=5.187 E(IMPR)=10.474 E(VDW )=33.038 E(ELEC)=114.876 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=3.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14983.249 E(kin)=3121.754 temperature=176.193 | | Etotal =-18105.003 grad(E)=20.678 E(BOND)=1392.897 E(ANGL)=898.199 | | E(DIHE)=2860.070 E(IMPR)=210.518 E(VDW )=1444.198 E(ELEC)=-24988.634 | | E(HARM)=0.000 E(CDIH)=11.948 E(NCS )=0.000 E(NOE )=65.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14948.093 E(kin)=3110.509 temperature=175.558 | | Etotal =-18058.603 grad(E)=20.953 E(BOND)=1409.751 E(ANGL)=914.673 | | E(DIHE)=2863.294 E(IMPR)=204.631 E(VDW )=1407.100 E(ELEC)=-24934.267 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=67.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.160 E(kin)=21.162 temperature=1.194 | | Etotal =30.051 grad(E)=0.146 E(BOND)=28.589 E(ANGL)=16.975 | | E(DIHE)=3.416 E(IMPR)=8.222 E(VDW )=18.552 E(ELEC)=53.834 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=3.364 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14831.207 E(kin)=3122.045 temperature=176.210 | | Etotal =-17953.252 grad(E)=21.150 E(BOND)=1422.794 E(ANGL)=933.626 | | E(DIHE)=2864.971 E(IMPR)=207.289 E(VDW )=1340.823 E(ELEC)=-24801.316 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=69.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.007 E(kin)=36.186 temperature=2.042 | | Etotal =136.720 grad(E)=0.316 E(BOND)=28.882 E(ANGL)=31.226 | | E(DIHE)=4.902 E(IMPR)=10.077 E(VDW )=48.671 E(ELEC)=128.506 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.00057 0.00295 -0.02931 ang. mom. [amu A/ps] :-257704.90483 95606.88256-111220.88904 kin. ener. [Kcal/mol] : 0.30839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-15405.437 E(kin)=2670.016 temperature=150.697 | | Etotal =-18075.454 grad(E)=20.802 E(BOND)=1382.000 E(ANGL)=929.875 | | E(DIHE)=2860.070 E(IMPR)=219.289 E(VDW )=1444.198 E(ELEC)=-24988.634 | | E(HARM)=0.000 E(CDIH)=11.948 E(NCS )=0.000 E(NOE )=65.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15814.909 E(kin)=2683.486 temperature=151.457 | | Etotal =-18498.394 grad(E)=19.542 E(BOND)=1314.868 E(ANGL)=809.035 | | E(DIHE)=2852.170 E(IMPR)=181.201 E(VDW )=1454.165 E(ELEC)=-25190.532 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=73.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15673.860 E(kin)=2707.536 temperature=152.814 | | Etotal =-18381.396 grad(E)=19.907 E(BOND)=1346.441 E(ANGL)=844.409 | | E(DIHE)=2858.429 E(IMPR)=190.392 E(VDW )=1419.602 E(ELEC)=-25118.753 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=68.741 | | 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 50 steps ----------------------- | E(kin)+E(total)=126.209 E(kin)=34.652 temperature=1.956 | | Etotal =101.459 grad(E)=0.278 E(BOND)=32.190 E(ANGL)=36.759 | | E(DIHE)=2.871 E(IMPR)=8.634 E(VDW )=25.964 E(ELEC)=75.092 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=2.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15918.478 E(kin)=2676.384 temperature=151.056 | | Etotal =-18594.861 grad(E)=19.282 E(BOND)=1312.561 E(ANGL)=817.890 | | E(DIHE)=2856.344 E(IMPR)=176.070 E(VDW )=1415.030 E(ELEC)=-25250.615 | | E(HARM)=0.000 E(CDIH)=11.665 E(NCS )=0.000 E(NOE )=66.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15868.130 E(kin)=2669.901 temperature=150.690 | | Etotal =-18538.030 grad(E)=19.558 E(BOND)=1317.535 E(ANGL)=826.388 | | E(DIHE)=2860.324 E(IMPR)=182.925 E(VDW )=1416.918 E(ELEC)=-25219.749 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=69.257 | | 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)=34.657 E(kin)=15.761 temperature=0.890 | | Etotal =37.473 grad(E)=0.161 E(BOND)=28.138 E(ANGL)=19.674 | | E(DIHE)=4.041 E(IMPR)=4.318 E(VDW )=17.501 E(ELEC)=32.883 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15770.995 E(kin)=2688.718 temperature=151.752 | | Etotal =-18459.713 grad(E)=19.732 E(BOND)=1331.988 E(ANGL)=835.399 | | E(DIHE)=2859.377 E(IMPR)=186.659 E(VDW )=1418.260 E(ELEC)=-25169.251 | | E(HARM)=0.000 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=68.999 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.164 E(kin)=32.843 temperature=1.854 | | Etotal =109.466 grad(E)=0.287 E(BOND)=33.509 E(ANGL)=30.827 | | E(DIHE)=3.631 E(IMPR)=7.780 E(VDW )=22.181 E(ELEC)=76.877 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=3.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15950.674 E(kin)=2678.232 temperature=151.161 | | Etotal =-18628.906 grad(E)=19.238 E(BOND)=1344.407 E(ANGL)=816.197 | | E(DIHE)=2859.240 E(IMPR)=165.935 E(VDW )=1444.647 E(ELEC)=-25341.783 | | E(HARM)=0.000 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=73.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15926.162 E(kin)=2661.759 temperature=150.231 | | Etotal =-18587.921 grad(E)=19.431 E(BOND)=1313.682 E(ANGL)=819.363 | | E(DIHE)=2861.150 E(IMPR)=178.257 E(VDW )=1469.844 E(ELEC)=-25305.893 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=67.918 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.859 E(kin)=16.745 temperature=0.945 | | Etotal =21.002 grad(E)=0.187 E(BOND)=24.844 E(ANGL)=14.748 | | E(DIHE)=4.338 E(IMPR)=6.169 E(VDW )=21.167 E(ELEC)=36.405 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15822.717 E(kin)=2679.732 temperature=151.245 | | Etotal =-18502.449 grad(E)=19.632 E(BOND)=1325.886 E(ANGL)=830.053 | | E(DIHE)=2859.968 E(IMPR)=183.858 E(VDW )=1435.455 E(ELEC)=-25214.798 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=68.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.844 E(kin)=31.210 temperature=1.762 | | Etotal =108.574 grad(E)=0.294 E(BOND)=32.074 E(ANGL)=27.626 | | E(DIHE)=3.970 E(IMPR)=8.290 E(VDW )=32.691 E(ELEC)=92.363 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=3.399 | | 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 762872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15959.563 E(kin)=2662.461 temperature=150.270 | | Etotal =-18622.023 grad(E)=19.260 E(BOND)=1320.334 E(ANGL)=858.402 | | E(DIHE)=2855.292 E(IMPR)=178.131 E(VDW )=1477.164 E(ELEC)=-25380.720 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=62.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15970.216 E(kin)=2658.549 temperature=150.050 | | Etotal =-18628.765 grad(E)=19.332 E(BOND)=1315.127 E(ANGL)=821.927 | | E(DIHE)=2858.829 E(IMPR)=178.323 E(VDW )=1452.042 E(ELEC)=-25330.748 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=67.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.342 E(kin)=15.145 temperature=0.855 | | Etotal =16.536 grad(E)=0.161 E(BOND)=24.083 E(ANGL)=19.450 | | E(DIHE)=3.997 E(IMPR)=6.877 E(VDW )=10.758 E(ELEC)=31.094 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=2.918 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15859.592 E(kin)=2674.436 temperature=150.946 | | Etotal =-18534.028 grad(E)=19.557 E(BOND)=1323.196 E(ANGL)=828.022 | | E(DIHE)=2859.683 E(IMPR)=182.474 E(VDW )=1439.602 E(ELEC)=-25243.786 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=68.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.913 E(kin)=29.530 temperature=1.667 | | Etotal =109.093 grad(E)=0.297 E(BOND)=30.631 E(ANGL)=26.064 | | E(DIHE)=4.007 E(IMPR)=8.314 E(VDW )=29.699 E(ELEC)=95.712 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.00388 -0.00158 -0.02016 ang. mom. [amu A/ps] :-138206.23968 124610.27742 180851.00181 kin. ener. [Kcal/mol] : 0.15065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-16374.256 E(kin)=2211.470 temperature=124.816 | | Etotal =-18585.726 grad(E)=19.442 E(BOND)=1320.334 E(ANGL)=889.380 | | E(DIHE)=2855.292 E(IMPR)=183.451 E(VDW )=1477.164 E(ELEC)=-25380.720 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=62.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16847.753 E(kin)=2260.358 temperature=127.576 | | Etotal =-19108.111 grad(E)=17.875 E(BOND)=1219.608 E(ANGL)=728.112 | | E(DIHE)=2862.572 E(IMPR)=149.547 E(VDW )=1536.344 E(ELEC)=-25691.329 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=79.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16669.584 E(kin)=2273.227 temperature=128.302 | | Etotal =-18942.810 grad(E)=18.410 E(BOND)=1239.460 E(ANGL)=769.759 | | E(DIHE)=2860.454 E(IMPR)=168.189 E(VDW )=1486.502 E(ELEC)=-25538.591 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=63.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.568 E(kin)=33.063 temperature=1.866 | | Etotal =126.767 grad(E)=0.356 E(BOND)=33.316 E(ANGL)=32.039 | | E(DIHE)=3.130 E(IMPR)=7.757 E(VDW )=26.224 E(ELEC)=94.936 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16971.913 E(kin)=2216.693 temperature=125.111 | | Etotal =-19188.607 grad(E)=17.767 E(BOND)=1220.388 E(ANGL)=693.646 | | E(DIHE)=2859.847 E(IMPR)=170.442 E(VDW )=1581.505 E(ELEC)=-25785.716 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=64.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16921.797 E(kin)=2228.943 temperature=125.803 | | Etotal =-19150.740 grad(E)=17.935 E(BOND)=1214.657 E(ANGL)=728.321 | | E(DIHE)=2858.756 E(IMPR)=165.551 E(VDW )=1554.358 E(ELEC)=-25751.995 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=71.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.402 E(kin)=18.785 temperature=1.060 | | Etotal =40.188 grad(E)=0.259 E(BOND)=30.623 E(ANGL)=17.762 | | E(DIHE)=3.606 E(IMPR)=8.285 E(VDW )=18.436 E(ELEC)=44.135 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=6.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16795.690 E(kin)=2251.085 temperature=127.052 | | Etotal =-19046.775 grad(E)=18.172 E(BOND)=1227.058 E(ANGL)=749.040 | | E(DIHE)=2859.605 E(IMPR)=166.870 E(VDW )=1520.430 E(ELEC)=-25645.293 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=67.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.927 E(kin)=34.832 temperature=1.966 | | Etotal =140.183 grad(E)=0.392 E(BOND)=34.317 E(ANGL)=33.170 | | E(DIHE)=3.481 E(IMPR)=8.133 E(VDW )=40.803 E(ELEC)=129.868 | | E(HARM)=0.000 E(CDIH)=1.790 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 767161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16994.666 E(kin)=2210.301 temperature=124.750 | | Etotal =-19204.967 grad(E)=17.699 E(BOND)=1215.724 E(ANGL)=719.168 | | E(DIHE)=2838.932 E(IMPR)=158.854 E(VDW )=1524.245 E(ELEC)=-25744.500 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=73.640 | | 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)=-16971.896 E(kin)=2217.294 temperature=125.145 | | Etotal =-19189.189 grad(E)=17.819 E(BOND)=1202.643 E(ANGL)=724.932 | | E(DIHE)=2855.343 E(IMPR)=160.317 E(VDW )=1551.053 E(ELEC)=-25761.323 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=70.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.124 E(kin)=15.505 temperature=0.875 | | Etotal =22.733 grad(E)=0.151 E(BOND)=25.687 E(ANGL)=16.567 | | E(DIHE)=6.358 E(IMPR)=6.879 E(VDW )=20.044 E(ELEC)=29.570 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16854.425 E(kin)=2239.821 temperature=126.416 | | Etotal =-19094.247 grad(E)=18.055 E(BOND)=1218.920 E(ANGL)=741.004 | | E(DIHE)=2858.184 E(IMPR)=164.686 E(VDW )=1530.638 E(ELEC)=-25683.970 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=68.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.883 E(kin)=33.804 temperature=1.908 | | Etotal =133.342 grad(E)=0.371 E(BOND)=33.727 E(ANGL)=30.889 | | E(DIHE)=5.059 E(IMPR)=8.332 E(VDW )=38.108 E(ELEC)=120.528 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=6.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16982.126 E(kin)=2245.621 temperature=126.744 | | Etotal =-19227.747 grad(E)=17.558 E(BOND)=1227.285 E(ANGL)=718.232 | | E(DIHE)=2862.891 E(IMPR)=169.521 E(VDW )=1538.839 E(ELEC)=-25816.622 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=63.758 | | 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)=-16979.859 E(kin)=2213.913 temperature=124.954 | | Etotal =-19193.772 grad(E)=17.798 E(BOND)=1208.654 E(ANGL)=734.135 | | E(DIHE)=2851.197 E(IMPR)=164.702 E(VDW )=1549.796 E(ELEC)=-25779.733 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=70.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.669 E(kin)=11.794 temperature=0.666 | | Etotal =13.129 grad(E)=0.130 E(BOND)=22.423 E(ANGL)=11.971 | | E(DIHE)=6.671 E(IMPR)=5.729 E(VDW )=17.575 E(ELEC)=29.613 | | E(HARM)=0.000 E(CDIH)=1.388 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16885.784 E(kin)=2233.344 temperature=126.051 | | Etotal =-19119.128 grad(E)=17.990 E(BOND)=1216.353 E(ANGL)=739.287 | | E(DIHE)=2856.437 E(IMPR)=164.690 E(VDW )=1535.427 E(ELEC)=-25707.911 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=68.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.784 E(kin)=31.901 temperature=1.801 | | Etotal =123.432 grad(E)=0.346 E(BOND)=31.601 E(ANGL)=27.573 | | E(DIHE)=6.283 E(IMPR)=7.763 E(VDW )=35.146 E(ELEC)=113.287 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.00732 0.02119 -0.01765 ang. mom. [amu A/ps] : -72906.91973 13990.55577 108416.43355 kin. ener. [Kcal/mol] : 0.28907 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-17406.630 E(kin)=1797.324 temperature=101.442 | | Etotal =-19203.954 grad(E)=17.666 E(BOND)=1227.285 E(ANGL)=742.025 | | E(DIHE)=2862.891 E(IMPR)=169.521 E(VDW )=1538.839 E(ELEC)=-25816.622 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=63.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17892.261 E(kin)=1811.437 temperature=102.238 | | Etotal =-19703.698 grad(E)=15.895 E(BOND)=1143.963 E(ANGL)=626.681 | | E(DIHE)=2843.404 E(IMPR)=140.635 E(VDW )=1554.820 E(ELEC)=-26090.593 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=70.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17705.552 E(kin)=1831.098 temperature=103.348 | | Etotal =-19536.651 grad(E)=16.415 E(BOND)=1130.223 E(ANGL)=662.046 | | E(DIHE)=2852.811 E(IMPR)=150.462 E(VDW )=1545.015 E(ELEC)=-25952.516 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=68.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.678 E(kin)=28.661 temperature=1.618 | | Etotal =125.680 grad(E)=0.360 E(BOND)=29.878 E(ANGL)=29.886 | | E(DIHE)=7.474 E(IMPR)=8.456 E(VDW )=11.672 E(ELEC)=86.402 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=3.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17952.594 E(kin)=1790.336 temperature=101.047 | | Etotal =-19742.931 grad(E)=15.730 E(BOND)=1141.211 E(ANGL)=614.498 | | E(DIHE)=2851.397 E(IMPR)=146.462 E(VDW )=1663.928 E(ELEC)=-26228.597 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=60.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17929.405 E(kin)=1778.433 temperature=100.376 | | Etotal =-19707.839 grad(E)=15.939 E(BOND)=1108.964 E(ANGL)=628.772 | | E(DIHE)=2845.122 E(IMPR)=144.060 E(VDW )=1645.911 E(ELEC)=-26156.536 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=68.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.909 E(kin)=13.748 temperature=0.776 | | Etotal =17.952 grad(E)=0.197 E(BOND)=25.576 E(ANGL)=15.004 | | E(DIHE)=4.069 E(IMPR)=5.679 E(VDW )=43.324 E(ELEC)=55.941 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17817.479 E(kin)=1804.766 temperature=101.862 | | Etotal =-19622.245 grad(E)=16.177 E(BOND)=1119.594 E(ANGL)=645.409 | | E(DIHE)=2848.966 E(IMPR)=147.261 E(VDW )=1595.463 E(ELEC)=-26054.526 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=68.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.347 E(kin)=34.621 temperature=1.954 | | Etotal =124.037 grad(E)=0.375 E(BOND)=29.772 E(ANGL)=28.912 | | E(DIHE)=7.141 E(IMPR)=7.882 E(VDW )=59.595 E(ELEC)=125.313 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=3.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17980.768 E(kin)=1800.564 temperature=101.625 | | Etotal =-19781.332 grad(E)=15.647 E(BOND)=1122.544 E(ANGL)=599.028 | | E(DIHE)=2843.923 E(IMPR)=137.518 E(VDW )=1703.664 E(ELEC)=-26265.900 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=70.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17972.307 E(kin)=1775.472 temperature=100.208 | | Etotal =-19747.779 grad(E)=15.851 E(BOND)=1111.416 E(ANGL)=622.679 | | E(DIHE)=2848.793 E(IMPR)=139.351 E(VDW )=1664.321 E(ELEC)=-26205.680 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=64.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.664 E(kin)=14.813 temperature=0.836 | | Etotal =17.651 grad(E)=0.214 E(BOND)=23.770 E(ANGL)=13.239 | | E(DIHE)=2.682 E(IMPR)=4.107 E(VDW )=16.068 E(ELEC)=30.406 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17869.088 E(kin)=1795.001 temperature=101.311 | | Etotal =-19664.089 grad(E)=16.068 E(BOND)=1116.868 E(ANGL)=637.832 | | E(DIHE)=2848.908 E(IMPR)=144.625 E(VDW )=1618.416 E(ELEC)=-26104.911 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=67.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.058 E(kin)=32.603 temperature=1.840 | | Etotal =117.740 grad(E)=0.365 E(BOND)=28.180 E(ANGL)=27.028 | | E(DIHE)=6.033 E(IMPR)=7.807 E(VDW )=59.223 E(ELEC)=125.914 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=3.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18001.886 E(kin)=1763.221 temperature=99.517 | | Etotal =-19765.108 grad(E)=15.837 E(BOND)=1137.237 E(ANGL)=653.422 | | E(DIHE)=2837.110 E(IMPR)=137.389 E(VDW )=1666.240 E(ELEC)=-26267.057 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=65.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18000.817 E(kin)=1773.707 temperature=100.109 | | Etotal =-19774.524 grad(E)=15.792 E(BOND)=1109.928 E(ANGL)=625.912 | | E(DIHE)=2841.843 E(IMPR)=135.939 E(VDW )=1705.798 E(ELEC)=-26266.795 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=66.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.240 E(kin)=11.041 temperature=0.623 | | Etotal =10.716 grad(E)=0.125 E(BOND)=25.413 E(ANGL)=16.291 | | E(DIHE)=2.635 E(IMPR)=4.158 E(VDW )=17.499 E(ELEC)=25.546 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=2.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17902.020 E(kin)=1789.678 temperature=101.010 | | Etotal =-19691.698 grad(E)=15.999 E(BOND)=1115.133 E(ANGL)=634.852 | | E(DIHE)=2847.142 E(IMPR)=142.453 E(VDW )=1640.261 E(ELEC)=-26145.382 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=66.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.002 E(kin)=30.211 temperature=1.705 | | Etotal =112.749 grad(E)=0.343 E(BOND)=27.678 E(ANGL)=25.316 | | E(DIHE)=6.196 E(IMPR)=8.011 E(VDW )=64.334 E(ELEC)=130.260 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=3.547 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.01361 -0.02174 0.01532 ang. mom. [amu A/ps] :-109718.80019 55281.93518 25179.01196 kin. ener. [Kcal/mol] : 0.31706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-18422.107 E(kin)=1343.001 temperature=75.800 | | Etotal =-19765.108 grad(E)=15.837 E(BOND)=1137.237 E(ANGL)=653.422 | | E(DIHE)=2837.110 E(IMPR)=137.389 E(VDW )=1666.240 E(ELEC)=-26267.057 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=65.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18900.580 E(kin)=1348.679 temperature=76.120 | | Etotal =-20249.259 grad(E)=14.043 E(BOND)=1030.531 E(ANGL)=531.248 | | E(DIHE)=2847.121 E(IMPR)=124.838 E(VDW )=1699.720 E(ELEC)=-26554.135 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=65.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18725.658 E(kin)=1387.132 temperature=78.290 | | Etotal =-20112.790 grad(E)=14.369 E(BOND)=1033.875 E(ANGL)=558.914 | | E(DIHE)=2845.702 E(IMPR)=125.103 E(VDW )=1662.858 E(ELEC)=-26409.888 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=64.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.979 E(kin)=33.408 temperature=1.886 | | Etotal =123.939 grad(E)=0.429 E(BOND)=31.601 E(ANGL)=30.554 | | E(DIHE)=3.180 E(IMPR)=4.362 E(VDW )=14.505 E(ELEC)=93.733 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=2.940 | | 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 775454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18989.120 E(kin)=1337.184 temperature=75.471 | | Etotal =-20326.305 grad(E)=13.684 E(BOND)=1033.673 E(ANGL)=522.343 | | E(DIHE)=2844.242 E(IMPR)=125.098 E(VDW )=1781.515 E(ELEC)=-26705.668 | | E(HARM)=0.000 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=63.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18953.387 E(kin)=1339.192 temperature=75.585 | | Etotal =-20292.579 grad(E)=13.802 E(BOND)=1015.848 E(ANGL)=528.698 | | E(DIHE)=2848.938 E(IMPR)=119.554 E(VDW )=1749.812 E(ELEC)=-26624.277 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=62.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.636 E(kin)=14.135 temperature=0.798 | | Etotal =22.654 grad(E)=0.182 E(BOND)=26.703 E(ANGL)=10.139 | | E(DIHE)=1.958 E(IMPR)=3.056 E(VDW )=26.203 E(ELEC)=53.152 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18839.523 E(kin)=1363.162 temperature=76.937 | | Etotal =-20202.684 grad(E)=14.086 E(BOND)=1024.862 E(ANGL)=543.806 | | E(DIHE)=2847.320 E(IMPR)=122.329 E(VDW )=1706.335 E(ELEC)=-26517.082 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=63.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.874 E(kin)=35.107 temperature=1.981 | | Etotal =126.563 grad(E)=0.435 E(BOND)=30.612 E(ANGL)=27.321 | | E(DIHE)=3.097 E(IMPR)=4.677 E(VDW )=48.361 E(ELEC)=131.515 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18971.250 E(kin)=1340.319 temperature=75.648 | | Etotal =-20311.568 grad(E)=13.502 E(BOND)=1022.303 E(ANGL)=531.921 | | E(DIHE)=2846.207 E(IMPR)=123.012 E(VDW )=1695.324 E(ELEC)=-26604.014 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=66.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18982.379 E(kin)=1326.395 temperature=74.862 | | Etotal =-20308.774 grad(E)=13.734 E(BOND)=1008.504 E(ANGL)=531.038 | | E(DIHE)=2841.904 E(IMPR)=121.738 E(VDW )=1744.777 E(ELEC)=-26630.865 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=66.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.720 E(kin)=11.871 temperature=0.670 | | Etotal =13.587 grad(E)=0.172 E(BOND)=25.801 E(ANGL)=12.411 | | E(DIHE)=2.501 E(IMPR)=3.765 E(VDW )=31.213 E(ELEC)=35.455 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=2.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18887.141 E(kin)=1350.906 temperature=76.246 | | Etotal =-20238.048 grad(E)=13.968 E(BOND)=1019.409 E(ANGL)=539.550 | | E(DIHE)=2845.515 E(IMPR)=122.132 E(VDW )=1719.149 E(ELEC)=-26555.010 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=64.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.041 E(kin)=34.192 temperature=1.930 | | Etotal =115.071 grad(E)=0.404 E(BOND)=30.101 E(ANGL)=24.191 | | E(DIHE)=3.873 E(IMPR)=4.403 E(VDW )=47.036 E(ELEC)=121.765 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=3.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18944.106 E(kin)=1317.647 temperature=74.369 | | Etotal =-20261.753 grad(E)=14.064 E(BOND)=1028.564 E(ANGL)=558.543 | | E(DIHE)=2846.198 E(IMPR)=123.217 E(VDW )=1734.342 E(ELEC)=-26620.974 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=61.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18963.988 E(kin)=1325.581 temperature=74.816 | | Etotal =-20289.569 grad(E)=13.775 E(BOND)=1010.587 E(ANGL)=535.447 | | E(DIHE)=2851.535 E(IMPR)=122.817 E(VDW )=1715.132 E(ELEC)=-26596.459 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=65.176 | | 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)=7.359 E(kin)=10.712 temperature=0.605 | | Etotal =14.272 grad(E)=0.155 E(BOND)=26.119 E(ANGL)=10.853 | | E(DIHE)=3.085 E(IMPR)=4.247 E(VDW )=18.927 E(ELEC)=30.230 | | E(HARM)=0.000 E(CDIH)=1.101 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18906.353 E(kin)=1344.575 temperature=75.888 | | Etotal =-20250.928 grad(E)=13.920 E(BOND)=1017.204 E(ANGL)=538.524 | | E(DIHE)=2847.020 E(IMPR)=122.303 E(VDW )=1718.145 E(ELEC)=-26565.372 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=64.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.158 E(kin)=32.027 temperature=1.808 | | Etotal =102.370 grad(E)=0.368 E(BOND)=29.406 E(ANGL)=21.714 | | E(DIHE)=4.519 E(IMPR)=4.375 E(VDW )=41.855 E(ELEC)=108.031 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=3.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : -0.00553 0.00080 -0.03234 ang. mom. [amu A/ps] : -97984.68180 71135.23239 -25706.48792 kin. ener. [Kcal/mol] : 0.38254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-19375.366 E(kin)=886.387 temperature=50.028 | | Etotal =-20261.753 grad(E)=14.064 E(BOND)=1028.564 E(ANGL)=558.543 | | E(DIHE)=2846.198 E(IMPR)=123.217 E(VDW )=1734.342 E(ELEC)=-26620.974 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=61.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19869.660 E(kin)=903.388 temperature=50.988 | | Etotal =-20773.047 grad(E)=11.399 E(BOND)=929.431 E(ANGL)=449.021 | | E(DIHE)=2832.994 E(IMPR)=102.440 E(VDW )=1753.642 E(ELEC)=-26913.602 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=67.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19684.278 E(kin)=946.047 temperature=53.395 | | Etotal =-20630.325 grad(E)=11.964 E(BOND)=931.039 E(ANGL)=462.874 | | E(DIHE)=2841.124 E(IMPR)=105.713 E(VDW )=1710.239 E(ELEC)=-26753.227 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=66.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.937 E(kin)=33.203 temperature=1.874 | | Etotal =128.863 grad(E)=0.590 E(BOND)=28.546 E(ANGL)=24.405 | | E(DIHE)=4.567 E(IMPR)=3.556 E(VDW )=15.586 E(ELEC)=79.983 | | E(HARM)=0.000 E(CDIH)=0.898 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 | ------------------------------------------------------------------------------- NBONDS: found 779560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19922.453 E(kin)=886.546 temperature=50.037 | | Etotal =-20808.999 grad(E)=11.070 E(BOND)=929.928 E(ANGL)=421.616 | | E(DIHE)=2841.498 E(IMPR)=105.416 E(VDW )=1863.741 E(ELEC)=-27037.858 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=60.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19904.833 E(kin)=891.581 temperature=50.321 | | Etotal =-20796.413 grad(E)=11.307 E(BOND)=913.898 E(ANGL)=435.856 | | E(DIHE)=2837.292 E(IMPR)=101.783 E(VDW )=1853.786 E(ELEC)=-27009.872 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=65.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.513 E(kin)=10.803 temperature=0.610 | | Etotal =15.236 grad(E)=0.221 E(BOND)=16.021 E(ANGL)=11.311 | | E(DIHE)=2.597 E(IMPR)=2.942 E(VDW )=37.658 E(ELEC)=43.357 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19794.556 E(kin)=918.814 temperature=51.858 | | Etotal =-20713.369 grad(E)=11.635 E(BOND)=922.469 E(ANGL)=449.365 | | E(DIHE)=2839.208 E(IMPR)=103.748 E(VDW )=1782.012 E(ELEC)=-26881.549 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=65.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.794 E(kin)=36.759 temperature=2.075 | | Etotal =123.755 grad(E)=0.554 E(BOND)=24.683 E(ANGL)=23.329 | | E(DIHE)=4.180 E(IMPR)=3.809 E(VDW )=77.343 E(ELEC)=143.545 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19928.047 E(kin)=892.495 temperature=50.373 | | Etotal =-20820.541 grad(E)=11.171 E(BOND)=919.643 E(ANGL)=418.084 | | E(DIHE)=2843.280 E(IMPR)=100.977 E(VDW )=1840.894 E(ELEC)=-27012.931 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=64.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19929.828 E(kin)=886.981 temperature=50.062 | | Etotal =-20816.809 grad(E)=11.218 E(BOND)=908.854 E(ANGL)=431.762 | | E(DIHE)=2842.893 E(IMPR)=98.739 E(VDW )=1848.387 E(ELEC)=-27016.029 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=63.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.451 E(kin)=7.735 temperature=0.437 | | Etotal =7.960 grad(E)=0.132 E(BOND)=16.688 E(ANGL)=7.354 | | E(DIHE)=2.492 E(IMPR)=2.460 E(VDW )=6.474 E(ELEC)=14.887 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19839.646 E(kin)=908.203 temperature=51.259 | | Etotal =-20747.849 grad(E)=11.496 E(BOND)=917.930 E(ANGL)=443.497 | | E(DIHE)=2840.436 E(IMPR)=102.078 E(VDW )=1804.137 E(ELEC)=-26926.376 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=65.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.588 E(kin)=33.852 temperature=1.911 | | Etotal =112.290 grad(E)=0.499 E(BOND)=23.241 E(ANGL)=21.207 | | E(DIHE)=4.091 E(IMPR)=4.156 E(VDW )=70.576 E(ELEC)=133.527 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19901.126 E(kin)=874.788 temperature=49.373 | | Etotal =-20775.914 grad(E)=11.455 E(BOND)=932.837 E(ANGL)=453.736 | | E(DIHE)=2837.555 E(IMPR)=104.145 E(VDW )=1823.954 E(ELEC)=-26992.462 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=59.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19920.409 E(kin)=882.377 temperature=49.802 | | Etotal =-20802.785 grad(E)=11.242 E(BOND)=908.294 E(ANGL)=434.508 | | E(DIHE)=2843.054 E(IMPR)=99.674 E(VDW )=1816.439 E(ELEC)=-26971.080 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=60.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.290 E(kin)=5.312 temperature=0.300 | | Etotal =11.544 grad(E)=0.104 E(BOND)=17.149 E(ANGL)=9.882 | | E(DIHE)=2.606 E(IMPR)=2.633 E(VDW )=10.039 E(ELEC)=19.435 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19859.837 E(kin)=901.746 temperature=50.895 | | Etotal =-20761.583 grad(E)=11.433 E(BOND)=915.521 E(ANGL)=441.250 | | E(DIHE)=2841.091 E(IMPR)=101.477 E(VDW )=1807.212 E(ELEC)=-26937.552 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=63.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.576 E(kin)=31.489 temperature=1.777 | | Etotal =100.279 grad(E)=0.449 E(BOND)=22.272 E(ANGL)=19.413 | | E(DIHE)=3.941 E(IMPR)=3.971 E(VDW )=61.557 E(ELEC)=117.649 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=3.530 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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 5944 SELRPN: 979 atoms have been selected out of 5944 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 5944 SELRPN: 979 atoms have been selected out of 5944 SELRPN: 979 atoms have been selected out of 5944 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 SELRPN: 5944 atoms have been selected out of 5944 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 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 SELRPN: 10 atoms have been selected out of 5944 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 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 SELRPN: 7 atoms have been selected out of 5944 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 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 SELRPN: 12 atoms have been selected out of 5944 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 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 SELRPN: 5 atoms have been selected out of 5944 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 119 atoms have been selected out of 5944 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 SELRPN: 124 atoms have been selected out of 5944 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5944 atoms have been selected out of 5944 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= 17832 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 velocity [A/ps] : 0.01177 0.00964 -0.00647 ang. mom. [amu A/ps] : 39948.28021 16357.38947 14430.88564 kin. ener. [Kcal/mol] : 0.09714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 31.25480 22.33778 -33.22608 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)=-20332.995 E(kin)=442.919 temperature=24.999 | | Etotal =-20775.914 grad(E)=11.455 E(BOND)=932.837 E(ANGL)=453.736 | | E(DIHE)=2837.555 E(IMPR)=104.145 E(VDW )=1823.954 E(ELEC)=-26992.462 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=59.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20812.887 E(kin)=455.727 temperature=25.721 | | Etotal =-21268.614 grad(E)=8.053 E(BOND)=817.868 E(ANGL)=333.196 | | E(DIHE)=2837.977 E(IMPR)=79.221 E(VDW )=1876.631 E(ELEC)=-27281.122 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=62.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20642.913 E(kin)=501.412 temperature=28.300 | | Etotal =-21144.325 grad(E)=8.624 E(BOND)=818.331 E(ANGL)=359.403 | | E(DIHE)=2840.206 E(IMPR)=83.556 E(VDW )=1818.040 E(ELEC)=-27128.613 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=60.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.837 E(kin)=34.732 temperature=1.960 | | Etotal =117.777 grad(E)=0.742 E(BOND)=23.874 E(ANGL)=27.317 | | E(DIHE)=3.048 E(IMPR)=3.842 E(VDW )=30.254 E(ELEC)=96.553 | | E(HARM)=0.000 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=2.064 | | 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 782735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20860.447 E(kin)=442.082 temperature=24.951 | | Etotal =-21302.528 grad(E)=7.655 E(BOND)=819.834 E(ANGL)=327.676 | | E(DIHE)=2835.608 E(IMPR)=78.942 E(VDW )=1949.037 E(ELEC)=-27377.650 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=58.832 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20842.827 E(kin)=448.230 temperature=25.298 | | Etotal =-21291.057 grad(E)=7.815 E(BOND)=802.502 E(ANGL)=336.473 | | E(DIHE)=2837.460 E(IMPR)=77.429 E(VDW )=1910.209 E(ELEC)=-27321.187 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=61.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.142 E(kin)=9.471 temperature=0.535 | | Etotal =14.441 grad(E)=0.277 E(BOND)=16.509 E(ANGL)=6.493 | | E(DIHE)=1.914 E(IMPR)=1.608 E(VDW )=23.649 E(ELEC)=35.086 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.583 | | 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)=-20742.870 E(kin)=474.821 temperature=26.799 | | Etotal =-21217.691 grad(E)=8.220 E(BOND)=810.417 E(ANGL)=347.938 | | E(DIHE)=2838.833 E(IMPR)=80.492 E(VDW )=1864.125 E(ELEC)=-27224.900 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=60.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.916 E(kin)=36.811 temperature=2.078 | | Etotal =111.456 grad(E)=0.691 E(BOND)=21.998 E(ANGL)=22.927 | | E(DIHE)=2.892 E(IMPR)=4.250 E(VDW )=53.489 E(ELEC)=120.615 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=1.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20861.015 E(kin)=453.081 temperature=25.572 | | Etotal =-21314.096 grad(E)=7.569 E(BOND)=810.485 E(ANGL)=337.427 | | E(DIHE)=2828.919 E(IMPR)=75.992 E(VDW )=1893.389 E(ELEC)=-27329.903 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=64.494 | | 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)=-20862.561 E(kin)=443.309 temperature=25.021 | | Etotal =-21305.870 grad(E)=7.738 E(BOND)=801.688 E(ANGL)=333.910 | | E(DIHE)=2833.975 E(IMPR)=77.599 E(VDW )=1947.618 E(ELEC)=-27366.890 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=61.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.713 E(kin)=6.532 temperature=0.369 | | Etotal =6.514 grad(E)=0.157 E(BOND)=16.141 E(ANGL)=5.490 | | E(DIHE)=2.033 E(IMPR)=1.422 E(VDW )=20.654 E(ELEC)=20.773 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=2.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20782.767 E(kin)=464.317 temperature=26.206 | | Etotal =-21247.084 grad(E)=8.059 E(BOND)=807.507 E(ANGL)=343.262 | | E(DIHE)=2837.214 E(IMPR)=79.528 E(VDW )=1891.956 E(ELEC)=-27272.230 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=61.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.355 E(kin)=33.739 temperature=1.904 | | Etotal =100.118 grad(E)=0.615 E(BOND)=20.649 E(ANGL)=20.105 | | E(DIHE)=3.492 E(IMPR)=3.817 E(VDW )=59.989 E(ELEC)=119.678 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20825.598 E(kin)=432.515 temperature=24.411 | | Etotal =-21258.114 grad(E)=8.049 E(BOND)=811.773 E(ANGL)=350.443 | | E(DIHE)=2836.131 E(IMPR)=80.927 E(VDW )=1846.220 E(ELEC)=-27247.124 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=58.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20849.507 E(kin)=438.302 temperature=24.738 | | Etotal =-21287.809 grad(E)=7.794 E(BOND)=798.065 E(ANGL)=337.718 | | E(DIHE)=2835.468 E(IMPR)=77.815 E(VDW )=1852.363 E(ELEC)=-27256.174 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=62.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.283 E(kin)=4.823 temperature=0.272 | | Etotal =14.938 grad(E)=0.090 E(BOND)=16.187 E(ANGL)=5.586 | | E(DIHE)=2.158 E(IMPR)=1.839 E(VDW )=17.308 E(ELEC)=26.777 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=1.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20799.452 E(kin)=457.813 temperature=25.839 | | Etotal =-21257.265 grad(E)=7.993 E(BOND)=805.147 E(ANGL)=341.876 | | E(DIHE)=2836.777 E(IMPR)=79.100 E(VDW )=1882.057 E(ELEC)=-27268.216 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=61.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.693 E(kin)=31.407 temperature=1.773 | | Etotal =88.795 grad(E)=0.547 E(BOND)=20.050 E(ANGL)=17.797 | | E(DIHE)=3.299 E(IMPR)=3.511 E(VDW )=55.388 E(ELEC)=104.736 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=2.037 | | 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] : 31.25480 22.33778 -33.22608 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= 17832 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21258.114 grad(E)=8.049 E(BOND)=811.773 E(ANGL)=350.443 | | E(DIHE)=2836.131 E(IMPR)=80.927 E(VDW )=1846.220 E(ELEC)=-27247.124 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=58.897 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21266.042 grad(E)=7.809 E(BOND)=807.944 E(ANGL)=347.058 | | E(DIHE)=2836.086 E(IMPR)=80.220 E(VDW )=1846.084 E(ELEC)=-27246.954 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=58.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21326.555 grad(E)=5.812 E(BOND)=777.648 E(ANGL)=321.560 | | E(DIHE)=2835.727 E(IMPR)=75.410 E(VDW )=1844.939 E(ELEC)=-27245.422 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=58.915 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.547 grad(E)=4.693 E(BOND)=734.007 E(ANGL)=297.170 | | E(DIHE)=2835.152 E(IMPR)=75.977 E(VDW )=1842.584 E(ELEC)=-27241.437 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=58.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21410.608 grad(E)=7.384 E(BOND)=709.334 E(ANGL)=289.635 | | E(DIHE)=2835.396 E(IMPR)=92.111 E(VDW )=1839.219 E(ELEC)=-27240.527 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=59.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21421.022 grad(E)=4.252 E(BOND)=715.908 E(ANGL)=291.636 | | E(DIHE)=2835.258 E(IMPR)=72.493 E(VDW )=1840.430 E(ELEC)=-27240.871 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=59.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21453.923 grad(E)=2.388 E(BOND)=701.724 E(ANGL)=282.386 | | E(DIHE)=2836.076 E(IMPR)=66.085 E(VDW )=1837.587 E(ELEC)=-27241.997 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=59.306 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21460.493 grad(E)=2.774 E(BOND)=699.542 E(ANGL)=279.106 | | E(DIHE)=2836.740 E(IMPR)=66.784 E(VDW )=1835.789 E(ELEC)=-27242.779 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=59.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21472.443 grad(E)=3.639 E(BOND)=696.773 E(ANGL)=275.126 | | E(DIHE)=2836.353 E(IMPR)=68.014 E(VDW )=1832.929 E(ELEC)=-27246.064 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=59.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21473.530 grad(E)=2.755 E(BOND)=696.817 E(ANGL)=275.621 | | E(DIHE)=2836.376 E(IMPR)=65.049 E(VDW )=1833.547 E(ELEC)=-27245.327 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=59.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21487.285 grad(E)=2.652 E(BOND)=693.929 E(ANGL)=272.074 | | E(DIHE)=2835.609 E(IMPR)=64.801 E(VDW )=1830.850 E(ELEC)=-27249.082 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=59.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21487.352 grad(E)=2.844 E(BOND)=693.915 E(ANGL)=271.927 | | E(DIHE)=2835.559 E(IMPR)=65.404 E(VDW )=1830.657 E(ELEC)=-27249.364 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=59.723 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.568 grad(E)=1.797 E(BOND)=691.912 E(ANGL)=267.805 | | E(DIHE)=2835.087 E(IMPR)=61.917 E(VDW )=1827.309 E(ELEC)=-27254.191 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=59.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21507.611 grad(E)=2.276 E(BOND)=692.977 E(ANGL)=267.102 | | E(DIHE)=2834.990 E(IMPR)=63.208 E(VDW )=1825.888 E(ELEC)=-27256.420 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=60.038 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21521.135 grad(E)=2.467 E(BOND)=690.913 E(ANGL)=263.158 | | E(DIHE)=2835.476 E(IMPR)=64.416 E(VDW )=1822.537 E(ELEC)=-27262.252 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=60.238 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21521.158 grad(E)=2.572 E(BOND)=690.982 E(ANGL)=263.084 | | E(DIHE)=2835.501 E(IMPR)=64.753 E(VDW )=1822.403 E(ELEC)=-27262.503 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=60.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21535.009 grad(E)=2.552 E(BOND)=691.903 E(ANGL)=260.337 | | E(DIHE)=2835.594 E(IMPR)=64.134 E(VDW )=1818.838 E(ELEC)=-27270.655 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=60.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21535.017 grad(E)=2.612 E(BOND)=691.996 E(ANGL)=260.314 | | E(DIHE)=2835.599 E(IMPR)=64.314 E(VDW )=1818.761 E(ELEC)=-27270.847 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=60.447 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21552.394 grad(E)=2.139 E(BOND)=692.474 E(ANGL)=258.392 | | E(DIHE)=2835.278 E(IMPR)=62.987 E(VDW )=1815.237 E(ELEC)=-27281.963 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=60.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21553.590 grad(E)=2.724 E(BOND)=693.946 E(ANGL)=258.806 | | E(DIHE)=2835.206 E(IMPR)=64.578 E(VDW )=1814.218 E(ELEC)=-27285.714 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=60.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21556.004 grad(E)=5.143 E(BOND)=699.443 E(ANGL)=260.463 | | E(DIHE)=2834.995 E(IMPR)=74.294 E(VDW )=1810.786 E(ELEC)=-27301.585 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=61.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21563.524 grad(E)=2.442 E(BOND)=695.451 E(ANGL)=258.963 | | E(DIHE)=2835.063 E(IMPR)=63.566 E(VDW )=1812.191 E(ELEC)=-27294.228 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=60.908 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.598 grad(E)=1.421 E(BOND)=696.017 E(ANGL)=257.594 | | E(DIHE)=2834.995 E(IMPR)=61.313 E(VDW )=1810.861 E(ELEC)=-27300.726 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=61.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.557 grad(E)=1.731 E(BOND)=698.209 E(ANGL)=257.541 | | E(DIHE)=2834.998 E(IMPR)=62.001 E(VDW )=1810.190 E(ELEC)=-27304.816 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=61.206 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.980 grad(E)=1.628 E(BOND)=697.779 E(ANGL)=255.658 | | E(DIHE)=2835.039 E(IMPR)=61.251 E(VDW )=1809.509 E(ELEC)=-27308.555 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=61.364 | | E(COUP)=0.000 E(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 =-21584.115 grad(E)=1.859 E(BOND)=697.979 E(ANGL)=255.525 | | E(DIHE)=2835.058 E(IMPR)=61.674 E(VDW )=1809.427 E(ELEC)=-27309.128 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=61.390 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21590.267 grad(E)=2.443 E(BOND)=696.713 E(ANGL)=254.265 | | E(DIHE)=2835.090 E(IMPR)=62.556 E(VDW )=1809.094 E(ELEC)=-27313.458 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=61.521 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21590.487 grad(E)=2.040 E(BOND)=696.708 E(ANGL)=254.346 | | E(DIHE)=2835.080 E(IMPR)=61.592 E(VDW )=1809.122 E(ELEC)=-27312.783 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=61.499 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.596 grad(E)=1.340 E(BOND)=694.575 E(ANGL)=253.772 | | E(DIHE)=2834.999 E(IMPR)=59.636 E(VDW )=1809.160 E(ELEC)=-27317.207 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=61.538 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21601.654 grad(E)=1.776 E(BOND)=694.364 E(ANGL)=254.336 | | E(DIHE)=2835.001 E(IMPR)=60.253 E(VDW )=1809.382 E(ELEC)=-27320.518 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=61.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.670 grad(E)=1.562 E(BOND)=691.975 E(ANGL)=254.360 | | E(DIHE)=2834.785 E(IMPR)=59.676 E(VDW )=1810.093 E(ELEC)=-27326.935 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=61.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.709 grad(E)=1.667 E(BOND)=692.008 E(ANGL)=254.462 | | E(DIHE)=2834.781 E(IMPR)=59.891 E(VDW )=1810.164 E(ELEC)=-27327.384 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=61.496 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.793 grad(E)=3.608 E(BOND)=692.050 E(ANGL)=254.376 | | E(DIHE)=2835.011 E(IMPR)=64.507 E(VDW )=1811.222 E(ELEC)=-27333.072 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=61.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-21614.715 grad(E)=1.615 E(BOND)=691.315 E(ANGL)=254.065 | | E(DIHE)=2834.883 E(IMPR)=59.412 E(VDW )=1810.633 E(ELEC)=-27330.248 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=61.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.510 grad(E)=1.129 E(BOND)=690.620 E(ANGL)=253.296 | | E(DIHE)=2834.983 E(IMPR)=58.354 E(VDW )=1811.058 E(ELEC)=-27332.879 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=61.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21619.897 grad(E)=1.431 E(BOND)=690.683 E(ANGL)=253.229 | | E(DIHE)=2835.038 E(IMPR)=58.759 E(VDW )=1811.249 E(ELEC)=-27333.864 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=61.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.737 grad(E)=1.187 E(BOND)=690.181 E(ANGL)=252.558 | | E(DIHE)=2834.619 E(IMPR)=58.584 E(VDW )=1811.888 E(ELEC)=-27338.229 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=60.760 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.117 grad(E)=1.794 E(BOND)=690.682 E(ANGL)=252.592 | | E(DIHE)=2834.340 E(IMPR)=59.956 E(VDW )=1812.492 E(ELEC)=-27341.599 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=60.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21632.837 grad(E)=1.886 E(BOND)=693.219 E(ANGL)=253.537 | | E(DIHE)=2833.939 E(IMPR)=60.607 E(VDW )=1814.127 E(ELEC)=-27352.177 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=60.055 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.096 grad(E)=1.531 E(BOND)=692.554 E(ANGL)=253.216 | | E(DIHE)=2834.002 E(IMPR)=59.696 E(VDW )=1813.808 E(ELEC)=-27350.364 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=60.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.055 grad(E)=1.067 E(BOND)=693.676 E(ANGL)=253.406 | | E(DIHE)=2833.706 E(IMPR)=59.235 E(VDW )=1814.961 E(ELEC)=-27357.877 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=59.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.983 grad(E)=1.435 E(BOND)=695.154 E(ANGL)=254.024 | | E(DIHE)=2833.589 E(IMPR)=59.956 E(VDW )=1815.725 E(ELEC)=-27362.222 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=59.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21645.218 grad(E)=1.726 E(BOND)=696.358 E(ANGL)=253.452 | | E(DIHE)=2833.312 E(IMPR)=60.948 E(VDW )=1817.875 E(ELEC)=-27370.873 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=59.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.312 grad(E)=1.515 E(BOND)=696.034 E(ANGL)=253.415 | | E(DIHE)=2833.331 E(IMPR)=60.458 E(VDW )=1817.602 E(ELEC)=-27369.866 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=59.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.780 grad(E)=2.365 E(BOND)=696.850 E(ANGL)=252.591 | | E(DIHE)=2833.204 E(IMPR)=62.097 E(VDW )=1820.008 E(ELEC)=-27376.317 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=59.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21648.779 grad(E)=1.445 E(BOND)=696.235 E(ANGL)=252.681 | | E(DIHE)=2833.240 E(IMPR)=60.264 E(VDW )=1819.129 E(ELEC)=-27374.073 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=59.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.891 grad(E)=0.953 E(BOND)=696.303 E(ANGL)=251.918 | | E(DIHE)=2833.212 E(IMPR)=59.104 E(VDW )=1820.709 E(ELEC)=-27377.957 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=59.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.309 grad(E)=1.214 E(BOND)=696.719 E(ANGL)=251.806 | | E(DIHE)=2833.221 E(IMPR)=59.288 E(VDW )=1821.439 E(ELEC)=-27379.643 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=59.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.714 grad(E)=1.330 E(BOND)=697.270 E(ANGL)=251.344 | | E(DIHE)=2832.961 E(IMPR)=59.367 E(VDW )=1823.482 E(ELEC)=-27385.006 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=59.915 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21656.730 grad(E)=1.426 E(BOND)=697.364 E(ANGL)=251.351 | | E(DIHE)=2832.943 E(IMPR)=59.504 E(VDW )=1823.640 E(ELEC)=-27385.405 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=59.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.117 grad(E)=1.198 E(BOND)=697.834 E(ANGL)=251.331 | | E(DIHE)=2832.512 E(IMPR)=59.264 E(VDW )=1825.986 E(ELEC)=-27390.954 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=59.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.117 grad(E)=1.185 E(BOND)=697.821 E(ANGL)=251.326 | | E(DIHE)=2832.516 E(IMPR)=59.246 E(VDW )=1825.961 E(ELEC)=-27390.898 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=59.990 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.659 grad(E)=0.834 E(BOND)=696.599 E(ANGL)=250.981 | | E(DIHE)=2832.428 E(IMPR)=58.806 E(VDW )=1827.555 E(ELEC)=-27393.882 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=59.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.026 grad(E)=1.160 E(BOND)=696.184 E(ANGL)=251.172 | | E(DIHE)=2832.355 E(IMPR)=59.173 E(VDW )=1829.429 E(ELEC)=-27397.196 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=60.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21667.563 grad(E)=1.899 E(BOND)=694.182 E(ANGL)=250.289 | | E(DIHE)=2832.025 E(IMPR)=60.766 E(VDW )=1833.043 E(ELEC)=-27401.920 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=60.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21668.253 grad(E)=1.246 E(BOND)=694.471 E(ANGL)=250.339 | | E(DIHE)=2832.115 E(IMPR)=59.416 E(VDW )=1831.862 E(ELEC)=-27400.432 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=60.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.192 grad(E)=1.503 E(BOND)=693.764 E(ANGL)=249.885 | | E(DIHE)=2831.804 E(IMPR)=60.125 E(VDW )=1834.474 E(ELEC)=-27404.360 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=60.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21670.559 grad(E)=1.014 E(BOND)=693.775 E(ANGL)=249.900 | | E(DIHE)=2831.887 E(IMPR)=59.345 E(VDW )=1833.712 E(ELEC)=-27403.243 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=60.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.728 grad(E)=0.718 E(BOND)=693.778 E(ANGL)=249.754 | | E(DIHE)=2831.789 E(IMPR)=58.965 E(VDW )=1835.132 E(ELEC)=-27406.173 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=60.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21673.203 grad(E)=0.995 E(BOND)=694.083 E(ANGL)=249.842 | | E(DIHE)=2831.730 E(IMPR)=59.254 E(VDW )=1836.202 E(ELEC)=-27408.325 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=60.129 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21675.331 grad(E)=1.395 E(BOND)=694.843 E(ANGL)=249.860 | | E(DIHE)=2831.524 E(IMPR)=59.753 E(VDW )=1838.748 E(ELEC)=-27414.191 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=60.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21675.390 grad(E)=1.191 E(BOND)=694.671 E(ANGL)=249.808 | | E(DIHE)=2831.550 E(IMPR)=59.454 E(VDW )=1838.382 E(ELEC)=-27413.367 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=60.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.944 grad(E)=0.916 E(BOND)=695.328 E(ANGL)=249.538 | | E(DIHE)=2831.474 E(IMPR)=59.098 E(VDW )=1840.563 E(ELEC)=-27418.301 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=60.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.017 grad(E)=1.074 E(BOND)=695.556 E(ANGL)=249.553 | | E(DIHE)=2831.462 E(IMPR)=59.282 E(VDW )=1841.015 E(ELEC)=-27419.294 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=60.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21680.350 grad(E)=0.989 E(BOND)=695.883 E(ANGL)=248.789 | | E(DIHE)=2831.382 E(IMPR)=59.256 E(VDW )=1843.235 E(ELEC)=-27423.588 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=60.713 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21680.372 grad(E)=1.088 E(BOND)=695.969 E(ANGL)=248.739 | | E(DIHE)=2831.376 E(IMPR)=59.386 E(VDW )=1843.478 E(ELEC)=-27424.046 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=60.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.565 grad(E)=0.969 E(BOND)=696.446 E(ANGL)=248.219 | | E(DIHE)=2831.105 E(IMPR)=59.399 E(VDW )=1845.968 E(ELEC)=-27428.639 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=60.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21682.576 grad(E)=0.904 E(BOND)=696.379 E(ANGL)=248.229 | | E(DIHE)=2831.121 E(IMPR)=59.313 E(VDW )=1845.804 E(ELEC)=-27428.345 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=60.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.652 grad(E)=0.665 E(BOND)=696.661 E(ANGL)=248.326 | | E(DIHE)=2830.990 E(IMPR)=59.002 E(VDW )=1847.573 E(ELEC)=-27432.127 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=61.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21684.993 grad(E)=0.913 E(BOND)=697.112 E(ANGL)=248.552 | | E(DIHE)=2830.928 E(IMPR)=59.199 E(VDW )=1848.665 E(ELEC)=-27434.399 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=61.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21686.964 grad(E)=1.323 E(BOND)=698.055 E(ANGL)=248.850 | | E(DIHE)=2830.633 E(IMPR)=59.444 E(VDW )=1851.856 E(ELEC)=-27440.972 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=61.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21687.033 grad(E)=1.108 E(BOND)=697.822 E(ANGL)=248.745 | | E(DIHE)=2830.675 E(IMPR)=59.191 E(VDW )=1851.348 E(ELEC)=-27439.948 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=61.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.645 grad(E)=1.084 E(BOND)=698.542 E(ANGL)=248.860 | | E(DIHE)=2830.600 E(IMPR)=58.969 E(VDW )=1854.134 E(ELEC)=-27445.075 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=61.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21688.719 grad(E)=0.875 E(BOND)=698.353 E(ANGL)=248.797 | | E(DIHE)=2830.610 E(IMPR)=58.776 E(VDW )=1853.643 E(ELEC)=-27444.186 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=61.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.334 grad(E)=0.618 E(BOND)=698.028 E(ANGL)=248.484 | | E(DIHE)=2830.619 E(IMPR)=58.481 E(VDW )=1855.077 E(ELEC)=-27446.257 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=61.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.992 grad(E)=0.864 E(BOND)=698.051 E(ANGL)=248.377 | | E(DIHE)=2830.650 E(IMPR)=58.619 E(VDW )=1856.789 E(ELEC)=-27448.664 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=61.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21692.026 grad(E)=1.582 E(BOND)=697.226 E(ANGL)=248.184 | | E(DIHE)=2830.311 E(IMPR)=59.771 E(VDW )=1860.126 E(ELEC)=-27452.592 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=61.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21692.440 grad(E)=0.986 E(BOND)=697.383 E(ANGL)=248.164 | | E(DIHE)=2830.425 E(IMPR)=58.844 E(VDW )=1858.946 E(ELEC)=-27451.226 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=61.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21694.205 grad(E)=0.639 E(BOND)=696.835 E(ANGL)=248.171 | | E(DIHE)=2830.264 E(IMPR)=58.534 E(VDW )=1861.351 E(ELEC)=-27454.276 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=61.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21694.294 grad(E)=0.768 E(BOND)=696.793 E(ANGL)=248.242 | | E(DIHE)=2830.224 E(IMPR)=58.649 E(VDW )=1862.037 E(ELEC)=-27455.128 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=61.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.871 grad(E)=0.551 E(BOND)=696.612 E(ANGL)=248.398 | | E(DIHE)=2830.338 E(IMPR)=58.389 E(VDW )=1863.989 E(ELEC)=-27458.536 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=60.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.167 grad(E)=0.761 E(BOND)=696.720 E(ANGL)=248.655 | | E(DIHE)=2830.425 E(IMPR)=58.523 E(VDW )=1865.299 E(ELEC)=-27460.779 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=60.915 | | 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= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21697.560 grad(E)=1.177 E(BOND)=696.625 E(ANGL)=248.944 | | E(DIHE)=2830.516 E(IMPR)=59.159 E(VDW )=1868.602 E(ELEC)=-27466.219 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=60.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21697.648 grad(E)=0.934 E(BOND)=696.559 E(ANGL)=248.833 | | E(DIHE)=2830.495 E(IMPR)=58.830 E(VDW )=1867.946 E(ELEC)=-27465.155 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=60.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.993 grad(E)=0.864 E(BOND)=696.589 E(ANGL)=248.796 | | E(DIHE)=2830.544 E(IMPR)=58.946 E(VDW )=1870.760 E(ELEC)=-27469.283 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=60.737 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21699.005 grad(E)=0.788 E(BOND)=696.560 E(ANGL)=248.784 | | E(DIHE)=2830.539 E(IMPR)=58.859 E(VDW )=1870.520 E(ELEC)=-27468.936 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=60.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.408 grad(E)=0.600 E(BOND)=696.472 E(ANGL)=248.345 | | E(DIHE)=2830.483 E(IMPR)=58.671 E(VDW )=1872.527 E(ELEC)=-27471.539 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=60.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21700.764 grad(E)=0.880 E(BOND)=696.631 E(ANGL)=248.135 | | E(DIHE)=2830.446 E(IMPR)=58.880 E(VDW )=1874.191 E(ELEC)=-27473.659 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=60.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21701.597 grad(E)=1.324 E(BOND)=697.742 E(ANGL)=247.777 | | E(DIHE)=2830.422 E(IMPR)=59.201 E(VDW )=1877.996 E(ELEC)=-27479.397 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=60.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21701.916 grad(E)=0.812 E(BOND)=697.259 E(ANGL)=247.841 | | E(DIHE)=2830.428 E(IMPR)=58.665 E(VDW )=1876.672 E(ELEC)=-27477.422 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=60.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.270 grad(E)=0.530 E(BOND)=698.149 E(ANGL)=247.841 | | E(DIHE)=2830.445 E(IMPR)=58.376 E(VDW )=1878.800 E(ELEC)=-27481.481 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=60.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21703.517 grad(E)=0.694 E(BOND)=698.915 E(ANGL)=247.977 | | E(DIHE)=2830.464 E(IMPR)=58.455 E(VDW )=1880.197 E(ELEC)=-27484.105 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=60.527 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21704.775 grad(E)=0.725 E(BOND)=699.634 E(ANGL)=248.124 | | E(DIHE)=2830.431 E(IMPR)=58.480 E(VDW )=1882.677 E(ELEC)=-27488.524 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=60.460 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21704.780 grad(E)=0.773 E(BOND)=699.702 E(ANGL)=248.146 | | E(DIHE)=2830.430 E(IMPR)=58.527 E(VDW )=1882.849 E(ELEC)=-27488.827 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=60.455 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.947 grad(E)=0.784 E(BOND)=699.961 E(ANGL)=248.111 | | E(DIHE)=2830.508 E(IMPR)=58.509 E(VDW )=1885.548 E(ELEC)=-27492.861 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=60.389 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21705.953 grad(E)=0.727 E(BOND)=699.922 E(ANGL)=248.101 | | E(DIHE)=2830.502 E(IMPR)=58.457 E(VDW )=1885.354 E(ELEC)=-27492.575 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=60.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.210 grad(E)=0.660 E(BOND)=699.558 E(ANGL)=247.852 | | E(DIHE)=2830.450 E(IMPR)=58.334 E(VDW )=1887.632 E(ELEC)=-27495.368 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=60.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21707.268 grad(E)=0.811 E(BOND)=699.524 E(ANGL)=247.830 | | E(DIHE)=2830.438 E(IMPR)=58.453 E(VDW )=1888.240 E(ELEC)=-27496.102 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=60.345 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.301 grad(E)=1.014 E(BOND)=699.203 E(ANGL)=247.933 | | E(DIHE)=2830.318 E(IMPR)=58.541 E(VDW )=1891.118 E(ELEC)=-27499.792 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=60.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21708.350 grad(E)=0.823 E(BOND)=699.220 E(ANGL)=247.889 | | E(DIHE)=2830.338 E(IMPR)=58.368 E(VDW )=1890.607 E(ELEC)=-27499.144 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=60.325 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.703 grad(E)=0.545 E(BOND)=699.189 E(ANGL)=248.246 | | E(DIHE)=2830.296 E(IMPR)=57.989 E(VDW )=1892.995 E(ELEC)=-27502.708 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=60.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.792 grad(E)=0.671 E(BOND)=699.273 E(ANGL)=248.428 | | E(DIHE)=2830.286 E(IMPR)=58.040 E(VDW )=1893.798 E(ELEC)=-27503.887 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=60.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.015 grad(E)=0.553 E(BOND)=699.256 E(ANGL)=248.502 | | E(DIHE)=2830.301 E(IMPR)=57.997 E(VDW )=1895.945 E(ELEC)=-27507.265 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=60.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21711.113 grad(E)=0.717 E(BOND)=699.354 E(ANGL)=248.591 | | E(DIHE)=2830.311 E(IMPR)=58.153 E(VDW )=1896.756 E(ELEC)=-27508.522 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=60.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21711.689 grad(E)=1.195 E(BOND)=699.227 E(ANGL)=248.267 | | E(DIHE)=2830.338 E(IMPR)=58.576 E(VDW )=1899.845 E(ELEC)=-27512.370 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=60.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21711.957 grad(E)=0.720 E(BOND)=699.194 E(ANGL)=248.334 | | E(DIHE)=2830.326 E(IMPR)=58.092 E(VDW )=1898.723 E(ELEC)=-27510.986 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=60.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.069 grad(E)=0.491 E(BOND)=698.829 E(ANGL)=247.808 | | E(DIHE)=2830.301 E(IMPR)=57.853 E(VDW )=1900.725 E(ELEC)=-27513.111 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=60.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21713.193 grad(E)=0.636 E(BOND)=698.763 E(ANGL)=247.633 | | E(DIHE)=2830.294 E(IMPR)=57.939 E(VDW )=1901.664 E(ELEC)=-27514.094 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=60.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21714.451 grad(E)=0.494 E(BOND)=698.821 E(ANGL)=247.084 | | E(DIHE)=2830.298 E(IMPR)=57.941 E(VDW )=1904.054 E(ELEC)=-27517.290 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=60.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21714.580 grad(E)=0.653 E(BOND)=698.990 E(ANGL)=246.936 | | E(DIHE)=2830.306 E(IMPR)=58.096 E(VDW )=1905.114 E(ELEC)=-27518.688 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=60.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-21715.037 grad(E)=1.395 E(BOND)=699.916 E(ANGL)=246.591 | | E(DIHE)=2830.520 E(IMPR)=58.971 E(VDW )=1908.465 E(ELEC)=-27524.262 | | E(HARM)=0.000 E(CDIH)=3.822 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21715.410 grad(E)=0.794 E(BOND)=699.452 E(ANGL)=246.665 | | E(DIHE)=2830.431 E(IMPR)=58.241 E(VDW )=1907.111 E(ELEC)=-27522.029 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=60.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-21716.427 grad(E)=0.501 E(BOND)=700.013 E(ANGL)=246.577 | | E(DIHE)=2830.561 E(IMPR)=57.944 E(VDW )=1909.110 E(ELEC)=-27525.439 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=60.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21716.482 grad(E)=0.602 E(BOND)=700.240 E(ANGL)=246.593 | | E(DIHE)=2830.601 E(IMPR)=57.979 E(VDW )=1909.697 E(ELEC)=-27526.429 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=60.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.410 grad(E)=0.438 E(BOND)=700.140 E(ANGL)=246.475 | | E(DIHE)=2830.562 E(IMPR)=57.708 E(VDW )=1911.085 E(ELEC)=-27528.263 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=61.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.719 grad(E)=0.636 E(BOND)=700.234 E(ANGL)=246.486 | | E(DIHE)=2830.533 E(IMPR)=57.689 E(VDW )=1912.488 E(ELEC)=-27530.089 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=61.058 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21718.395 grad(E)=1.040 E(BOND)=700.226 E(ANGL)=246.345 | | E(DIHE)=2830.385 E(IMPR)=58.047 E(VDW )=1915.224 E(ELEC)=-27533.554 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=61.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21718.570 grad(E)=0.689 E(BOND)=700.156 E(ANGL)=246.341 | | E(DIHE)=2830.429 E(IMPR)=57.683 E(VDW )=1914.363 E(ELEC)=-27532.476 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=61.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.549 grad(E)=0.553 E(BOND)=700.238 E(ANGL)=246.154 | | E(DIHE)=2830.489 E(IMPR)=57.639 E(VDW )=1916.235 E(ELEC)=-27535.168 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=61.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21719.572 grad(E)=0.640 E(BOND)=700.291 E(ANGL)=246.143 | | E(DIHE)=2830.501 E(IMPR)=57.714 E(VDW )=1916.570 E(ELEC)=-27535.645 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=60.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21720.549 grad(E)=0.615 E(BOND)=700.609 E(ANGL)=246.101 | | E(DIHE)=2830.613 E(IMPR)=57.829 E(VDW )=1918.410 E(ELEC)=-27538.866 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=60.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21720.568 grad(E)=0.705 E(BOND)=700.691 E(ANGL)=246.115 | | E(DIHE)=2830.633 E(IMPR)=57.924 E(VDW )=1918.705 E(ELEC)=-27539.375 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=60.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.470 grad(E)=0.699 E(BOND)=701.048 E(ANGL)=246.243 | | E(DIHE)=2830.597 E(IMPR)=57.996 E(VDW )=1920.850 E(ELEC)=-27542.818 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=60.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21721.478 grad(E)=0.636 E(BOND)=701.001 E(ANGL)=246.221 | | E(DIHE)=2830.600 E(IMPR)=57.936 E(VDW )=1920.664 E(ELEC)=-27542.522 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=60.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.462 grad(E)=0.451 E(BOND)=700.922 E(ANGL)=246.269 | | E(DIHE)=2830.468 E(IMPR)=57.742 E(VDW )=1922.205 E(ELEC)=-27544.579 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=60.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21722.585 grad(E)=0.596 E(BOND)=700.990 E(ANGL)=246.364 | | E(DIHE)=2830.407 E(IMPR)=57.811 E(VDW )=1922.987 E(ELEC)=-27545.606 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=60.555 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21723.231 grad(E)=0.940 E(BOND)=700.788 E(ANGL)=246.320 | | E(DIHE)=2830.434 E(IMPR)=58.076 E(VDW )=1924.965 E(ELEC)=-27548.120 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=60.445 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21723.313 grad(E)=0.688 E(BOND)=700.791 E(ANGL)=246.300 | | E(DIHE)=2830.426 E(IMPR)=57.855 E(VDW )=1924.463 E(ELEC)=-27547.490 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=60.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.046 grad(E)=0.556 E(BOND)=700.753 E(ANGL)=246.309 | | E(DIHE)=2830.515 E(IMPR)=57.758 E(VDW )=1925.949 E(ELEC)=-27549.586 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=60.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21724.046 grad(E)=0.560 E(BOND)=700.754 E(ANGL)=246.310 | | E(DIHE)=2830.515 E(IMPR)=57.760 E(VDW )=1925.960 E(ELEC)=-27549.600 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=60.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.775 grad(E)=0.405 E(BOND)=700.849 E(ANGL)=246.403 | | E(DIHE)=2830.598 E(IMPR)=57.596 E(VDW )=1926.925 E(ELEC)=-27551.370 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=60.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.028 grad(E)=0.583 E(BOND)=701.100 E(ANGL)=246.596 | | E(DIHE)=2830.689 E(IMPR)=57.644 E(VDW )=1927.935 E(ELEC)=-27553.193 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=60.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21725.453 grad(E)=1.027 E(BOND)=701.627 E(ANGL)=246.854 | | E(DIHE)=2830.764 E(IMPR)=57.923 E(VDW )=1929.966 E(ELEC)=-27556.809 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=60.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21725.655 grad(E)=0.623 E(BOND)=701.370 E(ANGL)=246.719 | | E(DIHE)=2830.735 E(IMPR)=57.587 E(VDW )=1929.225 E(ELEC)=-27555.502 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=60.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.447 grad(E)=0.431 E(BOND)=701.448 E(ANGL)=246.539 | | E(DIHE)=2830.659 E(IMPR)=57.550 E(VDW )=1930.450 E(ELEC)=-27557.336 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=60.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.506 grad(E)=0.545 E(BOND)=701.538 E(ANGL)=246.516 | | E(DIHE)=2830.633 E(IMPR)=57.649 E(VDW )=1930.895 E(ELEC)=-27557.992 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=60.336 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.329 grad(E)=0.441 E(BOND)=701.459 E(ANGL)=246.106 | | E(DIHE)=2830.690 E(IMPR)=57.649 E(VDW )=1932.158 E(ELEC)=-27559.621 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=60.356 | | E(COUP)=0.000 E(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 =-21727.407 grad(E)=0.580 E(BOND)=701.500 E(ANGL)=245.985 | | E(DIHE)=2830.717 E(IMPR)=57.774 E(VDW )=1932.691 E(ELEC)=-27560.297 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=60.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21727.834 grad(E)=1.022 E(BOND)=701.812 E(ANGL)=245.716 | | E(DIHE)=2830.751 E(IMPR)=58.239 E(VDW )=1934.364 E(ELEC)=-27562.914 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=60.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21727.997 grad(E)=0.641 E(BOND)=701.652 E(ANGL)=245.771 | | E(DIHE)=2830.738 E(IMPR)=57.870 E(VDW )=1933.783 E(ELEC)=-27562.015 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=60.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.681 grad(E)=0.436 E(BOND)=701.947 E(ANGL)=245.759 | | E(DIHE)=2830.699 E(IMPR)=57.791 E(VDW )=1934.777 E(ELEC)=-27563.868 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=60.333 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.699 grad(E)=0.504 E(BOND)=702.028 E(ANGL)=245.774 | | E(DIHE)=2830.693 E(IMPR)=57.839 E(VDW )=1934.965 E(ELEC)=-27564.215 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=60.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.346 grad(E)=0.358 E(BOND)=702.144 E(ANGL)=245.890 | | E(DIHE)=2830.671 E(IMPR)=57.648 E(VDW )=1935.683 E(ELEC)=-27565.606 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=60.300 | | 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= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.577 grad(E)=0.502 E(BOND)=702.427 E(ANGL)=246.109 | | E(DIHE)=2830.653 E(IMPR)=57.609 E(VDW )=1936.449 E(ELEC)=-27567.064 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=60.273 | | 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= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-21730.116 grad(E)=0.879 E(BOND)=702.092 E(ANGL)=245.952 | | E(DIHE)=2830.741 E(IMPR)=57.898 E(VDW )=1937.833 E(ELEC)=-27568.817 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=60.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21730.210 grad(E)=0.619 E(BOND)=702.130 E(ANGL)=245.963 | | E(DIHE)=2830.715 E(IMPR)=57.673 E(VDW )=1937.444 E(ELEC)=-27568.331 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=60.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.851 grad(E)=0.494 E(BOND)=701.733 E(ANGL)=245.841 | | E(DIHE)=2830.780 E(IMPR)=57.557 E(VDW )=1938.438 E(ELEC)=-27569.384 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=60.310 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21730.851 grad(E)=0.500 E(BOND)=701.729 E(ANGL)=245.841 | | E(DIHE)=2830.780 E(IMPR)=57.560 E(VDW )=1938.452 E(ELEC)=-27569.399 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=60.310 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.437 grad(E)=0.397 E(BOND)=701.464 E(ANGL)=245.838 | | E(DIHE)=2830.834 E(IMPR)=57.369 E(VDW )=1939.093 E(ELEC)=-27570.272 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=60.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.544 grad(E)=0.567 E(BOND)=701.367 E(ANGL)=245.882 | | E(DIHE)=2830.872 E(IMPR)=57.381 E(VDW )=1939.512 E(ELEC)=-27570.833 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=60.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.004 grad(E)=0.708 E(BOND)=701.522 E(ANGL)=246.165 | | E(DIHE)=2830.862 E(IMPR)=57.345 E(VDW )=1940.541 E(ELEC)=-27572.740 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=60.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21732.062 grad(E)=0.512 E(BOND)=701.451 E(ANGL)=246.073 | | E(DIHE)=2830.864 E(IMPR)=57.239 E(VDW )=1940.280 E(ELEC)=-27572.262 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=60.321 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.614 grad(E)=0.413 E(BOND)=701.653 E(ANGL)=246.157 | | E(DIHE)=2830.744 E(IMPR)=57.314 E(VDW )=1940.874 E(ELEC)=-27573.564 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=60.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21732.671 grad(E)=0.549 E(BOND)=701.788 E(ANGL)=246.222 | | E(DIHE)=2830.695 E(IMPR)=57.447 E(VDW )=1941.136 E(ELEC)=-27574.131 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=60.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21733.154 grad(E)=0.645 E(BOND)=702.004 E(ANGL)=246.229 | | E(DIHE)=2830.496 E(IMPR)=57.732 E(VDW )=1942.039 E(ELEC)=-27575.723 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=60.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21733.175 grad(E)=0.527 E(BOND)=701.948 E(ANGL)=246.216 | | E(DIHE)=2830.529 E(IMPR)=57.616 E(VDW )=1941.885 E(ELEC)=-27575.454 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=60.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21733.772 grad(E)=0.375 E(BOND)=701.836 E(ANGL)=246.109 | | E(DIHE)=2830.457 E(IMPR)=57.548 E(VDW )=1942.607 E(ELEC)=-27576.410 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=60.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21733.825 grad(E)=0.480 E(BOND)=701.840 E(ANGL)=246.095 | | E(DIHE)=2830.431 E(IMPR)=57.618 E(VDW )=1942.899 E(ELEC)=-27576.790 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=60.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.481 grad(E)=0.415 E(BOND)=701.827 E(ANGL)=246.067 | | E(DIHE)=2830.344 E(IMPR)=57.478 E(VDW )=1943.733 E(ELEC)=-27578.046 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=60.170 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21734.516 grad(E)=0.516 E(BOND)=701.871 E(ANGL)=246.088 | | E(DIHE)=2830.321 E(IMPR)=57.505 E(VDW )=1943.978 E(ELEC)=-27578.409 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=60.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.876 grad(E)=0.843 E(BOND)=702.428 E(ANGL)=246.240 | | E(DIHE)=2830.167 E(IMPR)=57.814 E(VDW )=1944.969 E(ELEC)=-27580.544 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=60.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21734.983 grad(E)=0.545 E(BOND)=702.210 E(ANGL)=246.165 | | E(DIHE)=2830.216 E(IMPR)=57.563 E(VDW )=1944.646 E(ELEC)=-27579.856 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=60.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.555 grad(E)=0.379 E(BOND)=702.743 E(ANGL)=246.309 | | E(DIHE)=2830.215 E(IMPR)=57.464 E(VDW )=1945.311 E(ELEC)=-27581.557 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=60.041 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21735.585 grad(E)=0.460 E(BOND)=702.936 E(ANGL)=246.374 | | E(DIHE)=2830.217 E(IMPR)=57.498 E(VDW )=1945.506 E(ELEC)=-27582.046 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=60.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21736.045 grad(E)=0.509 E(BOND)=703.070 E(ANGL)=246.276 | | E(DIHE)=2830.304 E(IMPR)=57.377 E(VDW )=1946.124 E(ELEC)=-27583.095 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=59.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21736.048 grad(E)=0.548 E(BOND)=703.088 E(ANGL)=246.273 | | E(DIHE)=2830.311 E(IMPR)=57.388 E(VDW )=1946.174 E(ELEC)=-27583.178 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=59.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21736.544 grad(E)=0.418 E(BOND)=702.963 E(ANGL)=245.989 | | E(DIHE)=2830.374 E(IMPR)=57.234 E(VDW )=1946.751 E(ELEC)=-27583.775 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=59.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21736.546 grad(E)=0.449 E(BOND)=702.962 E(ANGL)=245.973 | | E(DIHE)=2830.379 E(IMPR)=57.241 E(VDW )=1946.796 E(ELEC)=-27583.821 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=59.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.026 grad(E)=0.315 E(BOND)=702.740 E(ANGL)=245.684 | | E(DIHE)=2830.426 E(IMPR)=57.249 E(VDW )=1947.133 E(ELEC)=-27584.170 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=59.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.167 grad(E)=0.434 E(BOND)=702.627 E(ANGL)=245.477 | | E(DIHE)=2830.474 E(IMPR)=57.386 E(VDW )=1947.447 E(ELEC)=-27584.482 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=59.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-21737.727 grad(E)=0.487 E(BOND)=702.672 E(ANGL)=245.515 | | E(DIHE)=2830.432 E(IMPR)=57.516 E(VDW )=1947.934 E(ELEC)=-27585.677 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=60.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21737.728 grad(E)=0.465 E(BOND)=702.662 E(ANGL)=245.508 | | E(DIHE)=2830.433 E(IMPR)=57.498 E(VDW )=1947.911 E(ELEC)=-27585.624 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=60.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21737.980 grad(E)=0.800 E(BOND)=702.784 E(ANGL)=245.714 | | E(DIHE)=2830.357 E(IMPR)=57.671 E(VDW )=1948.405 E(ELEC)=-27586.846 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=60.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21738.090 grad(E)=0.491 E(BOND)=702.710 E(ANGL)=245.619 | | E(DIHE)=2830.383 E(IMPR)=57.470 E(VDW )=1948.227 E(ELEC)=-27586.414 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=60.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.573 grad(E)=0.320 E(BOND)=702.662 E(ANGL)=245.673 | | E(DIHE)=2830.346 E(IMPR)=57.336 E(VDW )=1948.475 E(ELEC)=-27587.032 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=60.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21738.635 grad(E)=0.412 E(BOND)=702.692 E(ANGL)=245.737 | | E(DIHE)=2830.329 E(IMPR)=57.348 E(VDW )=1948.604 E(ELEC)=-27587.342 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=60.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21739.069 grad(E)=0.447 E(BOND)=702.520 E(ANGL)=245.681 | | E(DIHE)=2830.355 E(IMPR)=57.290 E(VDW )=1948.808 E(ELEC)=-27587.672 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=60.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21739.077 grad(E)=0.515 E(BOND)=702.508 E(ANGL)=245.681 | | E(DIHE)=2830.360 E(IMPR)=57.315 E(VDW )=1948.842 E(ELEC)=-27587.725 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=60.031 | | E(COUP)=0.000 E(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 =-21739.455 grad(E)=0.485 E(BOND)=702.525 E(ANGL)=245.616 | | E(DIHE)=2830.416 E(IMPR)=57.232 E(VDW )=1949.032 E(ELEC)=-27588.150 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=60.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21739.463 grad(E)=0.418 E(BOND)=702.511 E(ANGL)=245.618 | | E(DIHE)=2830.408 E(IMPR)=57.207 E(VDW )=1949.007 E(ELEC)=-27588.096 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=60.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.831 grad(E)=0.311 E(BOND)=702.652 E(ANGL)=245.541 | | E(DIHE)=2830.447 E(IMPR)=57.192 E(VDW )=1949.068 E(ELEC)=-27588.599 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=59.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21739.930 grad(E)=0.448 E(BOND)=702.832 E(ANGL)=245.515 | | E(DIHE)=2830.482 E(IMPR)=57.285 E(VDW )=1949.125 E(ELEC)=-27589.028 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=59.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21740.306 grad(E)=0.530 E(BOND)=703.201 E(ANGL)=245.654 | | E(DIHE)=2830.607 E(IMPR)=57.298 E(VDW )=1949.216 E(ELEC)=-27590.145 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=59.970 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21740.321 grad(E)=0.437 E(BOND)=703.125 E(ANGL)=245.622 | | E(DIHE)=2830.586 E(IMPR)=57.247 E(VDW )=1949.200 E(ELEC)=-27589.962 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=59.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21740.767 grad(E)=0.338 E(BOND)=703.243 E(ANGL)=245.802 | | E(DIHE)=2830.616 E(IMPR)=57.197 E(VDW )=1949.269 E(ELEC)=-27590.734 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=59.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21740.789 grad(E)=0.412 E(BOND)=703.304 E(ANGL)=245.868 | | E(DIHE)=2830.626 E(IMPR)=57.233 E(VDW )=1949.291 E(ELEC)=-27590.946 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=59.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21741.192 grad(E)=0.493 E(BOND)=703.271 E(ANGL)=245.840 | | E(DIHE)=2830.572 E(IMPR)=57.367 E(VDW )=1949.362 E(ELEC)=-27591.402 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=59.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21741.193 grad(E)=0.473 E(BOND)=703.269 E(ANGL)=245.839 | | E(DIHE)=2830.574 E(IMPR)=57.352 E(VDW )=1949.359 E(ELEC)=-27591.384 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=59.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.526 grad(E)=0.508 E(BOND)=703.304 E(ANGL)=245.754 | | E(DIHE)=2830.605 E(IMPR)=57.457 E(VDW )=1949.409 E(ELEC)=-27591.837 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=59.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21741.537 grad(E)=0.428 E(BOND)=703.287 E(ANGL)=245.759 | | E(DIHE)=2830.600 E(IMPR)=57.403 E(VDW )=1949.401 E(ELEC)=-27591.770 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=59.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.920 grad(E)=0.309 E(BOND)=703.305 E(ANGL)=245.735 | | E(DIHE)=2830.634 E(IMPR)=57.380 E(VDW )=1949.405 E(ELEC)=-27592.190 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=59.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21741.971 grad(E)=0.411 E(BOND)=703.357 E(ANGL)=245.747 | | E(DIHE)=2830.656 E(IMPR)=57.440 E(VDW )=1949.410 E(ELEC)=-27592.406 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=59.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21742.270 grad(E)=0.570 E(BOND)=703.347 E(ANGL)=245.885 | | E(DIHE)=2830.612 E(IMPR)=57.549 E(VDW )=1949.450 E(ELEC)=-27592.994 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=59.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21742.292 grad(E)=0.443 E(BOND)=703.332 E(ANGL)=245.846 | | E(DIHE)=2830.621 E(IMPR)=57.472 E(VDW )=1949.441 E(ELEC)=-27592.872 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=59.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21742.654 grad(E)=0.315 E(BOND)=703.242 E(ANGL)=245.955 | | E(DIHE)=2830.636 E(IMPR)=57.428 E(VDW )=1949.493 E(ELEC)=-27593.301 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=60.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21742.659 grad(E)=0.352 E(BOND)=703.241 E(ANGL)=245.979 | | E(DIHE)=2830.639 E(IMPR)=57.445 E(VDW )=1949.502 E(ELEC)=-27593.363 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=60.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21743.011 grad(E)=0.262 E(BOND)=702.968 E(ANGL)=245.732 | | E(DIHE)=2830.750 E(IMPR)=57.433 E(VDW )=1949.512 E(ELEC)=-27593.307 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=60.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21743.112 grad(E)=0.381 E(BOND)=702.799 E(ANGL)=245.557 | | E(DIHE)=2830.851 E(IMPR)=57.499 E(VDW )=1949.525 E(ELEC)=-27593.254 | | E(HARM)=0.000 E(CDIH)=3.885 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-21743.340 grad(E)=0.715 E(BOND)=702.562 E(ANGL)=245.233 | | E(DIHE)=2830.924 E(IMPR)=57.789 E(VDW )=1949.520 E(ELEC)=-27593.268 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=60.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21743.414 grad(E)=0.463 E(BOND)=702.614 E(ANGL)=245.323 | | E(DIHE)=2830.899 E(IMPR)=57.593 E(VDW )=1949.520 E(ELEC)=-27593.265 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=60.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.029, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.261 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.203 E(NOE)= 2.054 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.213 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.223 E(NOE)= 2.489 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.984 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.284 E(NOE)= 4.020 ========== spectrum 1 restraint 681 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB2 R= 3.433 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.293 E(NOE)= 4.293 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.293 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.213 E(NOE)= 2.260 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 7 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 7 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 17 GLN HA set-j-atoms 17 GLN HB2 R= 2.926 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.909 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.953 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.908 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 57 ========== set-i-atoms 17 GLN HB2 set-j-atoms 18 VAL HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.184 E(NOE)= 1.691 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.398 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.158 E(NOE)= 1.249 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.261 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.351 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.141 E(NOE)= 0.988 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.008 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.444 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.590 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.203 E(NOE)= 2.054 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.736 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.186 E(NOE)= 1.731 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.309 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.139 E(NOE)= 0.962 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.213 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.223 E(NOE)= 2.489 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.089 ========== spectrum 1 restraint 262 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.752 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.257 ========== spectrum 1 restraint 282 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.195 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.155 E(NOE)= 1.196 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.984 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.284 E(NOE)= 4.020 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.652 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 509 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.712 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.477 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.889 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.189 E(NOE)= 1.793 ========== spectrum 1 restraint 681 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB2 R= 3.433 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.293 E(NOE)= 4.293 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.567 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.147 E(NOE)= 1.084 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.439 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.139 E(NOE)= 0.966 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.633 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.153 E(NOE)= 1.178 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.711 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.929 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.169 E(NOE)= 1.421 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.293 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.213 E(NOE)= 2.260 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 35 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.1)= 35 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.287255E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.586 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.586104 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.755 250.000 ( 63 N | 63 CA ) 1.401 1.458 -0.057 0.800 250.000 ( 74 N | 74 CA ) 1.407 1.458 -0.051 0.641 250.000 ( 76 N | 76 CA ) 1.372 1.458 -0.086 1.829 250.000 ( 80 N | 80 CA ) 1.404 1.458 -0.054 0.716 250.000 ( 95 N | 95 CA ) 1.407 1.458 -0.051 0.640 250.000 ( 95 C | 96 N ) 1.277 1.329 -0.052 0.683 250.000 ( 97 N | 97 CA ) 1.405 1.458 -0.053 0.708 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189044E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CA | 17 CB | 17 HB2 ) 103.539 109.283 -5.745 0.503 50.000 ( 17 HB2 | 17 CB | 17 CG ) 114.372 108.724 5.648 0.486 50.000 ( 30 HN | 30 N | 30 CA ) 114.191 119.237 -5.046 0.388 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.107 109.283 -5.177 0.408 50.000 ( 31 HN | 31 N | 31 CA ) 114.133 119.237 -5.103 0.397 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.824 109.283 -5.460 0.454 50.000 ( 33 CA | 33 CB | 33 CG ) 120.067 114.059 6.008 2.749 250.000 ( 39 HB | 39 CB | 39 OG1 ) 114.488 108.693 5.795 0.511 50.000 ( 40 N | 40 CA | 40 C ) 105.438 111.140 -5.701 2.475 250.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.799 120.002 -5.203 0.412 50.000 ( 63 CB | 63 CG | 63 HG ) 97.017 109.249 -12.232 2.279 50.000 ( 63 HG | 63 CG | 63 CD1 ) 113.828 108.128 5.700 0.495 50.000 ( 74 CD | 74 CE | 74 HE2 ) 100.131 108.724 -8.593 1.125 50.000 ( 74 HZ2 | 74 NZ | 74 HZ3 ) 102.556 108.199 -5.644 0.485 50.000 ( 76 HN | 76 N | 76 CA ) 112.568 119.237 -6.669 0.677 50.000 ( 75 C | 76 N | 76 HN ) 127.910 119.249 8.661 1.143 50.000 ( 96 CB | 96 CG | 96 HG1 ) 113.874 108.724 5.150 0.404 50.000 ( 100 N | 100 CA | 100 HA ) 102.510 108.051 -5.541 0.468 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.025 109.283 -7.259 0.802 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.754 109.283 -7.529 0.863 50.000 ( 123 HN | 123 N | 123 CA ) 111.802 119.237 -7.435 0.842 50.000 ( 122 C | 123 N | 123 HN ) 125.436 119.249 6.187 0.583 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.094 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09353 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) -171.846 180.000 -8.154 2.025 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.577 180.000 5.423 0.896 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.381 180.000 -8.619 2.263 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 173.758 180.000 6.242 1.187 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.011 180.000 -7.989 1.944 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.522 180.000 -7.478 1.703 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 170.443 180.000 9.557 2.782 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.890 180.000 6.110 1.137 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.202 180.000 5.798 1.024 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -173.737 180.000 -6.263 1.195 100.000 0 ( 122 CA | 122 C | 123 N | 123 CA ) -174.049 180.000 -5.951 1.079 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.144 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14442 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 5944 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5944 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 200887 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4327.854 grad(E)=2.531 E(BOND)=64.700 E(ANGL)=195.314 | | E(DIHE)=566.180 E(IMPR)=57.593 E(VDW )=-537.919 E(ELEC)=-4737.623 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=60.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5944 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_14.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= 5944 current= 0 HEAP: maximum use= 2719315 current use= 822672 X-PLOR: total CPU time= 1098.7600 s X-PLOR: entry time at 01:14:25 11-Sep-04 X-PLOR: exit time at 01:32:45 11-Sep-04