XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:27:10 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_20.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3683.9 COOR>REMARK E-NOE_restraints: 49.7507 COOR>REMARK E-CDIH_restraints: 5.30596 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.603464E-02 COOR>REMARK RMS-CDIH_restraints: 0.686126 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 1 4 29 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:53 created by user: COOR>ATOM 1 HA MET 1 1.614 -0.705 -1.922 1.00 0.00 COOR>ATOM 2 CB MET 1 2.028 1.397 -1.869 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:29 $ X-PLOR>!$RCSfile: waterrefine20.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.264000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.396000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.928000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.677000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 58.767000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.830000 X-PLOR>evaluate ($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= 1978(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2626(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2098(MAXA= 36000) NBOND= 2077(MAXB= 36000) NTHETA= 3654(MAXT= 36000) NGRP= 174(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2746(MAXA= 36000) NBOND= 2509(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2257(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 227(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2437(MAXA= 36000) NBOND= 2303(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 2735(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3280(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2641(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2641(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2641(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 367(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2895(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2983(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3949(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3631(MAXA= 36000) NBOND= 3099(MAXB= 36000) NTHETA= 4165(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 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= 3178(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3469(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4117(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 847(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3595(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4243(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 4369(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3658(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 694(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 4390(MAXT= 36000) NGRP= 910(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3814(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4612(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4492(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4135(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 4333(MAXT= 36000) NGRP= 853(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4783(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4549(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 4393(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 4393(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4414(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4426(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5062(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4642(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4564(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4476(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5212(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4692(MAXT= 36000) NGRP= 1212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5314(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5314(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5383(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4749(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4903(MAXA= 36000) NBOND= 3947(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1109(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5551(MAXA= 36000) NBOND= 4379(MAXB= 36000) NTHETA= 4805(MAXT= 36000) NGRP= 1325(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5347(MAXA= 36000) NBOND= 4243(MAXB= 36000) NTHETA= 4737(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5995(MAXA= 36000) NBOND= 4675(MAXB= 36000) NTHETA= 4953(MAXT= 36000) NGRP= 1473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4259(MAXB= 36000) NTHETA= 4745(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6019(MAXA= 36000) NBOND= 4691(MAXB= 36000) NTHETA= 4961(MAXT= 36000) NGRP= 1481(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5569(MAXA= 36000) NBOND= 4391(MAXB= 36000) NTHETA= 4811(MAXT= 36000) NGRP= 1331(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6217(MAXA= 36000) NBOND= 4823(MAXB= 36000) NTHETA= 5027(MAXT= 36000) NGRP= 1547(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5746(MAXA= 36000) NBOND= 4509(MAXB= 36000) NTHETA= 4870(MAXT= 36000) NGRP= 1390(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6394(MAXA= 36000) NBOND= 4941(MAXB= 36000) NTHETA= 5086(MAXT= 36000) NGRP= 1606(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6517(MAXA= 36000) NBOND= 5023(MAXB= 36000) NTHETA= 5127(MAXT= 36000) NGRP= 1647(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5119(MAXB= 36000) NTHETA= 5175(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(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= 6013(MAXA= 36000) NBOND= 4687(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1479(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 6013 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 3 atoms have been selected out of 6013 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6013 SELRPN: 1960 atoms have been selected out of 6013 SELRPN: 1960 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12159 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15101 exclusions, 5050 interactions(1-4) and 10051 GB exclusions NBONDS: found 574071 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.098 grad(E)=14.712 E(BOND)=185.989 E(ANGL)=82.108 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1182.411 E(ELEC)=-14326.899 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11906.652 grad(E)=13.666 E(BOND)=189.767 E(ANGL)=87.594 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1173.600 E(ELEC)=-14417.906 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-12081.986 grad(E)=12.981 E(BOND)=294.708 E(ANGL)=237.993 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1137.327 E(ELEC)=-14812.307 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12278.707 grad(E)=11.989 E(BOND)=440.124 E(ANGL)=148.317 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1109.002 E(ELEC)=-15036.443 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12366.155 grad(E)=12.288 E(BOND)=717.896 E(ANGL)=92.490 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1077.280 E(ELEC)=-15314.114 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12644.292 grad(E)=11.936 E(BOND)=767.619 E(ANGL)=95.947 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1074.604 E(ELEC)=-15642.754 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-12815.365 grad(E)=13.507 E(BOND)=1123.250 E(ANGL)=122.170 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1087.045 E(ELEC)=-16208.123 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13237.690 grad(E)=15.899 E(BOND)=946.054 E(ANGL)=197.022 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1127.310 E(ELEC)=-16568.368 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13239.291 grad(E)=15.446 E(BOND)=946.913 E(ANGL)=178.635 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1123.003 E(ELEC)=-16548.134 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13703.577 grad(E)=13.624 E(BOND)=893.762 E(ANGL)=165.581 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1161.327 E(ELEC)=-16984.539 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13703.788 grad(E)=13.532 E(BOND)=891.701 E(ANGL)=160.198 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1159.832 E(ELEC)=-16975.811 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13872.052 grad(E)=12.559 E(BOND)=603.417 E(ANGL)=134.888 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1148.504 E(ELEC)=-16819.154 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13881.255 grad(E)=11.939 E(BOND)=641.933 E(ANGL)=114.823 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1150.128 E(ELEC)=-16848.433 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13959.213 grad(E)=11.518 E(BOND)=542.734 E(ANGL)=96.230 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1146.899 E(ELEC)=-16805.370 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13976.901 grad(E)=11.822 E(BOND)=488.426 E(ANGL)=102.307 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1144.936 E(ELEC)=-16772.863 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14044.922 grad(E)=12.066 E(BOND)=413.924 E(ANGL)=188.911 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1130.353 E(ELEC)=-16838.402 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-14046.794 grad(E)=11.824 E(BOND)=422.253 E(ANGL)=167.689 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1132.173 E(ELEC)=-16829.202 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-14159.215 grad(E)=11.672 E(BOND)=371.237 E(ANGL)=160.139 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1126.269 E(ELEC)=-16877.153 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-14261.653 grad(E)=12.548 E(BOND)=376.931 E(ANGL)=156.468 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1126.184 E(ELEC)=-16981.530 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574247 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14518.979 grad(E)=12.653 E(BOND)=524.235 E(ANGL)=128.764 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1105.132 E(ELEC)=-17337.403 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14528.692 grad(E)=13.163 E(BOND)=584.656 E(ANGL)=143.761 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1105.066 E(ELEC)=-17422.468 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14536.190 grad(E)=14.236 E(BOND)=1046.932 E(ANGL)=199.271 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1084.487 E(ELEC)=-17927.173 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-14664.847 grad(E)=11.598 E(BOND)=763.221 E(ANGL)=101.423 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1089.914 E(ELEC)=-17679.697 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14710.617 grad(E)=11.427 E(BOND)=696.834 E(ANGL)=99.095 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1087.351 E(ELEC)=-17654.190 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-14749.645 grad(E)=11.768 E(BOND)=604.251 E(ANGL)=104.464 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1082.871 E(ELEC)=-17601.524 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14802.248 grad(E)=12.504 E(BOND)=550.913 E(ANGL)=168.008 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1100.720 E(ELEC)=-17682.182 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14812.020 grad(E)=11.836 E(BOND)=560.731 E(ANGL)=131.496 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1095.016 E(ELEC)=-17659.556 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14893.034 grad(E)=11.886 E(BOND)=537.855 E(ANGL)=148.580 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1124.385 E(ELEC)=-17764.147 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14904.738 grad(E)=12.280 E(BOND)=546.469 E(ANGL)=168.908 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1145.642 E(ELEC)=-17826.050 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14974.090 grad(E)=11.885 E(BOND)=505.171 E(ANGL)=113.697 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1167.535 E(ELEC)=-17820.785 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14977.820 grad(E)=11.590 E(BOND)=509.997 E(ANGL)=110.510 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1163.117 E(ELEC)=-17821.738 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-15029.047 grad(E)=11.432 E(BOND)=517.590 E(ANGL)=105.828 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1170.852 E(ELEC)=-17883.609 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-15107.246 grad(E)=12.098 E(BOND)=614.934 E(ANGL)=133.169 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1209.318 E(ELEC)=-18124.960 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574763 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-15150.471 grad(E)=13.103 E(BOND)=803.503 E(ANGL)=159.833 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1257.210 E(ELEC)=-18431.310 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-15187.724 grad(E)=11.828 E(BOND)=703.558 E(ANGL)=120.104 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1233.522 E(ELEC)=-18305.201 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-15285.847 grad(E)=11.497 E(BOND)=620.663 E(ANGL)=105.915 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1253.272 E(ELEC)=-18325.990 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-15325.509 grad(E)=11.910 E(BOND)=573.226 E(ANGL)=109.429 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1280.012 E(ELEC)=-18348.469 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-15266.388 grad(E)=14.413 E(BOND)=593.676 E(ANGL)=279.510 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1326.658 E(ELEC)=-18526.524 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15385.260 grad(E)=11.651 E(BOND)=554.687 E(ANGL)=126.915 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1297.542 E(ELEC)=-18424.697 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-15435.133 grad(E)=11.422 E(BOND)=489.472 E(ANGL)=122.236 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1281.255 E(ELEC)=-18388.390 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 6013 X-PLOR> vector do (refx=x) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15101 exclusions, 5050 interactions(1-4) and 10051 GB exclusions NBONDS: found 574870 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 =-15435.133 grad(E)=11.422 E(BOND)=489.472 E(ANGL)=122.236 | | E(DIHE)=956.614 E(IMPR)=48.622 E(VDW )=1281.255 E(ELEC)=-18388.390 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15446.427 grad(E)=11.167 E(BOND)=481.628 E(ANGL)=121.573 | | E(DIHE)=956.549 E(IMPR)=48.314 E(VDW )=1279.690 E(ELEC)=-18389.063 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=49.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15536.553 grad(E)=8.938 E(BOND)=421.162 E(ANGL)=116.602 | | E(DIHE)=955.957 E(IMPR)=45.616 E(VDW )=1265.821 E(ELEC)=-18395.120 | | E(HARM)=0.048 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=48.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15690.262 grad(E)=5.231 E(BOND)=358.426 E(ANGL)=114.144 | | E(DIHE)=953.665 E(IMPR)=36.707 E(VDW )=1215.952 E(ELEC)=-18418.393 | | E(HARM)=0.952 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=44.897 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15779.417 grad(E)=3.884 E(BOND)=353.440 E(ANGL)=110.339 | | E(DIHE)=951.746 E(IMPR)=27.930 E(VDW )=1179.567 E(ELEC)=-18446.998 | | E(HARM)=1.430 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=40.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15852.615 grad(E)=5.472 E(BOND)=418.214 E(ANGL)=114.652 | | E(DIHE)=947.931 E(IMPR)=18.150 E(VDW )=1113.714 E(ELEC)=-18503.888 | | E(HARM)=3.484 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=32.354 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-16008.369 grad(E)=5.417 E(BOND)=456.170 E(ANGL)=134.232 | | E(DIHE)=940.945 E(IMPR)=19.604 E(VDW )=1016.363 E(ELEC)=-18613.229 | | E(HARM)=10.146 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=20.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16008.590 grad(E)=5.195 E(BOND)=450.745 E(ANGL)=132.510 | | E(DIHE)=941.194 E(IMPR)=19.442 E(VDW )=1019.520 E(ELEC)=-18609.261 | | E(HARM)=9.809 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=20.997 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-16118.151 grad(E)=5.578 E(BOND)=467.791 E(ANGL)=166.242 | | E(DIHE)=933.485 E(IMPR)=24.181 E(VDW )=939.918 E(ELEC)=-18696.059 | | E(HARM)=20.634 E(CDIH)=11.486 E(NCS )=0.000 E(NOE )=14.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16119.737 grad(E)=5.075 E(BOND)=456.817 E(ANGL)=160.768 | | E(DIHE)=934.275 E(IMPR)=23.451 E(VDW )=947.502 E(ELEC)=-18686.867 | | E(HARM)=19.221 E(CDIH)=10.338 E(NCS )=0.000 E(NOE )=14.758 | | 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 574894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-16223.752 grad(E)=4.640 E(BOND)=424.367 E(ANGL)=190.700 | | E(DIHE)=928.158 E(IMPR)=29.659 E(VDW )=890.662 E(ELEC)=-18739.520 | | E(HARM)=30.825 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=11.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16224.080 grad(E)=4.385 E(BOND)=421.510 E(ANGL)=188.470 | | E(DIHE)=928.467 E(IMPR)=29.267 E(VDW )=893.424 E(ELEC)=-18736.741 | | E(HARM)=30.112 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=11.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-16318.433 grad(E)=3.348 E(BOND)=385.030 E(ANGL)=219.590 | | E(DIHE)=923.962 E(IMPR)=37.238 E(VDW )=848.727 E(ELEC)=-18799.267 | | E(HARM)=45.470 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=9.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16322.580 grad(E)=4.048 E(BOND)=388.330 E(ANGL)=231.548 | | E(DIHE)=922.921 E(IMPR)=39.712 E(VDW )=838.463 E(ELEC)=-18815.404 | | E(HARM)=50.168 E(CDIH)=11.986 E(NCS )=0.000 E(NOE )=9.696 | | 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= 0.0006 ----------------------- | Etotal =-16400.171 grad(E)=4.157 E(BOND)=377.764 E(ANGL)=253.893 | | E(DIHE)=919.968 E(IMPR)=49.468 E(VDW )=797.459 E(ELEC)=-18885.690 | | E(HARM)=71.394 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16400.580 grad(E)=3.872 E(BOND)=374.489 E(ANGL)=251.584 | | E(DIHE)=920.149 E(IMPR)=48.741 E(VDW )=799.957 E(ELEC)=-18880.961 | | E(HARM)=69.792 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-16480.411 grad(E)=3.160 E(BOND)=373.023 E(ANGL)=235.525 | | E(DIHE)=918.932 E(IMPR)=51.310 E(VDW )=778.835 E(ELEC)=-18932.673 | | E(HARM)=83.316 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=9.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16481.531 grad(E)=3.538 E(BOND)=379.061 E(ANGL)=235.272 | | E(DIHE)=918.776 E(IMPR)=51.745 E(VDW )=776.330 E(ELEC)=-18939.513 | | E(HARM)=85.343 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=9.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16554.272 grad(E)=3.526 E(BOND)=383.109 E(ANGL)=222.602 | | E(DIHE)=918.507 E(IMPR)=52.457 E(VDW )=769.204 E(ELEC)=-19013.479 | | E(HARM)=100.218 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=10.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16554.730 grad(E)=3.827 E(BOND)=387.322 E(ANGL)=222.945 | | E(DIHE)=918.493 E(IMPR)=52.579 E(VDW )=768.746 E(ELEC)=-19019.847 | | E(HARM)=101.648 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=10.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16621.589 grad(E)=3.515 E(BOND)=393.863 E(ANGL)=214.091 | | E(DIHE)=918.386 E(IMPR)=55.097 E(VDW )=763.946 E(ELEC)=-19106.166 | | E(HARM)=122.995 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=12.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16622.158 grad(E)=3.203 E(BOND)=389.039 E(ANGL)=213.522 | | E(DIHE)=918.385 E(IMPR)=54.807 E(VDW )=764.161 E(ELEC)=-19098.905 | | E(HARM)=121.017 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=12.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16675.568 grad(E)=2.839 E(BOND)=393.636 E(ANGL)=200.681 | | E(DIHE)=918.246 E(IMPR)=53.478 E(VDW )=763.713 E(ELEC)=-19155.047 | | E(HARM)=133.531 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=13.447 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16676.402 grad(E)=3.206 E(BOND)=399.220 E(ANGL)=200.147 | | E(DIHE)=918.235 E(IMPR)=53.363 E(VDW )=763.803 E(ELEC)=-19163.002 | | E(HARM)=135.473 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=13.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16734.559 grad(E)=3.166 E(BOND)=418.552 E(ANGL)=200.704 | | E(DIHE)=917.767 E(IMPR)=54.967 E(VDW )=763.241 E(ELEC)=-19261.725 | | E(HARM)=155.100 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=14.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16734.802 grad(E)=3.379 E(BOND)=422.384 E(ANGL)=201.622 | | E(DIHE)=917.738 E(IMPR)=55.123 E(VDW )=763.313 E(ELEC)=-19268.578 | | E(HARM)=156.579 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=14.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16793.018 grad(E)=3.254 E(BOND)=419.753 E(ANGL)=199.775 | | E(DIHE)=916.152 E(IMPR)=56.903 E(VDW )=762.885 E(ELEC)=-19350.550 | | E(HARM)=180.851 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=15.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16793.022 grad(E)=3.230 E(BOND)=419.490 E(ANGL)=199.696 | | E(DIHE)=916.163 E(IMPR)=56.883 E(VDW )=762.875 E(ELEC)=-19349.927 | | E(HARM)=180.651 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=15.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16842.545 grad(E)=3.298 E(BOND)=405.891 E(ANGL)=197.965 | | E(DIHE)=914.810 E(IMPR)=54.613 E(VDW )=767.292 E(ELEC)=-19400.735 | | E(HARM)=197.525 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=16.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16842.683 grad(E)=3.136 E(BOND)=404.707 E(ANGL)=197.565 | | E(DIHE)=914.876 E(IMPR)=54.702 E(VDW )=767.006 E(ELEC)=-19398.187 | | E(HARM)=196.608 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=16.713 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16889.107 grad(E)=2.915 E(BOND)=389.874 E(ANGL)=206.317 | | E(DIHE)=914.054 E(IMPR)=53.929 E(VDW )=778.979 E(ELEC)=-19462.461 | | E(HARM)=210.333 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=17.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16889.110 grad(E)=2.894 E(BOND)=389.744 E(ANGL)=206.172 | | E(DIHE)=914.060 E(IMPR)=53.932 E(VDW )=778.881 E(ELEC)=-19461.977 | | E(HARM)=210.221 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=17.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16929.784 grad(E)=2.725 E(BOND)=373.958 E(ANGL)=200.401 | | E(DIHE)=913.021 E(IMPR)=53.201 E(VDW )=791.949 E(ELEC)=-19504.525 | | E(HARM)=222.108 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=17.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16929.813 grad(E)=2.798 E(BOND)=374.324 E(ANGL)=200.426 | | E(DIHE)=912.993 E(IMPR)=53.189 E(VDW )=792.332 E(ELEC)=-19505.691 | | E(HARM)=222.461 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=17.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16973.800 grad(E)=2.608 E(BOND)=376.858 E(ANGL)=193.559 | | E(DIHE)=911.010 E(IMPR)=52.277 E(VDW )=801.594 E(ELEC)=-19563.079 | | E(HARM)=234.107 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=17.206 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16974.902 grad(E)=3.050 E(BOND)=382.126 E(ANGL)=193.864 | | E(DIHE)=910.657 E(IMPR)=52.171 E(VDW )=803.517 E(ELEC)=-19573.773 | | E(HARM)=236.496 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=17.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-17019.674 grad(E)=2.783 E(BOND)=414.981 E(ANGL)=208.551 | | E(DIHE)=907.924 E(IMPR)=52.958 E(VDW )=812.060 E(ELEC)=-19692.808 | | E(HARM)=256.730 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=16.250 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17019.679 grad(E)=2.753 E(BOND)=414.282 E(ANGL)=208.258 | | E(DIHE)=907.953 E(IMPR)=52.945 E(VDW )=811.949 E(ELEC)=-19691.473 | | E(HARM)=256.487 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=16.258 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-17057.095 grad(E)=2.623 E(BOND)=424.321 E(ANGL)=210.938 | | E(DIHE)=905.467 E(IMPR)=54.727 E(VDW )=817.369 E(ELEC)=-19764.806 | | E(HARM)=276.655 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=15.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17057.206 grad(E)=2.764 E(BOND)=426.349 E(ANGL)=211.502 | | E(DIHE)=905.328 E(IMPR)=54.852 E(VDW )=817.745 E(ELEC)=-19769.055 | | E(HARM)=277.884 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=15.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17335.090 grad(E)=2.838 E(BOND)=426.349 E(ANGL)=211.502 | | E(DIHE)=905.328 E(IMPR)=54.852 E(VDW )=817.745 E(ELEC)=-19769.055 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=15.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.924 grad(E)=2.224 E(BOND)=419.321 E(ANGL)=210.485 | | E(DIHE)=905.147 E(IMPR)=54.932 E(VDW )=817.286 E(ELEC)=-19769.059 | | E(HARM)=0.005 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=15.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17356.530 grad(E)=1.958 E(BOND)=410.818 E(ANGL)=208.630 | | E(DIHE)=904.558 E(IMPR)=55.212 E(VDW )=815.820 E(ELEC)=-19769.072 | | E(HARM)=0.088 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=15.140 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17372.893 grad(E)=1.483 E(BOND)=397.937 E(ANGL)=204.508 | | E(DIHE)=904.257 E(IMPR)=55.362 E(VDW )=815.457 E(ELEC)=-19767.605 | | E(HARM)=0.194 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=15.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17382.254 grad(E)=2.253 E(BOND)=389.719 E(ANGL)=201.053 | | E(DIHE)=903.845 E(IMPR)=55.688 E(VDW )=815.086 E(ELEC)=-19765.394 | | E(HARM)=0.544 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=15.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17410.079 grad(E)=2.101 E(BOND)=372.126 E(ANGL)=196.768 | | E(DIHE)=903.486 E(IMPR)=56.987 E(VDW )=815.535 E(ELEC)=-19774.998 | | E(HARM)=1.720 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=15.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.256 grad(E)=2.275 E(BOND)=372.044 E(ANGL)=196.970 | | E(DIHE)=903.465 E(IMPR)=57.121 E(VDW )=815.612 E(ELEC)=-19775.829 | | E(HARM)=1.863 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=15.538 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17437.532 grad(E)=2.369 E(BOND)=374.534 E(ANGL)=203.538 | | E(DIHE)=902.003 E(IMPR)=59.352 E(VDW )=814.484 E(ELEC)=-19814.888 | | E(HARM)=4.343 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=15.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17437.552 grad(E)=2.306 E(BOND)=373.979 E(ANGL)=203.185 | | E(DIHE)=902.040 E(IMPR)=59.283 E(VDW )=814.497 E(ELEC)=-19813.840 | | E(HARM)=4.259 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=15.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17465.417 grad(E)=2.167 E(BOND)=390.900 E(ANGL)=210.518 | | E(DIHE)=900.633 E(IMPR)=61.925 E(VDW )=816.814 E(ELEC)=-19872.252 | | E(HARM)=7.845 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=15.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17465.436 grad(E)=2.224 E(BOND)=391.881 E(ANGL)=210.858 | | E(DIHE)=900.596 E(IMPR)=62.004 E(VDW )=816.895 E(ELEC)=-19873.830 | | E(HARM)=7.962 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=15.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17491.734 grad(E)=2.271 E(BOND)=413.125 E(ANGL)=218.059 | | E(DIHE)=899.611 E(IMPR)=65.133 E(VDW )=822.906 E(ELEC)=-19940.463 | | E(HARM)=12.688 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=15.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-17491.737 grad(E)=2.295 E(BOND)=413.567 E(ANGL)=218.182 | | E(DIHE)=899.601 E(IMPR)=65.169 E(VDW )=822.978 E(ELEC)=-19941.190 | | E(HARM)=12.748 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=15.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17521.685 grad(E)=2.097 E(BOND)=428.188 E(ANGL)=227.714 | | E(DIHE)=897.298 E(IMPR)=67.962 E(VDW )=829.408 E(ELEC)=-20007.893 | | E(HARM)=19.028 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=14.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17522.379 grad(E)=2.430 E(BOND)=433.977 E(ANGL)=230.258 | | E(DIHE)=896.898 E(IMPR)=68.495 E(VDW )=830.678 E(ELEC)=-20019.764 | | E(HARM)=20.329 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=14.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17558.305 grad(E)=2.378 E(BOND)=435.797 E(ANGL)=242.520 | | E(DIHE)=894.223 E(IMPR)=71.266 E(VDW )=840.459 E(ELEC)=-20088.937 | | E(HARM)=30.015 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=13.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17559.271 grad(E)=2.802 E(BOND)=440.289 E(ANGL)=246.043 | | E(DIHE)=893.725 E(IMPR)=71.841 E(VDW )=842.509 E(ELEC)=-20102.380 | | E(HARM)=32.187 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=13.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17596.728 grad(E)=2.683 E(BOND)=432.458 E(ANGL)=262.754 | | E(DIHE)=891.328 E(IMPR)=74.652 E(VDW )=855.200 E(ELEC)=-20176.668 | | E(HARM)=47.311 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=13.064 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.738 grad(E)=2.726 E(BOND)=432.778 E(ANGL)=263.120 | | E(DIHE)=891.291 E(IMPR)=74.701 E(VDW )=855.420 E(ELEC)=-20177.880 | | E(HARM)=47.587 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=13.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17642.748 grad(E)=2.223 E(BOND)=410.199 E(ANGL)=273.800 | | E(DIHE)=888.792 E(IMPR)=76.183 E(VDW )=868.057 E(ELEC)=-20240.869 | | E(HARM)=65.088 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=13.036 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17647.124 grad(E)=2.915 E(BOND)=410.445 E(ANGL)=280.939 | | E(DIHE)=887.789 E(IMPR)=76.909 E(VDW )=873.827 E(ELEC)=-20267.516 | | E(HARM)=73.440 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=13.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-17682.983 grad(E)=3.715 E(BOND)=407.248 E(ANGL)=290.100 | | E(DIHE)=884.501 E(IMPR)=76.400 E(VDW )=897.383 E(ELEC)=-20359.708 | | E(HARM)=104.711 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=13.378 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-17686.133 grad(E)=2.835 E(BOND)=399.678 E(ANGL)=286.372 | | E(DIHE)=885.216 E(IMPR)=76.451 E(VDW )=891.883 E(ELEC)=-20339.064 | | E(HARM)=97.170 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=13.285 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17732.644 grad(E)=2.390 E(BOND)=394.027 E(ANGL)=280.825 | | E(DIHE)=882.931 E(IMPR)=75.203 E(VDW )=911.050 E(ELEC)=-20415.629 | | E(HARM)=122.498 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=13.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17735.968 grad(E)=3.062 E(BOND)=401.314 E(ANGL)=280.849 | | E(DIHE)=882.162 E(IMPR)=74.862 E(VDW )=918.184 E(ELEC)=-20442.696 | | E(HARM)=132.270 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=13.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17782.868 grad(E)=3.065 E(BOND)=420.123 E(ANGL)=269.373 | | E(DIHE)=879.422 E(IMPR)=72.584 E(VDW )=944.771 E(ELEC)=-20559.490 | | E(HARM)=172.727 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=14.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17783.056 grad(E)=2.880 E(BOND)=416.952 E(ANGL)=269.545 | | E(DIHE)=879.574 E(IMPR)=72.692 E(VDW )=943.085 E(ELEC)=-20552.490 | | E(HARM)=170.127 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=14.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17819.237 grad(E)=2.713 E(BOND)=440.296 E(ANGL)=260.979 | | E(DIHE)=877.333 E(IMPR)=70.812 E(VDW )=963.513 E(ELEC)=-20655.701 | | E(HARM)=205.680 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=15.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17819.862 grad(E)=2.381 E(BOND)=434.124 E(ANGL)=261.179 | | E(DIHE)=877.575 E(IMPR)=70.990 E(VDW )=961.016 E(ELEC)=-20643.738 | | E(HARM)=201.346 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=14.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17846.539 grad(E)=2.048 E(BOND)=445.717 E(ANGL)=251.407 | | E(DIHE)=876.704 E(IMPR)=70.308 E(VDW )=971.170 E(ELEC)=-20702.046 | | E(HARM)=222.460 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=15.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17846.655 grad(E)=2.185 E(BOND)=447.825 E(ANGL)=250.979 | | E(DIHE)=876.646 E(IMPR)=70.272 E(VDW )=971.926 E(ELEC)=-20706.172 | | E(HARM)=224.012 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=15.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17871.514 grad(E)=1.978 E(BOND)=444.565 E(ANGL)=242.352 | | E(DIHE)=875.081 E(IMPR)=70.036 E(VDW )=981.563 E(ELEC)=-20746.923 | | E(HARM)=242.836 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=16.723 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17871.757 grad(E)=2.183 E(BOND)=445.975 E(ANGL)=241.872 | | E(DIHE)=874.912 E(IMPR)=70.029 E(VDW )=982.673 E(ELEC)=-20751.384 | | E(HARM)=244.975 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=16.838 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17895.894 grad(E)=2.151 E(BOND)=427.620 E(ANGL)=236.975 | | E(DIHE)=872.741 E(IMPR)=71.057 E(VDW )=993.839 E(ELEC)=-20784.250 | | E(HARM)=265.582 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=17.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17895.932 grad(E)=2.067 E(BOND)=427.644 E(ANGL)=236.972 | | E(DIHE)=872.822 E(IMPR)=71.010 E(VDW )=993.391 E(ELEC)=-20783.002 | | E(HARM)=264.769 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=17.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17915.359 grad(E)=2.031 E(BOND)=410.025 E(ANGL)=238.731 | | E(DIHE)=871.098 E(IMPR)=72.360 E(VDW )=1002.430 E(ELEC)=-20812.522 | | E(HARM)=282.195 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=18.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17915.563 grad(E)=1.836 E(BOND)=410.193 E(ANGL)=238.230 | | E(DIHE)=871.252 E(IMPR)=72.220 E(VDW )=1001.542 E(ELEC)=-20809.779 | | E(HARM)=280.518 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=18.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17933.129 grad(E)=1.726 E(BOND)=407.722 E(ANGL)=240.549 | | E(DIHE)=869.707 E(IMPR)=73.497 E(VDW )=1004.085 E(ELEC)=-20840.053 | | E(HARM)=291.732 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=17.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17933.458 grad(E)=1.968 E(BOND)=409.132 E(ANGL)=241.255 | | E(DIHE)=869.473 E(IMPR)=73.716 E(VDW )=1004.537 E(ELEC)=-20844.813 | | E(HARM)=293.557 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=17.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17955.205 grad(E)=1.748 E(BOND)=419.033 E(ANGL)=245.149 | | E(DIHE)=867.526 E(IMPR)=75.430 E(VDW )=1002.415 E(ELEC)=-20888.349 | | E(HARM)=304.959 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=16.587 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06813 -21.66563 32.86595 velocity [A/ps] : 0.00702 -0.01658 0.01713 ang. mom. [amu A/ps] : -11560.15764 -99886.45807 -88293.58425 kin. ener. [Kcal/mol] : 0.22180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06813 -21.66563 32.86595 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)=-16473.868 E(kin)=1786.296 temperature=99.662 | | Etotal =-18260.164 grad(E)=1.838 E(BOND)=419.033 E(ANGL)=245.149 | | E(DIHE)=867.526 E(IMPR)=75.430 E(VDW )=1002.415 E(ELEC)=-20888.349 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=16.587 | | 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 576997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14807.087 E(kin)=1577.214 temperature=87.997 | | Etotal =-16384.301 grad(E)=16.110 E(BOND)=991.228 E(ANGL)=625.128 | | E(DIHE)=861.210 E(IMPR)=91.594 E(VDW )=981.045 E(ELEC)=-20550.902 | | E(HARM)=594.423 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=17.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15442.647 E(kin)=1522.875 temperature=84.965 | | Etotal =-16965.521 grad(E)=13.354 E(BOND)=771.925 E(ANGL)=515.030 | | E(DIHE)=863.055 E(IMPR)=86.368 E(VDW )=1027.576 E(ELEC)=-20696.971 | | E(HARM)=442.533 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=20.469 | | 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)=527.634 E(kin)=177.601 temperature=9.909 | | Etotal =434.608 grad(E)=2.329 E(BOND)=102.904 E(ANGL)=86.318 | | E(DIHE)=4.756 E(IMPR)=5.785 E(VDW )=30.527 E(ELEC)=129.165 | | E(HARM)=201.103 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=2.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14984.947 E(kin)=1813.664 temperature=101.189 | | Etotal =-16798.611 grad(E)=15.545 E(BOND)=764.478 E(ANGL)=610.284 | | E(DIHE)=856.699 E(IMPR)=86.268 E(VDW )=1071.830 E(ELEC)=-20734.177 | | E(HARM)=519.687 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=21.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14851.900 E(kin)=1830.269 temperature=102.116 | | Etotal =-16682.169 grad(E)=14.690 E(BOND)=824.825 E(ANGL)=578.996 | | E(DIHE)=855.051 E(IMPR)=92.844 E(VDW )=1030.895 E(ELEC)=-20686.760 | | E(HARM)=595.665 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=21.918 | | 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)=65.703 E(kin)=125.961 temperature=7.028 | | Etotal =143.884 grad(E)=1.529 E(BOND)=90.255 E(ANGL)=64.364 | | E(DIHE)=2.749 E(IMPR)=3.067 E(VDW )=23.373 E(ELEC)=80.071 | | E(HARM)=37.666 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=1.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15147.273 E(kin)=1676.572 temperature=93.541 | | Etotal =-16823.845 grad(E)=14.022 E(BOND)=798.375 E(ANGL)=547.013 | | E(DIHE)=859.053 E(IMPR)=89.606 E(VDW )=1029.236 E(ELEC)=-20691.865 | | E(HARM)=519.099 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=21.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=478.124 E(kin)=217.548 temperature=12.138 | | Etotal =353.363 grad(E)=2.080 E(BOND)=100.336 E(ANGL)=82.581 | | E(DIHE)=5.577 E(IMPR)=5.650 E(VDW )=27.237 E(ELEC)=107.580 | | E(HARM)=163.686 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15025.646 E(kin)=1896.512 temperature=105.812 | | Etotal =-16922.158 grad(E)=13.456 E(BOND)=748.431 E(ANGL)=509.835 | | E(DIHE)=871.151 E(IMPR)=91.367 E(VDW )=979.540 E(ELEC)=-20679.052 | | E(HARM)=528.938 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=22.650 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14997.903 E(kin)=1801.899 temperature=100.533 | | Etotal =-16799.802 grad(E)=14.310 E(BOND)=804.513 E(ANGL)=554.381 | | E(DIHE)=862.760 E(IMPR)=88.936 E(VDW )=1046.188 E(ELEC)=-20705.488 | | E(HARM)=522.969 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=21.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.803 E(kin)=107.223 temperature=5.982 | | Etotal =104.484 grad(E)=1.330 E(BOND)=84.353 E(ANGL)=44.787 | | E(DIHE)=4.351 E(IMPR)=1.950 E(VDW )=24.633 E(ELEC)=37.931 | | E(HARM)=10.456 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15097.483 E(kin)=1718.348 temperature=95.871 | | Etotal =-16815.831 grad(E)=14.118 E(BOND)=800.421 E(ANGL)=549.469 | | E(DIHE)=860.289 E(IMPR)=89.383 E(VDW )=1034.886 E(ELEC)=-20696.406 | | E(HARM)=520.389 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=21.135 | | 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 150 steps ----------------------- | E(kin)+E(total)=396.835 E(kin)=197.165 temperature=11.000 | | Etotal =294.977 grad(E)=1.869 E(BOND)=95.350 E(ANGL)=72.299 | | E(DIHE)=5.486 E(IMPR)=4.759 E(VDW )=27.581 E(ELEC)=90.755 | | E(HARM)=133.797 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=2.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15135.231 E(kin)=1716.552 temperature=95.771 | | Etotal =-16851.782 grad(E)=14.736 E(BOND)=841.024 E(ANGL)=556.969 | | E(DIHE)=869.562 E(IMPR)=90.699 E(VDW )=1036.512 E(ELEC)=-20800.053 | | E(HARM)=527.190 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=23.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15103.876 E(kin)=1808.230 temperature=100.886 | | Etotal =-16912.106 grad(E)=14.142 E(BOND)=782.897 E(ANGL)=551.064 | | E(DIHE)=871.412 E(IMPR)=92.947 E(VDW )=997.810 E(ELEC)=-20764.106 | | E(HARM)=530.173 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=21.043 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.965 E(kin)=73.472 temperature=4.099 | | Etotal =68.476 grad(E)=0.752 E(BOND)=66.475 E(ANGL)=26.307 | | E(DIHE)=1.321 E(IMPR)=1.043 E(VDW )=23.063 E(ELEC)=48.537 | | E(HARM)=8.647 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.041 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15099.081 E(kin)=1740.818 temperature=97.125 | | Etotal =-16839.900 grad(E)=14.124 E(BOND)=796.040 E(ANGL)=549.868 | | E(DIHE)=863.070 E(IMPR)=90.274 E(VDW )=1025.617 E(ELEC)=-20713.331 | | E(HARM)=522.835 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=21.112 | | 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 200 steps ----------------------- | E(kin)+E(total)=343.945 E(kin)=178.941 temperature=9.984 | | Etotal =261.091 grad(E)=1.662 E(BOND)=89.337 E(ANGL)=63.983 | | E(DIHE)=6.798 E(IMPR)=4.432 E(VDW )=31.004 E(ELEC)=87.325 | | E(HARM)=116.030 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06978 -21.66639 32.86886 velocity [A/ps] : 0.00535 0.00517 -0.00051 ang. mom. [amu A/ps] :-133543.71943 -95667.38065 -38477.04032 kin. ener. [Kcal/mol] : 0.01995 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06978 -21.66639 32.86886 velocity [A/ps] : 0.01885 -0.00428 -0.01134 ang. mom. [amu A/ps] :-162275.69156 63740.51924 150307.15937 kin. ener. [Kcal/mol] : 0.18040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06978 -21.66639 32.86886 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)=-13771.931 E(kin)=3607.041 temperature=201.247 | | Etotal =-17378.972 grad(E)=14.482 E(BOND)=841.024 E(ANGL)=556.969 | | E(DIHE)=869.562 E(IMPR)=90.699 E(VDW )=1036.512 E(ELEC)=-20800.053 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=23.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11415.199 E(kin)=3373.835 temperature=188.236 | | Etotal =-14789.034 grad(E)=23.384 E(BOND)=1536.500 E(ANGL)=1003.535 | | E(DIHE)=860.112 E(IMPR)=107.717 E(VDW )=959.235 E(ELEC)=-20379.678 | | E(HARM)=1084.319 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=33.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12368.039 E(kin)=3199.214 temperature=178.493 | | Etotal =-15567.253 grad(E)=21.098 E(BOND)=1287.244 E(ANGL)=890.378 | | E(DIHE)=865.804 E(IMPR)=98.775 E(VDW )=1053.532 E(ELEC)=-20643.381 | | E(HARM)=844.692 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=29.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=762.806 E(kin)=213.137 temperature=11.891 | | Etotal =650.477 grad(E)=1.855 E(BOND)=124.435 E(ANGL)=108.063 | | E(DIHE)=2.261 E(IMPR)=6.454 E(VDW )=75.988 E(ELEC)=187.414 | | E(HARM)=369.778 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11507.615 E(kin)=3588.323 temperature=200.202 | | Etotal =-15095.938 grad(E)=23.367 E(BOND)=1348.341 E(ANGL)=1048.866 | | E(DIHE)=864.832 E(IMPR)=99.086 E(VDW )=1149.499 E(ELEC)=-20614.286 | | E(HARM)=967.365 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=34.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11433.822 E(kin)=3607.375 temperature=201.265 | | Etotal =-15041.197 grad(E)=22.656 E(BOND)=1399.365 E(ANGL)=989.596 | | E(DIHE)=859.414 E(IMPR)=111.056 E(VDW )=1041.902 E(ELEC)=-20485.171 | | E(HARM)=1009.656 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=25.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.414 E(kin)=124.980 temperature=6.973 | | Etotal =128.856 grad(E)=1.162 E(BOND)=89.654 E(ANGL)=75.348 | | E(DIHE)=1.660 E(IMPR)=6.157 E(VDW )=47.569 E(ELEC)=69.610 | | E(HARM)=22.704 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11900.930 E(kin)=3403.295 temperature=189.879 | | Etotal =-15304.225 grad(E)=21.877 E(BOND)=1343.304 E(ANGL)=939.987 | | E(DIHE)=862.609 E(IMPR)=104.916 E(VDW )=1047.717 E(ELEC)=-20564.276 | | E(HARM)=927.174 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=27.757 | | 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 100 steps ----------------------- | E(kin)+E(total)=713.996 E(kin)=268.649 temperature=14.989 | | Etotal =537.630 grad(E)=1.733 E(BOND)=122.081 E(ANGL)=105.539 | | E(DIHE)=3.761 E(IMPR)=8.803 E(VDW )=63.658 E(ELEC)=161.995 | | E(HARM)=274.643 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=3.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11410.660 E(kin)=3575.613 temperature=199.493 | | Etotal =-14986.273 grad(E)=22.486 E(BOND)=1397.615 E(ANGL)=983.369 | | E(DIHE)=866.181 E(IMPR)=104.307 E(VDW )=986.857 E(ELEC)=-20356.097 | | E(HARM)=1002.256 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=23.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11485.521 E(kin)=3567.178 temperature=199.023 | | Etotal =-15052.699 grad(E)=22.542 E(BOND)=1384.029 E(ANGL)=984.937 | | E(DIHE)=866.322 E(IMPR)=100.741 E(VDW )=1076.928 E(ELEC)=-20454.649 | | E(HARM)=953.165 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=28.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.164 E(kin)=102.364 temperature=5.711 | | Etotal =107.484 grad(E)=0.915 E(BOND)=76.386 E(ANGL)=57.122 | | E(DIHE)=3.246 E(IMPR)=2.630 E(VDW )=59.492 E(ELEC)=74.978 | | E(HARM)=26.510 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=3.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11762.461 E(kin)=3457.922 temperature=192.927 | | Etotal =-15220.383 grad(E)=22.099 E(BOND)=1356.879 E(ANGL)=954.970 | | E(DIHE)=863.846 E(IMPR)=103.524 E(VDW )=1057.454 E(ELEC)=-20527.734 | | E(HARM)=935.837 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=28.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=615.233 E(kin)=239.950 temperature=13.387 | | Etotal =458.920 grad(E)=1.542 E(BOND)=110.677 E(ANGL)=94.670 | | E(DIHE)=4.001 E(IMPR)=7.605 E(VDW )=63.804 E(ELEC)=148.457 | | E(HARM)=225.101 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=3.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11626.746 E(kin)=3703.545 temperature=206.631 | | Etotal =-15330.291 grad(E)=21.219 E(BOND)=1291.031 E(ANGL)=905.206 | | E(DIHE)=870.970 E(IMPR)=105.697 E(VDW )=1056.995 E(ELEC)=-20488.727 | | E(HARM)=889.213 E(CDIH)=13.511 E(NCS )=0.000 E(NOE )=25.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11510.269 E(kin)=3624.132 temperature=202.200 | | Etotal =-15134.401 grad(E)=22.467 E(BOND)=1386.363 E(ANGL)=968.916 | | E(DIHE)=871.180 E(IMPR)=104.989 E(VDW )=1049.632 E(ELEC)=-20497.522 | | E(HARM)=948.370 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=27.054 | | 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)=63.980 E(kin)=77.998 temperature=4.352 | | Etotal =100.365 grad(E)=0.692 E(BOND)=70.271 E(ANGL)=45.011 | | E(DIHE)=4.376 E(IMPR)=1.806 E(VDW )=38.837 E(ELEC)=75.790 | | E(HARM)=39.738 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11699.413 E(kin)=3499.475 temperature=195.245 | | Etotal =-15198.887 grad(E)=22.191 E(BOND)=1364.250 E(ANGL)=958.457 | | E(DIHE)=865.680 E(IMPR)=103.890 E(VDW )=1055.499 E(ELEC)=-20520.181 | | E(HARM)=938.971 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=27.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=544.823 E(kin)=223.345 temperature=12.461 | | Etotal =402.318 grad(E)=1.389 E(BOND)=102.881 E(ANGL)=85.233 | | E(DIHE)=5.184 E(IMPR)=6.678 E(VDW )=58.666 E(ELEC)=134.673 | | E(HARM)=196.028 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=3.400 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06530 -21.66491 32.86542 velocity [A/ps] : 0.03177 0.00258 -0.02584 ang. mom. [amu A/ps] : 128995.94029 -72535.77289 51551.95243 kin. ener. [Kcal/mol] : 0.60500 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06530 -21.66491 32.86542 velocity [A/ps] : 0.00300 0.02549 0.00366 ang. mom. [amu A/ps] : -41059.37148 54518.54358 88900.87698 kin. ener. [Kcal/mol] : 0.24155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06530 -21.66491 32.86542 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)=-10787.144 E(kin)=5432.360 temperature=303.086 | | Etotal =-16219.505 grad(E)=20.833 E(BOND)=1291.031 E(ANGL)=905.206 | | E(DIHE)=870.970 E(IMPR)=105.697 E(VDW )=1056.995 E(ELEC)=-20488.727 | | E(HARM)=0.000 E(CDIH)=13.511 E(NCS )=0.000 E(NOE )=25.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7727.329 E(kin)=5135.177 temperature=286.506 | | Etotal =-12862.506 grad(E)=29.468 E(BOND)=2182.195 E(ANGL)=1451.205 | | E(DIHE)=862.968 E(IMPR)=126.206 E(VDW )=922.462 E(ELEC)=-19928.472 | | E(HARM)=1476.412 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=32.897 | | 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)=-8982.083 E(kin)=4875.356 temperature=272.010 | | Etotal =-13857.439 grad(E)=27.115 E(BOND)=1869.927 E(ANGL)=1300.486 | | E(DIHE)=868.088 E(IMPR)=115.095 E(VDW )=1052.204 E(ELEC)=-20250.852 | | E(HARM)=1148.045 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=30.315 | | 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)=1005.549 E(kin)=263.067 temperature=14.677 | | Etotal =866.005 grad(E)=1.800 E(BOND)=164.702 E(ANGL)=133.353 | | E(DIHE)=4.176 E(IMPR)=6.348 E(VDW )=88.151 E(ELEC)=230.425 | | E(HARM)=494.942 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7842.846 E(kin)=5409.408 temperature=301.806 | | Etotal =-13252.255 grad(E)=29.784 E(BOND)=2056.221 E(ANGL)=1474.041 | | E(DIHE)=864.905 E(IMPR)=124.039 E(VDW )=1162.602 E(ELEC)=-20301.117 | | E(HARM)=1322.799 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=37.184 | | 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)=-7751.644 E(kin)=5404.998 temperature=301.560 | | Etotal =-13156.642 grad(E)=28.791 E(BOND)=2044.834 E(ANGL)=1425.622 | | E(DIHE)=864.105 E(IMPR)=125.575 E(VDW )=1038.998 E(ELEC)=-20056.961 | | E(HARM)=1359.012 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=32.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.994 E(kin)=120.882 temperature=6.744 | | Etotal =130.606 grad(E)=0.936 E(BOND)=98.187 E(ANGL)=82.868 | | E(DIHE)=2.010 E(IMPR)=2.738 E(VDW )=73.032 E(ELEC)=124.366 | | E(HARM)=35.785 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=1.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8366.864 E(kin)=5140.177 temperature=286.785 | | Etotal =-13507.041 grad(E)=27.953 E(BOND)=1957.381 E(ANGL)=1363.054 | | E(DIHE)=866.096 E(IMPR)=120.335 E(VDW )=1045.601 E(ELEC)=-20153.906 | | E(HARM)=1253.529 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=31.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=940.759 E(kin)=334.721 temperature=18.675 | | Etotal =711.541 grad(E)=1.661 E(BOND)=161.344 E(ANGL)=127.435 | | E(DIHE)=3.835 E(IMPR)=7.166 E(VDW )=81.214 E(ELEC)=208.997 | | E(HARM)=366.403 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=2.301 | | 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 578851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7799.290 E(kin)=5396.913 temperature=301.109 | | Etotal =-13196.203 grad(E)=28.337 E(BOND)=1980.828 E(ANGL)=1415.023 | | E(DIHE)=865.221 E(IMPR)=119.982 E(VDW )=990.697 E(ELEC)=-19976.678 | | E(HARM)=1359.584 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=38.900 | | 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)=-7887.285 E(kin)=5366.749 temperature=299.426 | | Etotal =-13254.034 grad(E)=28.560 E(BOND)=2010.441 E(ANGL)=1415.451 | | E(DIHE)=864.329 E(IMPR)=120.327 E(VDW )=1070.693 E(ELEC)=-20142.436 | | E(HARM)=1359.688 E(CDIH)=10.750 E(NCS )=0.000 E(NOE )=36.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.396 E(kin)=118.137 temperature=6.591 | | Etotal =126.121 grad(E)=0.920 E(BOND)=81.521 E(ANGL)=72.290 | | E(DIHE)=2.139 E(IMPR)=2.624 E(VDW )=57.468 E(ELEC)=82.154 | | E(HARM)=25.061 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8207.004 E(kin)=5215.701 temperature=290.998 | | Etotal =-13422.705 grad(E)=28.155 E(BOND)=1975.067 E(ANGL)=1380.520 | | E(DIHE)=865.507 E(IMPR)=120.332 E(VDW )=1053.965 E(ELEC)=-20150.083 | | E(HARM)=1288.915 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=33.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=800.980 E(kin)=301.251 temperature=16.808 | | Etotal =597.540 grad(E)=1.484 E(BOND)=142.111 E(ANGL)=114.798 | | E(DIHE)=3.467 E(IMPR)=6.044 E(VDW )=75.086 E(ELEC)=177.197 | | E(HARM)=303.668 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=4.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7946.731 E(kin)=5524.613 temperature=308.233 | | Etotal =-13471.344 grad(E)=27.800 E(BOND)=1968.039 E(ANGL)=1298.899 | | E(DIHE)=872.477 E(IMPR)=118.926 E(VDW )=1096.016 E(ELEC)=-20133.451 | | E(HARM)=1262.107 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=33.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7844.804 E(kin)=5406.368 temperature=301.636 | | Etotal =-13251.171 grad(E)=28.629 E(BOND)=2009.966 E(ANGL)=1420.718 | | E(DIHE)=871.052 E(IMPR)=120.185 E(VDW )=1038.158 E(ELEC)=-20091.610 | | E(HARM)=1336.203 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=32.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.877 E(kin)=86.607 temperature=4.832 | | Etotal =99.389 grad(E)=0.668 E(BOND)=84.835 E(ANGL)=61.067 | | E(DIHE)=2.788 E(IMPR)=2.591 E(VDW )=47.005 E(ELEC)=73.414 | | E(HARM)=35.428 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8116.454 E(kin)=5263.368 temperature=293.658 | | Etotal =-13379.822 grad(E)=28.274 E(BOND)=1983.792 E(ANGL)=1390.569 | | E(DIHE)=866.893 E(IMPR)=120.296 E(VDW )=1050.013 E(ELEC)=-20135.465 | | E(HARM)=1300.737 E(CDIH)=10.196 E(NCS )=0.000 E(NOE )=33.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=711.369 E(kin)=277.048 temperature=15.457 | | Etotal =525.145 grad(E)=1.344 E(BOND)=131.050 E(ANGL)=105.448 | | E(DIHE)=4.090 E(IMPR)=5.393 E(VDW )=69.482 E(ELEC)=159.805 | | E(HARM)=264.375 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=4.035 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06551 -21.66790 32.86931 velocity [A/ps] : 0.00956 -0.03858 0.00785 ang. mom. [amu A/ps] :-181219.16330 45161.17433 180876.35927 kin. ener. [Kcal/mol] : 0.58957 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06551 -21.66790 32.86931 velocity [A/ps] : 0.01268 -0.02062 0.00371 ang. mom. [amu A/ps] :-147319.75420 374759.17410 -58437.80807 kin. ener. [Kcal/mol] : 0.21543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06551 -21.66790 32.86931 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)=-7605.324 E(kin)=7128.127 temperature=397.698 | | Etotal =-14733.451 grad(E)=27.318 E(BOND)=1968.039 E(ANGL)=1298.899 | | E(DIHE)=872.477 E(IMPR)=118.926 E(VDW )=1096.016 E(ELEC)=-20133.451 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=33.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3947.444 E(kin)=6926.499 temperature=386.449 | | Etotal =-10873.943 grad(E)=34.681 E(BOND)=2797.580 E(ANGL)=1943.763 | | E(DIHE)=864.332 E(IMPR)=143.983 E(VDW )=896.403 E(ELEC)=-19565.453 | | E(HARM)=1980.100 E(CDIH)=13.889 E(NCS )=0.000 E(NOE )=51.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5523.297 E(kin)=6568.790 temperature=366.491 | | Etotal =-12092.088 grad(E)=32.175 E(BOND)=2463.103 E(ANGL)=1712.591 | | E(DIHE)=868.098 E(IMPR)=125.737 E(VDW )=1041.564 E(ELEC)=-19851.304 | | E(HARM)=1494.828 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=40.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1220.369 E(kin)=283.099 temperature=15.795 | | Etotal =1090.453 grad(E)=1.700 E(BOND)=191.319 E(ANGL)=166.467 | | E(DIHE)=4.186 E(IMPR)=8.960 E(VDW )=108.018 E(ELEC)=222.745 | | E(HARM)=659.443 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=5.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4205.664 E(kin)=7251.908 temperature=404.604 | | Etotal =-11457.571 grad(E)=34.388 E(BOND)=2672.410 E(ANGL)=1884.992 | | E(DIHE)=859.708 E(IMPR)=130.971 E(VDW )=1184.266 E(ELEC)=-19961.594 | | E(HARM)=1713.855 E(CDIH)=12.531 E(NCS )=0.000 E(NOE )=45.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4055.140 E(kin)=7221.208 temperature=402.891 | | Etotal =-11276.348 grad(E)=34.020 E(BOND)=2697.052 E(ANGL)=1852.240 | | E(DIHE)=860.315 E(IMPR)=138.854 E(VDW )=1027.900 E(ELEC)=-19675.808 | | E(HARM)=1769.353 E(CDIH)=12.461 E(NCS )=0.000 E(NOE )=41.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.977 E(kin)=98.637 temperature=5.503 | | Etotal =135.739 grad(E)=0.648 E(BOND)=91.484 E(ANGL)=76.997 | | E(DIHE)=2.730 E(IMPR)=8.121 E(VDW )=83.666 E(ELEC)=124.565 | | E(HARM)=70.214 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=5.696 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4789.219 E(kin)=6894.999 temperature=384.691 | | Etotal =-11684.218 grad(E)=33.098 E(BOND)=2580.078 E(ANGL)=1782.415 | | E(DIHE)=864.206 E(IMPR)=132.296 E(VDW )=1034.732 E(ELEC)=-19763.556 | | E(HARM)=1632.091 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=40.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1134.711 E(kin)=389.036 temperature=21.705 | | Etotal =877.562 grad(E)=1.583 E(BOND)=190.182 E(ANGL)=147.293 | | E(DIHE)=5.257 E(IMPR)=10.776 E(VDW )=96.854 E(ELEC)=200.663 | | E(HARM)=488.609 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4108.226 E(kin)=7162.526 temperature=399.617 | | Etotal =-11270.752 grad(E)=33.472 E(BOND)=2594.204 E(ANGL)=1822.192 | | E(DIHE)=878.257 E(IMPR)=128.657 E(VDW )=1020.200 E(ELEC)=-19538.731 | | E(HARM)=1777.964 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=39.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4245.105 E(kin)=7148.401 temperature=398.829 | | Etotal =-11393.506 grad(E)=33.750 E(BOND)=2653.091 E(ANGL)=1812.022 | | E(DIHE)=866.506 E(IMPR)=125.584 E(VDW )=1087.742 E(ELEC)=-19726.799 | | E(HARM)=1732.613 E(CDIH)=11.272 E(NCS )=0.000 E(NOE )=44.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.946 E(kin)=97.802 temperature=5.457 | | Etotal =127.282 grad(E)=0.600 E(BOND)=77.694 E(ANGL)=60.562 | | E(DIHE)=6.719 E(IMPR)=5.964 E(VDW )=68.620 E(ELEC)=126.399 | | E(HARM)=26.357 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=3.809 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4607.848 E(kin)=6979.466 temperature=389.404 | | Etotal =-11587.314 grad(E)=33.315 E(BOND)=2604.415 E(ANGL)=1792.284 | | E(DIHE)=864.973 E(IMPR)=130.058 E(VDW )=1052.402 E(ELEC)=-19751.304 | | E(HARM)=1665.598 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=41.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=962.025 E(kin)=344.031 temperature=19.194 | | Etotal =733.206 grad(E)=1.373 E(BOND)=165.256 E(ANGL)=126.020 | | E(DIHE)=5.886 E(IMPR)=9.964 E(VDW )=91.912 E(ELEC)=180.193 | | E(HARM)=402.040 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=5.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4322.779 E(kin)=7328.213 temperature=408.861 | | Etotal =-11650.993 grad(E)=32.925 E(BOND)=2584.660 E(ANGL)=1754.410 | | E(DIHE)=885.236 E(IMPR)=120.895 E(VDW )=1109.352 E(ELEC)=-19788.466 | | E(HARM)=1628.497 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=39.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4139.012 E(kin)=7209.758 temperature=402.252 | | Etotal =-11348.770 grad(E)=33.813 E(BOND)=2657.986 E(ANGL)=1847.731 | | E(DIHE)=874.742 E(IMPR)=130.940 E(VDW )=1025.162 E(ELEC)=-19672.133 | | E(HARM)=1726.712 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=45.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.992 E(kin)=84.016 temperature=4.687 | | Etotal =136.383 grad(E)=0.548 E(BOND)=80.458 E(ANGL)=59.714 | | E(DIHE)=4.791 E(IMPR)=4.034 E(VDW )=35.278 E(ELEC)=73.793 | | E(HARM)=59.529 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4490.639 E(kin)=7037.039 temperature=392.616 | | Etotal =-11527.678 grad(E)=33.440 E(BOND)=2617.808 E(ANGL)=1806.146 | | E(DIHE)=867.415 E(IMPR)=130.279 E(VDW )=1045.592 E(ELEC)=-19731.511 | | E(HARM)=1680.877 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=42.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=858.401 E(kin)=316.981 temperature=17.685 | | Etotal =646.925 grad(E)=1.239 E(BOND)=150.461 E(ANGL)=115.666 | | E(DIHE)=7.044 E(IMPR)=8.870 E(VDW )=82.378 E(ELEC)=163.978 | | E(HARM)=350.447 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=5.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06597 -21.66461 32.87047 velocity [A/ps] : -0.03087 0.01944 -0.01179 ang. mom. [amu A/ps] : 225512.51350 19217.20199 467905.62191 kin. ener. [Kcal/mol] : 0.52820 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06597 -21.66461 32.87047 velocity [A/ps] : -0.05020 -0.03627 0.04744 ang. mom. [amu A/ps] :-278652.37231-186647.14775 127890.76254 kin. ener. [Kcal/mol] : 2.18681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06597 -21.66461 32.87047 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)=-4371.598 E(kin)=8907.891 temperature=496.996 | | Etotal =-13279.489 grad(E)=32.459 E(BOND)=2584.660 E(ANGL)=1754.410 | | E(DIHE)=885.236 E(IMPR)=120.895 E(VDW )=1109.352 E(ELEC)=-19788.466 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=39.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-317.592 E(kin)=8797.428 temperature=490.833 | | Etotal =-9115.020 grad(E)=38.247 E(BOND)=3363.206 E(ANGL)=2205.498 | | E(DIHE)=896.022 E(IMPR)=142.027 E(VDW )=875.474 E(ELEC)=-19037.337 | | E(HARM)=2397.758 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=36.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.700 E(kin)=8294.416 temperature=462.768 | | Etotal =-10432.115 grad(E)=36.422 E(BOND)=3035.836 E(ANGL)=2093.376 | | E(DIHE)=883.338 E(IMPR)=130.955 E(VDW )=1030.387 E(ELEC)=-19466.928 | | E(HARM)=1801.713 E(CDIH)=15.992 E(NCS )=0.000 E(NOE )=43.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1359.189 E(kin)=285.488 temperature=15.928 | | Etotal =1247.365 grad(E)=1.581 E(BOND)=216.256 E(ANGL)=145.630 | | E(DIHE)=6.473 E(IMPR)=6.360 E(VDW )=110.164 E(ELEC)=245.460 | | E(HARM)=817.739 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-418.656 E(kin)=8942.939 temperature=498.951 | | Etotal =-9361.595 grad(E)=38.576 E(BOND)=3307.603 E(ANGL)=2404.703 | | E(DIHE)=883.922 E(IMPR)=150.475 E(VDW )=1137.106 E(ELEC)=-19434.057 | | E(HARM)=2117.716 E(CDIH)=21.213 E(NCS )=0.000 E(NOE )=49.724 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-328.397 E(kin)=8984.835 temperature=501.289 | | Etotal =-9313.232 grad(E)=38.388 E(BOND)=3325.679 E(ANGL)=2290.990 | | E(DIHE)=889.703 E(IMPR)=143.505 E(VDW )=992.584 E(ELEC)=-19150.012 | | E(HARM)=2133.362 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=46.206 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.371 E(kin)=99.409 temperature=5.546 | | Etotal =120.999 grad(E)=0.560 E(BOND)=72.932 E(ANGL)=71.937 | | E(DIHE)=4.495 E(IMPR)=2.756 E(VDW )=83.736 E(ELEC)=106.662 | | E(HARM)=87.692 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1233.048 E(kin)=8639.625 temperature=482.029 | | Etotal =-9872.673 grad(E)=37.405 E(BOND)=3180.757 E(ANGL)=2192.183 | | E(DIHE)=886.520 E(IMPR)=137.230 E(VDW )=1011.486 E(ELEC)=-19308.470 | | E(HARM)=1967.537 E(CDIH)=15.371 E(NCS )=0.000 E(NOE )=44.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1320.717 E(kin)=406.032 temperature=22.654 | | Etotal =1047.977 grad(E)=1.541 E(BOND)=216.899 E(ANGL)=151.507 | | E(DIHE)=6.417 E(IMPR)=7.962 E(VDW )=99.655 E(ELEC)=246.825 | | E(HARM)=604.724 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=4.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-535.708 E(kin)=8890.231 temperature=496.011 | | Etotal =-9425.940 grad(E)=38.399 E(BOND)=3278.046 E(ANGL)=2284.921 | | E(DIHE)=876.090 E(IMPR)=157.439 E(VDW )=1013.143 E(ELEC)=-19192.967 | | E(HARM)=2088.569 E(CDIH)=23.122 E(NCS )=0.000 E(NOE )=45.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-513.014 E(kin)=8978.711 temperature=500.947 | | Etotal =-9491.724 grad(E)=38.209 E(BOND)=3288.158 E(ANGL)=2271.674 | | E(DIHE)=881.897 E(IMPR)=144.778 E(VDW )=1087.606 E(ELEC)=-19307.886 | | E(HARM)=2079.014 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=46.388 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.431 E(kin)=85.611 temperature=4.776 | | Etotal =85.090 grad(E)=0.421 E(BOND)=71.181 E(ANGL)=64.256 | | E(DIHE)=6.560 E(IMPR)=6.378 E(VDW )=48.080 E(ELEC)=66.151 | | E(HARM)=20.742 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=4.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-993.037 E(kin)=8752.654 temperature=488.335 | | Etotal =-9745.690 grad(E)=37.673 E(BOND)=3216.558 E(ANGL)=2218.680 | | E(DIHE)=884.979 E(IMPR)=139.746 E(VDW )=1036.859 E(ELEC)=-19308.275 | | E(HARM)=2004.696 E(CDIH)=15.796 E(NCS )=0.000 E(NOE )=45.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1130.810 E(kin)=371.352 temperature=20.719 | | Etotal =875.690 grad(E)=1.336 E(BOND)=188.721 E(ANGL)=134.475 | | E(DIHE)=6.822 E(IMPR)=8.276 E(VDW )=93.161 E(ELEC)=205.119 | | E(HARM)=496.688 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=4.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-593.861 E(kin)=9219.597 temperature=514.387 | | Etotal =-9813.459 grad(E)=37.137 E(BOND)=3126.973 E(ANGL)=2168.636 | | E(DIHE)=884.620 E(IMPR)=139.609 E(VDW )=1090.907 E(ELEC)=-19286.732 | | E(HARM)=1999.129 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=44.787 | | 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)=-526.653 E(kin)=8977.660 temperature=500.889 | | Etotal =-9504.313 grad(E)=38.137 E(BOND)=3266.713 E(ANGL)=2253.909 | | E(DIHE)=878.714 E(IMPR)=146.325 E(VDW )=1018.559 E(ELEC)=-19212.273 | | E(HARM)=2079.276 E(CDIH)=18.735 E(NCS )=0.000 E(NOE )=45.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.553 E(kin)=95.598 temperature=5.334 | | Etotal =106.004 grad(E)=0.480 E(BOND)=85.078 E(ANGL)=57.720 | | E(DIHE)=4.038 E(IMPR)=3.353 E(VDW )=33.366 E(ELEC)=76.436 | | E(HARM)=21.223 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=7.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-876.441 E(kin)=8808.905 temperature=491.473 | | Etotal =-9685.346 grad(E)=37.789 E(BOND)=3229.096 E(ANGL)=2227.487 | | E(DIHE)=883.413 E(IMPR)=141.390 E(VDW )=1032.284 E(ELEC)=-19284.274 | | E(HARM)=2023.341 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=45.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1000.112 E(kin)=339.417 temperature=18.937 | | Etotal =767.371 grad(E)=1.199 E(BOND)=170.273 E(ANGL)=120.947 | | E(DIHE)=6.808 E(IMPR)=7.892 E(VDW )=82.767 E(ELEC)=186.398 | | E(HARM)=431.486 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=5.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.04538 -0.01281 0.03946 ang. mom. [amu A/ps] : 427439.10276 -36212.40461 -32577.23879 kin. ener. [Kcal/mol] : 1.35841 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.02604 0.00200 -0.00265 ang. mom. [amu A/ps] : 490874.13421 248154.29934 -89194.50568 kin. ener. [Kcal/mol] : 0.24750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 15101 exclusions, 5050 interactions(1-4) and 10051 GB exclusions NBONDS: found 578699 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)=-860.263 E(kin)=9183.085 temperature=512.350 | | Etotal =-10043.347 grad(E)=36.791 E(BOND)=3126.973 E(ANGL)=2168.636 | | E(DIHE)=2653.860 E(IMPR)=139.609 E(VDW )=1090.907 E(ELEC)=-19286.732 | | E(HARM)=0.000 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=44.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-821.286 E(kin)=9028.566 temperature=503.729 | | Etotal =-9849.853 grad(E)=36.737 E(BOND)=3026.967 E(ANGL)=2454.576 | | E(DIHE)=2191.240 E(IMPR)=178.289 E(VDW )=778.682 E(ELEC)=-18556.130 | | E(HARM)=0.000 E(CDIH)=22.623 E(NCS )=0.000 E(NOE )=53.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-801.250 E(kin)=8953.517 temperature=499.541 | | Etotal =-9754.766 grad(E)=36.935 E(BOND)=3110.357 E(ANGL)=2359.274 | | E(DIHE)=2391.765 E(IMPR)=159.640 E(VDW )=1042.661 E(ELEC)=-18899.624 | | E(HARM)=0.000 E(CDIH)=22.918 E(NCS )=0.000 E(NOE )=58.244 | | 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)=119.323 E(kin)=119.614 temperature=6.674 | | Etotal =153.928 grad(E)=0.287 E(BOND)=78.064 E(ANGL)=93.383 | | E(DIHE)=131.678 E(IMPR)=8.713 E(VDW )=139.064 E(ELEC)=241.625 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1070.958 E(kin)=9024.862 temperature=503.522 | | Etotal =-10095.820 grad(E)=37.065 E(BOND)=3016.860 E(ANGL)=2445.420 | | E(DIHE)=2050.964 E(IMPR)=187.597 E(VDW )=575.759 E(ELEC)=-18471.840 | | E(HARM)=0.000 E(CDIH)=22.352 E(NCS )=0.000 E(NOE )=77.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-941.992 E(kin)=8995.268 temperature=501.871 | | Etotal =-9937.261 grad(E)=36.712 E(BOND)=3044.388 E(ANGL)=2456.776 | | E(DIHE)=2115.796 E(IMPR)=189.627 E(VDW )=610.674 E(ELEC)=-18442.573 | | E(HARM)=0.000 E(CDIH)=20.853 E(NCS )=0.000 E(NOE )=67.199 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.090 E(kin)=74.093 temperature=4.134 | | Etotal =91.884 grad(E)=0.371 E(BOND)=66.656 E(ANGL)=48.963 | | E(DIHE)=49.960 E(IMPR)=7.633 E(VDW )=49.147 E(ELEC)=56.017 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=10.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-871.621 E(kin)=8974.393 temperature=500.706 | | Etotal =-9846.014 grad(E)=36.823 E(BOND)=3077.373 E(ANGL)=2408.025 | | E(DIHE)=2253.780 E(IMPR)=174.633 E(VDW )=826.667 E(ELEC)=-18671.098 | | E(HARM)=0.000 E(CDIH)=21.885 E(NCS )=0.000 E(NOE )=62.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.437 E(kin)=101.658 temperature=5.672 | | Etotal =156.187 grad(E)=0.350 E(BOND)=79.728 E(ANGL)=89.081 | | E(DIHE)=170.168 E(IMPR)=17.085 E(VDW )=239.855 E(ELEC)=288.070 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=9.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1274.983 E(kin)=8935.985 temperature=498.563 | | Etotal =-10210.968 grad(E)=37.081 E(BOND)=2976.035 E(ANGL)=2519.016 | | E(DIHE)=1966.846 E(IMPR)=201.852 E(VDW )=733.343 E(ELEC)=-18694.734 | | E(HARM)=0.000 E(CDIH)=18.632 E(NCS )=0.000 E(NOE )=68.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1220.214 E(kin)=8986.142 temperature=501.362 | | Etotal =-10206.356 grad(E)=36.413 E(BOND)=3004.305 E(ANGL)=2458.499 | | E(DIHE)=2011.376 E(IMPR)=203.810 E(VDW )=682.962 E(ELEC)=-18664.164 | | E(HARM)=0.000 E(CDIH)=21.220 E(NCS )=0.000 E(NOE )=75.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.094 E(kin)=82.978 temperature=4.630 | | Etotal =84.885 grad(E)=0.533 E(BOND)=57.963 E(ANGL)=64.847 | | E(DIHE)=20.387 E(IMPR)=8.497 E(VDW )=60.285 E(ELEC)=76.471 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-987.819 E(kin)=8978.309 temperature=500.925 | | Etotal =-9966.128 grad(E)=36.687 E(BOND)=3053.017 E(ANGL)=2424.850 | | E(DIHE)=2172.979 E(IMPR)=184.359 E(VDW )=778.765 E(ELEC)=-18668.787 | | E(HARM)=0.000 E(CDIH)=21.663 E(NCS )=0.000 E(NOE )=67.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.849 E(kin)=95.997 temperature=5.356 | | Etotal =217.990 grad(E)=0.462 E(BOND)=80.895 E(ANGL)=85.195 | | E(DIHE)=180.281 E(IMPR)=20.195 E(VDW )=210.129 E(ELEC)=239.338 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=10.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1656.924 E(kin)=8946.264 temperature=499.137 | | Etotal =-10603.188 grad(E)=36.080 E(BOND)=3009.355 E(ANGL)=2513.110 | | E(DIHE)=1914.090 E(IMPR)=209.579 E(VDW )=778.540 E(ELEC)=-19113.139 | | E(HARM)=0.000 E(CDIH)=11.211 E(NCS )=0.000 E(NOE )=74.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1508.505 E(kin)=9007.386 temperature=502.547 | | Etotal =-10515.891 grad(E)=36.160 E(BOND)=2969.039 E(ANGL)=2463.170 | | E(DIHE)=1927.375 E(IMPR)=207.586 E(VDW )=737.888 E(ELEC)=-18925.409 | | E(HARM)=0.000 E(CDIH)=21.700 E(NCS )=0.000 E(NOE )=82.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.637 E(kin)=66.527 temperature=3.712 | | Etotal =137.811 grad(E)=0.438 E(BOND)=57.335 E(ANGL)=52.684 | | E(DIHE)=15.728 E(IMPR)=6.685 E(VDW )=71.336 E(ELEC)=139.921 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=6.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1117.990 E(kin)=8985.578 temperature=501.330 | | Etotal =-10103.568 grad(E)=36.555 E(BOND)=3032.022 E(ANGL)=2434.430 | | E(DIHE)=2111.578 E(IMPR)=190.166 E(VDW )=768.546 E(ELEC)=-18732.942 | | E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=70.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=287.547 E(kin)=90.424 temperature=5.045 | | Etotal =311.541 grad(E)=0.510 E(BOND)=83.977 E(ANGL)=80.080 | | E(DIHE)=189.071 E(IMPR)=20.450 E(VDW )=186.282 E(ELEC)=245.365 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=11.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1950.584 E(kin)=9034.537 temperature=504.062 | | Etotal =-10985.121 grad(E)=35.520 E(BOND)=2939.800 E(ANGL)=2466.259 | | E(DIHE)=1921.883 E(IMPR)=217.804 E(VDW )=830.312 E(ELEC)=-19465.443 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=89.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.695 E(kin)=8999.513 temperature=502.108 | | Etotal =-10814.208 grad(E)=35.800 E(BOND)=2922.749 E(ANGL)=2487.473 | | E(DIHE)=1908.409 E(IMPR)=202.284 E(VDW )=843.144 E(ELEC)=-19279.874 | | E(HARM)=0.000 E(CDIH)=20.973 E(NCS )=0.000 E(NOE )=80.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.836 E(kin)=58.225 temperature=3.249 | | Etotal =101.308 grad(E)=0.319 E(BOND)=49.624 E(ANGL)=42.780 | | E(DIHE)=7.131 E(IMPR)=7.057 E(VDW )=36.447 E(ELEC)=81.039 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=8.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1257.331 E(kin)=8988.365 temperature=501.486 | | Etotal =-10245.696 grad(E)=36.404 E(BOND)=3010.168 E(ANGL)=2445.038 | | E(DIHE)=2070.944 E(IMPR)=192.589 E(VDW )=783.466 E(ELEC)=-18842.329 | | E(HARM)=0.000 E(CDIH)=21.533 E(NCS )=0.000 E(NOE )=72.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=381.206 E(kin)=85.149 temperature=4.751 | | Etotal =400.625 grad(E)=0.566 E(BOND)=89.692 E(ANGL)=77.113 | | E(DIHE)=187.651 E(IMPR)=19.184 E(VDW )=170.050 E(ELEC)=311.991 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=11.890 | | 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 605154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2052.884 E(kin)=8942.632 temperature=498.934 | | Etotal =-10995.515 grad(E)=35.692 E(BOND)=2940.870 E(ANGL)=2471.563 | | E(DIHE)=1937.779 E(IMPR)=185.186 E(VDW )=710.163 E(ELEC)=-19332.240 | | E(HARM)=0.000 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=76.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.628 E(kin)=8971.879 temperature=500.566 | | Etotal =-11029.507 grad(E)=35.565 E(BOND)=2887.351 E(ANGL)=2459.926 | | E(DIHE)=1922.364 E(IMPR)=203.061 E(VDW )=787.046 E(ELEC)=-19390.834 | | E(HARM)=0.000 E(CDIH)=22.643 E(NCS )=0.000 E(NOE )=78.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.306 E(kin)=66.640 temperature=3.718 | | Etotal =65.551 grad(E)=0.235 E(BOND)=53.190 E(ANGL)=33.881 | | E(DIHE)=8.688 E(IMPR)=10.322 E(VDW )=46.821 E(ELEC)=75.480 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=7.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1390.714 E(kin)=8985.617 temperature=501.332 | | Etotal =-10376.332 grad(E)=36.264 E(BOND)=2989.698 E(ANGL)=2447.520 | | E(DIHE)=2046.181 E(IMPR)=194.335 E(VDW )=784.062 E(ELEC)=-18933.746 | | E(HARM)=0.000 E(CDIH)=21.718 E(NCS )=0.000 E(NOE )=73.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=458.626 E(kin)=82.582 temperature=4.607 | | Etotal =468.822 grad(E)=0.611 E(BOND)=96.283 E(ANGL)=71.955 | | E(DIHE)=180.063 E(IMPR)=18.430 E(VDW )=156.412 E(ELEC)=351.924 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=11.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2199.527 E(kin)=8892.610 temperature=496.143 | | Etotal =-11092.137 grad(E)=35.816 E(BOND)=2921.251 E(ANGL)=2507.995 | | E(DIHE)=1928.451 E(IMPR)=202.909 E(VDW )=737.420 E(ELEC)=-19499.403 | | E(HARM)=0.000 E(CDIH)=21.007 E(NCS )=0.000 E(NOE )=88.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.426 E(kin)=8980.338 temperature=501.038 | | Etotal =-11114.764 grad(E)=35.426 E(BOND)=2862.697 E(ANGL)=2454.244 | | E(DIHE)=1936.205 E(IMPR)=200.133 E(VDW )=683.352 E(ELEC)=-19342.213 | | E(HARM)=0.000 E(CDIH)=17.680 E(NCS )=0.000 E(NOE )=73.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.073 E(kin)=52.950 temperature=2.954 | | Etotal =67.387 grad(E)=0.238 E(BOND)=49.319 E(ANGL)=39.506 | | E(DIHE)=7.554 E(IMPR)=7.117 E(VDW )=31.400 E(ELEC)=54.478 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1496.959 E(kin)=8984.863 temperature=501.290 | | Etotal =-10481.822 grad(E)=36.145 E(BOND)=2971.555 E(ANGL)=2448.480 | | E(DIHE)=2030.470 E(IMPR)=195.163 E(VDW )=769.675 E(ELEC)=-18992.099 | | E(HARM)=0.000 E(CDIH)=21.141 E(NCS )=0.000 E(NOE )=73.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=498.373 E(kin)=79.054 temperature=4.411 | | Etotal =505.779 grad(E)=0.644 E(BOND)=101.334 E(ANGL)=68.311 | | E(DIHE)=171.114 E(IMPR)=17.393 E(VDW )=149.507 E(ELEC)=356.387 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=11.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2187.436 E(kin)=9036.286 temperature=504.159 | | Etotal =-11223.722 grad(E)=35.246 E(BOND)=2861.205 E(ANGL)=2438.315 | | E(DIHE)=1962.886 E(IMPR)=212.743 E(VDW )=674.812 E(ELEC)=-19469.324 | | E(HARM)=0.000 E(CDIH)=25.423 E(NCS )=0.000 E(NOE )=70.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.269 E(kin)=8961.771 temperature=500.002 | | Etotal =-11175.040 grad(E)=35.327 E(BOND)=2848.382 E(ANGL)=2463.519 | | E(DIHE)=1937.057 E(IMPR)=205.563 E(VDW )=705.478 E(ELEC)=-19432.094 | | E(HARM)=0.000 E(CDIH)=23.072 E(NCS )=0.000 E(NOE )=73.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.061 E(kin)=50.392 temperature=2.812 | | Etotal =55.116 grad(E)=0.197 E(BOND)=53.867 E(ANGL)=34.482 | | E(DIHE)=12.005 E(IMPR)=7.105 E(VDW )=37.150 E(ELEC)=58.205 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=6.724 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1586.498 E(kin)=8981.977 temperature=501.129 | | Etotal =-10568.474 grad(E)=36.042 E(BOND)=2956.159 E(ANGL)=2450.360 | | E(DIHE)=2018.793 E(IMPR)=196.463 E(VDW )=761.651 E(ELEC)=-19047.098 | | E(HARM)=0.000 E(CDIH)=21.382 E(NCS )=0.000 E(NOE )=73.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=523.031 E(kin)=76.447 temperature=4.265 | | Etotal =526.095 grad(E)=0.664 E(BOND)=104.915 E(ANGL)=65.241 | | E(DIHE)=163.072 E(IMPR)=16.818 E(VDW )=142.062 E(ELEC)=364.326 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=10.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2398.377 E(kin)=8976.874 temperature=500.845 | | Etotal =-11375.250 grad(E)=35.312 E(BOND)=2879.481 E(ANGL)=2409.511 | | E(DIHE)=1927.285 E(IMPR)=198.948 E(VDW )=718.643 E(ELEC)=-19595.532 | | E(HARM)=0.000 E(CDIH)=18.416 E(NCS )=0.000 E(NOE )=67.997 | | 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)=-2277.228 E(kin)=8987.966 temperature=501.464 | | Etotal =-11265.194 grad(E)=35.315 E(BOND)=2841.479 E(ANGL)=2458.849 | | E(DIHE)=1945.885 E(IMPR)=210.285 E(VDW )=676.620 E(ELEC)=-19479.891 | | E(HARM)=0.000 E(CDIH)=22.932 E(NCS )=0.000 E(NOE )=58.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.110 E(kin)=45.941 temperature=2.563 | | Etotal =84.933 grad(E)=0.272 E(BOND)=48.796 E(ANGL)=42.417 | | E(DIHE)=17.728 E(IMPR)=6.680 E(VDW )=18.689 E(ELEC)=40.503 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=7.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1663.245 E(kin)=8982.642 temperature=501.166 | | Etotal =-10645.888 grad(E)=35.962 E(BOND)=2943.416 E(ANGL)=2451.303 | | E(DIHE)=2010.692 E(IMPR)=197.999 E(VDW )=752.203 E(ELEC)=-19095.186 | | E(HARM)=0.000 E(CDIH)=21.554 E(NCS )=0.000 E(NOE )=72.130 | | 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 450 steps ----------------------- | E(kin)+E(total)=539.181 E(kin)=73.708 temperature=4.112 | | Etotal =542.925 grad(E)=0.672 E(BOND)=106.525 E(ANGL)=63.171 | | E(DIHE)=155.556 E(IMPR)=16.590 E(VDW )=136.719 E(ELEC)=369.685 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=11.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2513.459 E(kin)=8844.386 temperature=493.453 | | Etotal =-11357.845 grad(E)=35.321 E(BOND)=2878.463 E(ANGL)=2462.980 | | E(DIHE)=1897.047 E(IMPR)=208.979 E(VDW )=787.136 E(ELEC)=-19671.686 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=59.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.635 E(kin)=8971.753 temperature=500.559 | | Etotal =-11422.388 grad(E)=35.119 E(BOND)=2826.327 E(ANGL)=2432.341 | | E(DIHE)=1913.114 E(IMPR)=213.768 E(VDW )=745.907 E(ELEC)=-19640.020 | | E(HARM)=0.000 E(CDIH)=22.766 E(NCS )=0.000 E(NOE )=63.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.289 E(kin)=57.337 temperature=3.199 | | Etotal =65.659 grad(E)=0.184 E(BOND)=51.741 E(ANGL)=27.114 | | E(DIHE)=12.398 E(IMPR)=6.118 E(VDW )=21.088 E(ELEC)=40.932 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=8.155 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1741.984 E(kin)=8981.553 temperature=501.106 | | Etotal =-10723.538 grad(E)=35.877 E(BOND)=2931.707 E(ANGL)=2449.407 | | E(DIHE)=2000.935 E(IMPR)=199.576 E(VDW )=751.573 E(ELEC)=-19149.669 | | E(HARM)=0.000 E(CDIH)=21.676 E(NCS )=0.000 E(NOE )=71.258 | | 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 500 steps ----------------------- | E(kin)+E(total)=563.565 E(kin)=72.311 temperature=4.034 | | Etotal =565.675 grad(E)=0.689 E(BOND)=108.233 E(ANGL)=60.806 | | E(DIHE)=150.500 E(IMPR)=16.548 E(VDW )=129.888 E(ELEC)=387.149 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=11.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2360.420 E(kin)=8891.425 temperature=496.077 | | Etotal =-11251.845 grad(E)=35.094 E(BOND)=2848.582 E(ANGL)=2503.361 | | E(DIHE)=1878.260 E(IMPR)=206.732 E(VDW )=647.818 E(ELEC)=-19445.485 | | E(HARM)=0.000 E(CDIH)=36.474 E(NCS )=0.000 E(NOE )=72.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.014 E(kin)=8943.497 temperature=498.982 | | Etotal =-11403.511 grad(E)=35.094 E(BOND)=2815.796 E(ANGL)=2445.254 | | E(DIHE)=1874.501 E(IMPR)=207.732 E(VDW )=729.273 E(ELEC)=-19562.596 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=65.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.243 E(kin)=53.517 temperature=2.986 | | Etotal =72.549 grad(E)=0.237 E(BOND)=56.807 E(ANGL)=38.011 | | E(DIHE)=9.996 E(IMPR)=2.780 E(VDW )=41.812 E(ELEC)=76.961 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=12.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1807.260 E(kin)=8978.094 temperature=500.913 | | Etotal =-10785.353 grad(E)=35.806 E(BOND)=2921.170 E(ANGL)=2449.030 | | E(DIHE)=1989.441 E(IMPR)=200.317 E(VDW )=749.546 E(ELEC)=-19187.208 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=70.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=575.732 E(kin)=71.649 temperature=3.998 | | Etotal =574.098 grad(E)=0.698 E(BOND)=109.787 E(ANGL)=59.110 | | E(DIHE)=148.059 E(IMPR)=15.973 E(VDW )=124.649 E(ELEC)=388.443 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=11.637 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2422.456 E(kin)=8973.458 temperature=500.654 | | Etotal =-11395.914 grad(E)=34.909 E(BOND)=2890.565 E(ANGL)=2535.296 | | E(DIHE)=1838.126 E(IMPR)=210.897 E(VDW )=730.221 E(ELEC)=-19711.128 | | E(HARM)=0.000 E(CDIH)=26.028 E(NCS )=0.000 E(NOE )=84.080 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2380.897 E(kin)=8970.465 temperature=500.487 | | Etotal =-11351.362 grad(E)=35.157 E(BOND)=2835.560 E(ANGL)=2508.354 | | E(DIHE)=1879.612 E(IMPR)=213.453 E(VDW )=703.704 E(ELEC)=-19592.692 | | E(HARM)=0.000 E(CDIH)=22.198 E(NCS )=0.000 E(NOE )=78.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.502 E(kin)=61.588 temperature=3.436 | | Etotal =84.132 grad(E)=0.292 E(BOND)=54.400 E(ANGL)=57.783 | | E(DIHE)=22.918 E(IMPR)=6.209 E(VDW )=18.700 E(ELEC)=102.279 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1855.063 E(kin)=8977.458 temperature=500.877 | | Etotal =-10832.521 grad(E)=35.752 E(BOND)=2914.036 E(ANGL)=2453.973 | | E(DIHE)=1980.288 E(IMPR)=201.412 E(VDW )=745.726 E(ELEC)=-19220.999 | | E(HARM)=0.000 E(CDIH)=21.656 E(NCS )=0.000 E(NOE )=71.387 | | 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 600 steps ----------------------- | E(kin)+E(total)=573.844 E(kin)=70.897 temperature=3.956 | | Etotal =572.001 grad(E)=0.697 E(BOND)=108.882 E(ANGL)=61.236 | | E(DIHE)=145.120 E(IMPR)=15.820 E(VDW )=120.134 E(ELEC)=389.545 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=11.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2442.892 E(kin)=9091.494 temperature=507.240 | | Etotal =-11534.385 grad(E)=34.645 E(BOND)=2778.320 E(ANGL)=2346.874 | | E(DIHE)=1889.009 E(IMPR)=198.097 E(VDW )=580.447 E(ELEC)=-19426.984 | | E(HARM)=0.000 E(CDIH)=25.675 E(NCS )=0.000 E(NOE )=74.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2455.627 E(kin)=8967.360 temperature=500.314 | | Etotal =-11422.987 grad(E)=35.092 E(BOND)=2827.087 E(ANGL)=2455.328 | | E(DIHE)=1862.849 E(IMPR)=200.500 E(VDW )=637.202 E(ELEC)=-19508.501 | | E(HARM)=0.000 E(CDIH)=21.362 E(NCS )=0.000 E(NOE )=81.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.052 E(kin)=71.378 temperature=3.982 | | Etotal =70.918 grad(E)=0.320 E(BOND)=57.445 E(ANGL)=52.148 | | E(DIHE)=11.147 E(IMPR)=4.977 E(VDW )=62.272 E(ELEC)=105.351 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=8.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1901.260 E(kin)=8976.681 temperature=500.834 | | Etotal =-10877.941 grad(E)=35.701 E(BOND)=2907.348 E(ANGL)=2454.077 | | E(DIHE)=1971.254 E(IMPR)=201.342 E(VDW )=737.378 E(ELEC)=-19243.114 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=72.141 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=574.129 E(kin)=70.985 temperature=3.960 | | Etotal =571.979 grad(E)=0.698 E(BOND)=108.323 E(ANGL)=60.587 | | E(DIHE)=142.929 E(IMPR)=15.264 E(VDW )=120.236 E(ELEC)=383.139 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=11.674 | | 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 674371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2635.206 E(kin)=9031.736 temperature=503.906 | | Etotal =-11666.942 grad(E)=34.780 E(BOND)=2819.782 E(ANGL)=2396.092 | | E(DIHE)=1888.343 E(IMPR)=191.308 E(VDW )=617.645 E(ELEC)=-19690.173 | | E(HARM)=0.000 E(CDIH)=19.726 E(NCS )=0.000 E(NOE )=90.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2500.671 E(kin)=8985.215 temperature=501.310 | | Etotal =-11485.886 grad(E)=35.054 E(BOND)=2825.055 E(ANGL)=2444.856 | | E(DIHE)=1884.104 E(IMPR)=203.683 E(VDW )=573.145 E(ELEC)=-19504.530 | | E(HARM)=0.000 E(CDIH)=21.010 E(NCS )=0.000 E(NOE )=66.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.912 E(kin)=74.792 temperature=4.173 | | Etotal =97.175 grad(E)=0.289 E(BOND)=56.157 E(ANGL)=48.866 | | E(DIHE)=6.872 E(IMPR)=6.890 E(VDW )=25.432 E(ELEC)=79.673 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1944.075 E(kin)=8977.291 temperature=500.868 | | Etotal =-10921.366 grad(E)=35.655 E(BOND)=2901.469 E(ANGL)=2453.419 | | E(DIHE)=1965.029 E(IMPR)=201.509 E(VDW )=725.647 E(ELEC)=-19261.787 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=71.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=574.540 E(kin)=71.298 temperature=3.978 | | Etotal =573.568 grad(E)=0.697 E(BOND)=107.565 E(ANGL)=59.873 | | E(DIHE)=139.559 E(IMPR)=14.836 E(VDW )=123.528 E(ELEC)=375.894 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=11.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2678.226 E(kin)=9041.176 temperature=504.432 | | Etotal =-11719.402 grad(E)=34.472 E(BOND)=2759.531 E(ANGL)=2424.981 | | E(DIHE)=1886.107 E(IMPR)=217.870 E(VDW )=588.433 E(ELEC)=-19663.588 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=57.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2692.596 E(kin)=8967.020 temperature=500.295 | | Etotal =-11659.617 grad(E)=34.836 E(BOND)=2798.046 E(ANGL)=2415.977 | | E(DIHE)=1888.130 E(IMPR)=206.536 E(VDW )=622.004 E(ELEC)=-19678.191 | | E(HARM)=0.000 E(CDIH)=18.947 E(NCS )=0.000 E(NOE )=68.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.403 E(kin)=54.657 temperature=3.049 | | Etotal =56.744 grad(E)=0.188 E(BOND)=45.211 E(ANGL)=27.446 | | E(DIHE)=7.976 E(IMPR)=10.765 E(VDW )=36.067 E(ELEC)=69.568 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=10.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1993.977 E(kin)=8976.606 temperature=500.830 | | Etotal =-10970.583 grad(E)=35.600 E(BOND)=2894.575 E(ANGL)=2450.923 | | E(DIHE)=1959.903 E(IMPR)=201.844 E(VDW )=718.737 E(ELEC)=-19289.547 | | E(HARM)=0.000 E(CDIH)=21.413 E(NCS )=0.000 E(NOE )=71.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=585.680 E(kin)=70.358 temperature=3.925 | | Etotal =584.101 grad(E)=0.705 E(BOND)=107.707 E(ANGL)=59.019 | | E(DIHE)=136.200 E(IMPR)=14.653 E(VDW )=122.462 E(ELEC)=378.138 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=11.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2701.454 E(kin)=8933.714 temperature=498.437 | | Etotal =-11635.169 grad(E)=34.965 E(BOND)=2813.581 E(ANGL)=2478.243 | | E(DIHE)=1880.399 E(IMPR)=200.825 E(VDW )=523.878 E(ELEC)=-19613.643 | | E(HARM)=0.000 E(CDIH)=20.754 E(NCS )=0.000 E(NOE )=60.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.478 E(kin)=8962.484 temperature=500.042 | | Etotal =-11629.961 grad(E)=34.869 E(BOND)=2799.036 E(ANGL)=2452.335 | | E(DIHE)=1884.373 E(IMPR)=205.968 E(VDW )=571.678 E(ELEC)=-19631.053 | | E(HARM)=0.000 E(CDIH)=21.012 E(NCS )=0.000 E(NOE )=66.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.378 E(kin)=40.487 temperature=2.259 | | Etotal =44.203 grad(E)=0.194 E(BOND)=35.386 E(ANGL)=29.698 | | E(DIHE)=8.440 E(IMPR)=8.376 E(VDW )=29.822 E(ELEC)=23.849 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2036.070 E(kin)=8975.723 temperature=500.780 | | Etotal =-11011.794 grad(E)=35.555 E(BOND)=2888.603 E(ANGL)=2451.011 | | E(DIHE)=1955.182 E(IMPR)=202.102 E(VDW )=709.546 E(ELEC)=-19310.891 | | E(HARM)=0.000 E(CDIH)=21.388 E(NCS )=0.000 E(NOE )=71.265 | | 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 800 steps ----------------------- | E(kin)+E(total)=590.076 E(kin)=68.956 temperature=3.847 | | Etotal =587.749 grad(E)=0.707 E(BOND)=107.186 E(ANGL)=57.626 | | E(DIHE)=133.153 E(IMPR)=14.376 E(VDW )=124.026 E(ELEC)=375.394 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=11.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2691.009 E(kin)=8913.112 temperature=497.287 | | Etotal =-11604.121 grad(E)=35.001 E(BOND)=2763.764 E(ANGL)=2463.376 | | E(DIHE)=1897.280 E(IMPR)=207.525 E(VDW )=651.797 E(ELEC)=-19683.011 | | E(HARM)=0.000 E(CDIH)=17.471 E(NCS )=0.000 E(NOE )=77.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.676 E(kin)=8960.683 temperature=499.941 | | Etotal =-11664.360 grad(E)=34.819 E(BOND)=2792.198 E(ANGL)=2449.925 | | E(DIHE)=1894.700 E(IMPR)=206.917 E(VDW )=550.711 E(ELEC)=-19652.350 | | E(HARM)=0.000 E(CDIH)=22.030 E(NCS )=0.000 E(NOE )=71.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.284 E(kin)=44.718 temperature=2.495 | | Etotal =49.243 grad(E)=0.310 E(BOND)=34.725 E(ANGL)=36.645 | | E(DIHE)=8.170 E(IMPR)=4.067 E(VDW )=51.442 E(ELEC)=38.801 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2075.341 E(kin)=8974.839 temperature=500.731 | | Etotal =-11050.180 grad(E)=35.511 E(BOND)=2882.932 E(ANGL)=2450.947 | | E(DIHE)=1951.624 E(IMPR)=202.385 E(VDW )=700.203 E(ELEC)=-19330.977 | | E(HARM)=0.000 E(CDIH)=21.426 E(NCS )=0.000 E(NOE )=71.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=593.635 E(kin)=67.863 temperature=3.786 | | Etotal =590.633 grad(E)=0.712 E(BOND)=106.763 E(ANGL)=56.608 | | E(DIHE)=129.974 E(IMPR)=14.028 E(VDW )=126.610 E(ELEC)=373.061 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=11.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2670.668 E(kin)=8970.144 temperature=500.469 | | Etotal =-11640.812 grad(E)=35.022 E(BOND)=2758.096 E(ANGL)=2450.610 | | E(DIHE)=1867.555 E(IMPR)=200.982 E(VDW )=558.683 E(ELEC)=-19565.081 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=71.747 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2679.592 E(kin)=8960.118 temperature=499.910 | | Etotal =-11639.710 grad(E)=34.915 E(BOND)=2808.348 E(ANGL)=2430.318 | | E(DIHE)=1874.891 E(IMPR)=200.606 E(VDW )=591.881 E(ELEC)=-19637.479 | | E(HARM)=0.000 E(CDIH)=18.328 E(NCS )=0.000 E(NOE )=73.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.660 E(kin)=35.797 temperature=1.997 | | Etotal =38.137 grad(E)=0.188 E(BOND)=31.082 E(ANGL)=39.162 | | E(DIHE)=10.472 E(IMPR)=4.039 E(VDW )=31.271 E(ELEC)=46.066 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=8.459 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2108.911 E(kin)=8974.021 temperature=500.685 | | Etotal =-11082.932 grad(E)=35.478 E(BOND)=2878.789 E(ANGL)=2449.801 | | E(DIHE)=1947.361 E(IMPR)=202.286 E(VDW )=694.185 E(ELEC)=-19348.005 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=71.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=593.294 E(kin)=66.574 temperature=3.714 | | Etotal =589.731 grad(E)=0.706 E(BOND)=105.408 E(ANGL)=55.982 | | E(DIHE)=127.553 E(IMPR)=13.672 E(VDW )=125.736 E(ELEC)=369.445 | | E(HARM)=0.000 E(CDIH)=5.680 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 702394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2852.772 E(kin)=8885.459 temperature=495.744 | | Etotal =-11738.231 grad(E)=34.952 E(BOND)=2792.054 E(ANGL)=2437.966 | | E(DIHE)=1875.276 E(IMPR)=211.323 E(VDW )=671.188 E(ELEC)=-19839.553 | | E(HARM)=0.000 E(CDIH)=24.056 E(NCS )=0.000 E(NOE )=89.459 | | 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)=-2818.314 E(kin)=8982.905 temperature=501.181 | | Etotal =-11801.219 grad(E)=34.801 E(BOND)=2796.207 E(ANGL)=2416.125 | | E(DIHE)=1857.786 E(IMPR)=209.554 E(VDW )=625.371 E(ELEC)=-19799.375 | | E(HARM)=0.000 E(CDIH)=19.521 E(NCS )=0.000 E(NOE )=73.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.843 E(kin)=50.907 temperature=2.840 | | Etotal =77.955 grad(E)=0.225 E(BOND)=45.353 E(ANGL)=25.021 | | E(DIHE)=10.895 E(IMPR)=8.058 E(VDW )=30.611 E(ELEC)=107.743 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2146.248 E(kin)=8974.488 temperature=500.712 | | Etotal =-11120.736 grad(E)=35.443 E(BOND)=2874.442 E(ANGL)=2448.029 | | E(DIHE)=1942.647 E(IMPR)=202.669 E(VDW )=690.563 E(ELEC)=-19371.761 | | E(HARM)=0.000 E(CDIH)=21.162 E(NCS )=0.000 E(NOE )=71.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=599.097 E(kin)=65.872 temperature=3.675 | | Etotal =596.258 grad(E)=0.706 E(BOND)=104.758 E(ANGL)=55.304 | | E(DIHE)=125.777 E(IMPR)=13.533 E(VDW )=123.543 E(ELEC)=374.267 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=10.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2694.937 E(kin)=9024.376 temperature=503.495 | | Etotal =-11719.313 grad(E)=35.010 E(BOND)=2845.382 E(ANGL)=2345.209 | | E(DIHE)=1906.168 E(IMPR)=192.128 E(VDW )=452.029 E(ELEC)=-19548.443 | | E(HARM)=0.000 E(CDIH)=17.336 E(NCS )=0.000 E(NOE )=70.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.020 E(kin)=8945.708 temperature=499.106 | | Etotal =-11668.728 grad(E)=34.871 E(BOND)=2794.441 E(ANGL)=2414.283 | | E(DIHE)=1906.496 E(IMPR)=197.298 E(VDW )=541.539 E(ELEC)=-19615.322 | | E(HARM)=0.000 E(CDIH)=20.056 E(NCS )=0.000 E(NOE )=72.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.833 E(kin)=46.731 temperature=2.607 | | Etotal =59.993 grad(E)=0.157 E(BOND)=36.193 E(ANGL)=42.000 | | E(DIHE)=16.224 E(IMPR)=6.592 E(VDW )=61.649 E(ELEC)=107.990 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=7.494 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2175.086 E(kin)=8973.049 temperature=500.631 | | Etotal =-11148.136 grad(E)=35.414 E(BOND)=2870.442 E(ANGL)=2446.341 | | E(DIHE)=1940.839 E(IMPR)=202.400 E(VDW )=683.112 E(ELEC)=-19383.939 | | E(HARM)=0.000 E(CDIH)=21.107 E(NCS )=0.000 E(NOE )=71.561 | | 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 1000 steps ----------------------- | E(kin)+E(total)=597.460 E(kin)=65.351 temperature=3.646 | | Etotal =593.457 grad(E)=0.700 E(BOND)=103.899 E(ANGL)=55.208 | | E(DIHE)=122.898 E(IMPR)=13.324 E(VDW )=125.477 E(ELEC)=369.422 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=10.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2710.600 E(kin)=8922.816 temperature=497.829 | | Etotal =-11633.416 grad(E)=34.873 E(BOND)=2765.223 E(ANGL)=2418.170 | | E(DIHE)=1877.763 E(IMPR)=188.928 E(VDW )=594.156 E(ELEC)=-19565.552 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=72.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.106 E(kin)=8960.043 temperature=499.906 | | Etotal =-11728.149 grad(E)=34.846 E(BOND)=2791.381 E(ANGL)=2416.069 | | E(DIHE)=1896.410 E(IMPR)=186.320 E(VDW )=503.610 E(ELEC)=-19610.511 | | E(HARM)=0.000 E(CDIH)=18.859 E(NCS )=0.000 E(NOE )=69.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.213 E(kin)=42.456 temperature=2.369 | | Etotal =50.446 grad(E)=0.168 E(BOND)=41.620 E(ANGL)=40.991 | | E(DIHE)=18.946 E(IMPR)=3.244 E(VDW )=36.398 E(ELEC)=35.857 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=4.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2203.325 E(kin)=8972.430 temperature=500.597 | | Etotal =-11175.755 grad(E)=35.387 E(BOND)=2866.678 E(ANGL)=2444.900 | | E(DIHE)=1938.724 E(IMPR)=201.634 E(VDW )=674.564 E(ELEC)=-19394.728 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=71.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=596.615 E(kin)=64.505 temperature=3.599 | | Etotal =592.282 grad(E)=0.695 E(BOND)=103.184 E(ANGL)=54.994 | | E(DIHE)=120.380 E(IMPR)=13.465 E(VDW )=128.527 E(ELEC)=363.818 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=10.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2876.985 E(kin)=8993.016 temperature=501.745 | | Etotal =-11870.001 grad(E)=34.927 E(BOND)=2742.158 E(ANGL)=2371.305 | | E(DIHE)=1867.142 E(IMPR)=182.131 E(VDW )=382.579 E(ELEC)=-19497.922 | | E(HARM)=0.000 E(CDIH)=19.375 E(NCS )=0.000 E(NOE )=63.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2738.157 E(kin)=8986.028 temperature=501.355 | | Etotal =-11724.185 grad(E)=34.852 E(BOND)=2797.709 E(ANGL)=2419.354 | | E(DIHE)=1859.231 E(IMPR)=194.597 E(VDW )=499.034 E(ELEC)=-19601.112 | | E(HARM)=0.000 E(CDIH)=24.812 E(NCS )=0.000 E(NOE )=82.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.035 E(kin)=51.344 temperature=2.865 | | Etotal =88.918 grad(E)=0.264 E(BOND)=51.930 E(ANGL)=37.453 | | E(DIHE)=9.608 E(IMPR)=5.694 E(VDW )=76.483 E(ELEC)=55.990 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=11.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2227.636 E(kin)=8973.048 temperature=500.631 | | Etotal =-11200.684 grad(E)=35.363 E(BOND)=2863.543 E(ANGL)=2443.739 | | E(DIHE)=1935.110 E(IMPR)=201.315 E(VDW )=666.586 E(ELEC)=-19404.109 | | E(HARM)=0.000 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=71.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=593.569 E(kin)=64.028 temperature=3.572 | | Etotal =590.138 grad(E)=0.690 E(BOND)=102.430 E(ANGL)=54.580 | | E(DIHE)=118.790 E(IMPR)=13.292 E(VDW )=131.799 E(ELEC)=358.242 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=10.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2898.785 E(kin)=8793.485 temperature=490.613 | | Etotal =-11692.270 grad(E)=34.977 E(BOND)=2748.630 E(ANGL)=2510.623 | | E(DIHE)=1892.120 E(IMPR)=210.729 E(VDW )=539.843 E(ELEC)=-19696.671 | | E(HARM)=0.000 E(CDIH)=18.338 E(NCS )=0.000 E(NOE )=84.118 | | 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)=-2912.726 E(kin)=8958.745 temperature=499.833 | | Etotal =-11871.470 grad(E)=34.690 E(BOND)=2775.768 E(ANGL)=2421.205 | | E(DIHE)=1858.660 E(IMPR)=190.584 E(VDW )=529.191 E(ELEC)=-19741.806 | | E(HARM)=0.000 E(CDIH)=21.987 E(NCS )=0.000 E(NOE )=72.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.650 E(kin)=56.958 temperature=3.178 | | Etotal =59.882 grad(E)=0.186 E(BOND)=37.456 E(ANGL)=52.411 | | E(DIHE)=15.675 E(IMPR)=10.499 E(VDW )=55.471 E(ELEC)=74.671 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=9.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2257.422 E(kin)=8972.426 temperature=500.597 | | Etotal =-11229.849 grad(E)=35.333 E(BOND)=2859.726 E(ANGL)=2442.759 | | E(DIHE)=1931.786 E(IMPR)=200.848 E(VDW )=660.612 E(ELEC)=-19418.792 | | E(HARM)=0.000 E(CDIH)=21.209 E(NCS )=0.000 E(NOE )=72.003 | | 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 1150 steps ----------------------- | E(kin)+E(total)=597.129 E(kin)=63.804 temperature=3.560 | | Etotal =593.287 grad(E)=0.690 E(BOND)=102.065 E(ANGL)=54.681 | | E(DIHE)=117.266 E(IMPR)=13.363 E(VDW )=132.418 E(ELEC)=357.411 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=10.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2726.276 E(kin)=8996.532 temperature=501.941 | | Etotal =-11722.808 grad(E)=34.806 E(BOND)=2787.889 E(ANGL)=2367.483 | | E(DIHE)=1856.476 E(IMPR)=188.301 E(VDW )=510.609 E(ELEC)=-19515.811 | | E(HARM)=0.000 E(CDIH)=19.273 E(NCS )=0.000 E(NOE )=62.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2778.445 E(kin)=8945.853 temperature=499.114 | | Etotal =-11724.299 grad(E)=34.825 E(BOND)=2802.554 E(ANGL)=2393.416 | | E(DIHE)=1886.241 E(IMPR)=197.048 E(VDW )=558.231 E(ELEC)=-19663.865 | | E(HARM)=0.000 E(CDIH)=21.132 E(NCS )=0.000 E(NOE )=80.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.699 E(kin)=63.378 temperature=3.536 | | Etotal =72.748 grad(E)=0.295 E(BOND)=38.438 E(ANGL)=55.022 | | E(DIHE)=20.316 E(IMPR)=9.612 E(VDW )=27.371 E(ELEC)=97.357 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=8.447 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2279.132 E(kin)=8971.319 temperature=500.535 | | Etotal =-11250.451 grad(E)=35.312 E(BOND)=2857.344 E(ANGL)=2440.703 | | E(DIHE)=1929.889 E(IMPR)=200.690 E(VDW )=656.346 E(ELEC)=-19429.003 | | E(HARM)=0.000 E(CDIH)=21.205 E(NCS )=0.000 E(NOE )=72.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=593.853 E(kin)=64.007 temperature=3.571 | | Etotal =589.327 grad(E)=0.686 E(BOND)=100.872 E(ANGL)=55.577 | | E(DIHE)=115.232 E(IMPR)=13.250 E(VDW )=131.354 E(ELEC)=353.855 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=10.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2848.989 E(kin)=8909.965 temperature=497.112 | | Etotal =-11758.953 grad(E)=34.862 E(BOND)=2765.512 E(ANGL)=2403.317 | | E(DIHE)=1842.296 E(IMPR)=199.888 E(VDW )=431.230 E(ELEC)=-19485.526 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=67.008 | | 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)=-2790.385 E(kin)=8974.943 temperature=500.737 | | Etotal =-11765.328 grad(E)=34.888 E(BOND)=2797.233 E(ANGL)=2390.744 | | E(DIHE)=1845.225 E(IMPR)=190.437 E(VDW )=470.908 E(ELEC)=-19546.927 | | E(HARM)=0.000 E(CDIH)=22.384 E(NCS )=0.000 E(NOE )=64.668 | | 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)=58.582 E(kin)=57.418 temperature=3.204 | | Etotal =81.329 grad(E)=0.395 E(BOND)=37.129 E(ANGL)=43.472 | | E(DIHE)=7.094 E(IMPR)=7.226 E(VDW )=43.196 E(ELEC)=33.444 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2299.582 E(kin)=8971.464 temperature=500.543 | | Etotal =-11271.046 grad(E)=35.295 E(BOND)=2854.940 E(ANGL)=2438.705 | | E(DIHE)=1926.502 E(IMPR)=200.280 E(VDW )=648.928 E(ELEC)=-19433.720 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=72.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=590.533 E(kin)=63.760 temperature=3.557 | | Etotal =586.394 grad(E)=0.681 E(BOND)=99.810 E(ANGL)=56.006 | | E(DIHE)=114.125 E(IMPR)=13.216 E(VDW )=134.010 E(ELEC)=347.539 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=10.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2722.347 E(kin)=8968.067 temperature=500.353 | | Etotal =-11690.414 grad(E)=34.890 E(BOND)=2792.039 E(ANGL)=2369.712 | | E(DIHE)=1892.914 E(IMPR)=191.676 E(VDW )=509.893 E(ELEC)=-19526.450 | | E(HARM)=0.000 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=67.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.226 E(kin)=8947.173 temperature=499.188 | | Etotal =-11769.399 grad(E)=34.914 E(BOND)=2796.656 E(ANGL)=2404.345 | | E(DIHE)=1857.262 E(IMPR)=192.558 E(VDW )=493.556 E(ELEC)=-19596.790 | | E(HARM)=0.000 E(CDIH)=22.821 E(NCS )=0.000 E(NOE )=60.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.586 E(kin)=58.269 temperature=3.251 | | Etotal =80.069 grad(E)=0.407 E(BOND)=47.636 E(ANGL)=48.619 | | E(DIHE)=18.492 E(IMPR)=4.026 E(VDW )=26.774 E(ELEC)=39.853 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=3.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2319.684 E(kin)=8970.530 temperature=500.491 | | Etotal =-11290.213 grad(E)=35.281 E(BOND)=2852.698 E(ANGL)=2437.383 | | E(DIHE)=1923.839 E(IMPR)=199.983 E(VDW )=642.953 E(ELEC)=-19439.992 | | E(HARM)=0.000 E(CDIH)=21.313 E(NCS )=0.000 E(NOE )=71.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=587.782 E(kin)=63.729 temperature=3.556 | | Etotal =583.150 grad(E)=0.677 E(BOND)=98.954 E(ANGL)=56.130 | | E(DIHE)=112.756 E(IMPR)=13.068 E(VDW )=134.864 E(ELEC)=342.319 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=10.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2778.080 E(kin)=9005.948 temperature=502.467 | | Etotal =-11784.028 grad(E)=34.574 E(BOND)=2796.613 E(ANGL)=2384.133 | | E(DIHE)=1814.990 E(IMPR)=203.703 E(VDW )=433.392 E(ELEC)=-19515.249 | | E(HARM)=0.000 E(CDIH)=17.564 E(NCS )=0.000 E(NOE )=80.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.911 E(kin)=8969.842 temperature=500.452 | | Etotal =-11686.752 grad(E)=34.921 E(BOND)=2801.148 E(ANGL)=2438.130 | | E(DIHE)=1860.593 E(IMPR)=202.474 E(VDW )=475.373 E(ELEC)=-19552.485 | | E(HARM)=0.000 E(CDIH)=17.958 E(NCS )=0.000 E(NOE )=70.057 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.806 E(kin)=50.252 temperature=2.804 | | Etotal =59.995 grad(E)=0.403 E(BOND)=43.189 E(ANGL)=41.352 | | E(DIHE)=18.961 E(IMPR)=8.601 E(VDW )=17.653 E(ELEC)=35.731 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2334.396 E(kin)=8970.504 temperature=500.489 | | Etotal =-11304.900 grad(E)=35.267 E(BOND)=2850.789 E(ANGL)=2437.411 | | E(DIHE)=1921.497 E(IMPR)=200.075 E(VDW )=636.746 E(ELEC)=-19444.159 | | E(HARM)=0.000 E(CDIH)=21.189 E(NCS )=0.000 E(NOE )=71.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=581.663 E(kin)=63.281 temperature=3.531 | | Etotal =577.244 grad(E)=0.672 E(BOND)=97.944 E(ANGL)=55.653 | | E(DIHE)=111.351 E(IMPR)=12.939 E(VDW )=136.117 E(ELEC)=336.661 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=10.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2758.707 E(kin)=9114.989 temperature=508.551 | | Etotal =-11873.697 grad(E)=34.361 E(BOND)=2750.381 E(ANGL)=2367.553 | | E(DIHE)=1836.794 E(IMPR)=184.622 E(VDW )=511.998 E(ELEC)=-19609.182 | | E(HARM)=0.000 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=67.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.840 E(kin)=8961.490 temperature=499.986 | | Etotal =-11675.330 grad(E)=34.975 E(BOND)=2801.080 E(ANGL)=2436.823 | | E(DIHE)=1822.529 E(IMPR)=195.114 E(VDW )=477.846 E(ELEC)=-19502.699 | | E(HARM)=0.000 E(CDIH)=19.664 E(NCS )=0.000 E(NOE )=74.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.306 E(kin)=56.794 temperature=3.169 | | Etotal =60.917 grad(E)=0.266 E(BOND)=46.928 E(ANGL)=46.389 | | E(DIHE)=15.383 E(IMPR)=3.630 E(VDW )=33.224 E(ELEC)=49.484 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=8.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2347.947 E(kin)=8970.182 temperature=500.471 | | Etotal =-11318.130 grad(E)=35.257 E(BOND)=2849.013 E(ANGL)=2437.390 | | E(DIHE)=1917.962 E(IMPR)=199.898 E(VDW )=631.071 E(ELEC)=-19446.249 | | E(HARM)=0.000 E(CDIH)=21.134 E(NCS )=0.000 E(NOE )=71.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=575.536 E(kin)=63.083 temperature=3.520 | | Etotal =571.111 grad(E)=0.664 E(BOND)=97.027 E(ANGL)=55.349 | | E(DIHE)=110.914 E(IMPR)=12.757 E(VDW )=137.022 E(ELEC)=330.906 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=10.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2849.837 E(kin)=8961.343 temperature=499.978 | | Etotal =-11811.180 grad(E)=34.647 E(BOND)=2774.354 E(ANGL)=2422.897 | | E(DIHE)=1835.822 E(IMPR)=203.948 E(VDW )=482.217 E(ELEC)=-19612.779 | | E(HARM)=0.000 E(CDIH)=20.846 E(NCS )=0.000 E(NOE )=61.515 | | 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)=-2839.510 E(kin)=8969.555 temperature=500.436 | | Etotal =-11809.065 grad(E)=34.855 E(BOND)=2782.635 E(ANGL)=2401.015 | | E(DIHE)=1837.410 E(IMPR)=189.138 E(VDW )=426.073 E(ELEC)=-19538.180 | | E(HARM)=0.000 E(CDIH)=22.421 E(NCS )=0.000 E(NOE )=70.424 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.512 E(kin)=37.388 temperature=2.086 | | Etotal =44.594 grad(E)=0.281 E(BOND)=49.068 E(ANGL)=37.458 | | E(DIHE)=7.936 E(IMPR)=12.332 E(VDW )=43.967 E(ELEC)=43.152 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2364.898 E(kin)=8970.161 temperature=500.470 | | Etotal =-11335.058 grad(E)=35.243 E(BOND)=2846.725 E(ANGL)=2436.135 | | E(DIHE)=1915.184 E(IMPR)=199.527 E(VDW )=624.002 E(ELEC)=-19449.419 | | E(HARM)=0.000 E(CDIH)=21.179 E(NCS )=0.000 E(NOE )=71.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=572.624 E(kin)=62.374 temperature=3.480 | | Etotal =568.343 grad(E)=0.659 E(BOND)=96.537 E(ANGL)=55.229 | | E(DIHE)=109.982 E(IMPR)=12.893 E(VDW )=139.977 E(ELEC)=325.681 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=10.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2720.767 E(kin)=8887.414 temperature=495.853 | | Etotal =-11608.181 grad(E)=34.923 E(BOND)=2810.878 E(ANGL)=2400.884 | | E(DIHE)=1835.525 E(IMPR)=189.774 E(VDW )=450.342 E(ELEC)=-19372.523 | | E(HARM)=0.000 E(CDIH)=14.968 E(NCS )=0.000 E(NOE )=61.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.490 E(kin)=8944.042 temperature=499.013 | | Etotal =-11767.532 grad(E)=34.887 E(BOND)=2799.262 E(ANGL)=2399.471 | | E(DIHE)=1833.680 E(IMPR)=201.843 E(VDW )=487.927 E(ELEC)=-19572.962 | | E(HARM)=0.000 E(CDIH)=18.216 E(NCS )=0.000 E(NOE )=65.032 | | 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)=42.806 E(kin)=47.577 temperature=2.654 | | Etotal =73.816 grad(E)=0.199 E(BOND)=42.907 E(ANGL)=31.857 | | E(DIHE)=11.362 E(IMPR)=7.864 E(VDW )=39.938 E(ELEC)=101.625 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2380.184 E(kin)=8969.290 temperature=500.422 | | Etotal =-11349.474 grad(E)=35.231 E(BOND)=2845.142 E(ANGL)=2434.913 | | E(DIHE)=1912.468 E(IMPR)=199.604 E(VDW )=619.466 E(ELEC)=-19453.537 | | E(HARM)=0.000 E(CDIH)=21.080 E(NCS )=0.000 E(NOE )=71.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=569.040 E(kin)=62.115 temperature=3.466 | | Etotal =564.318 grad(E)=0.652 E(BOND)=95.617 E(ANGL)=55.007 | | E(DIHE)=109.138 E(IMPR)=12.764 E(VDW )=139.965 E(ELEC)=321.510 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=10.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2696.198 E(kin)=8942.873 temperature=498.948 | | Etotal =-11639.071 grad(E)=34.847 E(BOND)=2773.342 E(ANGL)=2466.552 | | E(DIHE)=1856.004 E(IMPR)=193.807 E(VDW )=345.619 E(ELEC)=-19361.884 | | E(HARM)=0.000 E(CDIH)=25.594 E(NCS )=0.000 E(NOE )=61.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.390 E(kin)=8960.806 temperature=499.948 | | Etotal =-11615.197 grad(E)=35.060 E(BOND)=2811.670 E(ANGL)=2410.504 | | E(DIHE)=1850.358 E(IMPR)=188.322 E(VDW )=415.853 E(ELEC)=-19385.263 | | E(HARM)=0.000 E(CDIH)=22.315 E(NCS )=0.000 E(NOE )=71.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.334 E(kin)=56.018 temperature=3.125 | | Etotal =58.969 grad(E)=0.189 E(BOND)=45.286 E(ANGL)=43.869 | | E(DIHE)=9.853 E(IMPR)=8.031 E(VDW )=45.730 E(ELEC)=39.834 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2389.029 E(kin)=8969.016 temperature=500.406 | | Etotal =-11358.046 grad(E)=35.226 E(BOND)=2844.063 E(ANGL)=2434.126 | | E(DIHE)=1910.464 E(IMPR)=199.240 E(VDW )=612.898 E(ELEC)=-19451.335 | | E(HARM)=0.000 E(CDIH)=21.120 E(NCS )=0.000 E(NOE )=71.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=561.913 E(kin)=61.946 temperature=3.456 | | Etotal =557.224 grad(E)=0.643 E(BOND)=94.598 E(ANGL)=54.853 | | E(DIHE)=107.937 E(IMPR)=12.796 E(VDW )=142.548 E(ELEC)=316.593 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=10.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2622.389 E(kin)=8966.304 temperature=500.255 | | Etotal =-11588.693 grad(E)=34.800 E(BOND)=2853.592 E(ANGL)=2363.191 | | E(DIHE)=1842.759 E(IMPR)=190.964 E(VDW )=486.463 E(ELEC)=-19427.290 | | E(HARM)=0.000 E(CDIH)=27.308 E(NCS )=0.000 E(NOE )=74.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2690.932 E(kin)=8952.941 temperature=499.509 | | Etotal =-11643.873 grad(E)=35.007 E(BOND)=2819.393 E(ANGL)=2432.830 | | E(DIHE)=1848.732 E(IMPR)=204.284 E(VDW )=411.431 E(ELEC)=-19447.901 | | E(HARM)=0.000 E(CDIH)=22.108 E(NCS )=0.000 E(NOE )=65.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.658 E(kin)=38.854 temperature=2.168 | | Etotal =49.961 grad(E)=0.183 E(BOND)=45.543 E(ANGL)=30.312 | | E(DIHE)=11.266 E(IMPR)=9.344 E(VDW )=53.084 E(ELEC)=47.406 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=6.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2398.464 E(kin)=8968.514 temperature=500.378 | | Etotal =-11366.978 grad(E)=35.219 E(BOND)=2843.292 E(ANGL)=2434.085 | | E(DIHE)=1908.535 E(IMPR)=199.398 E(VDW )=606.602 E(ELEC)=-19451.228 | | E(HARM)=0.000 E(CDIH)=21.151 E(NCS )=0.000 E(NOE )=71.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=555.568 E(kin)=61.419 temperature=3.427 | | Etotal =550.769 grad(E)=0.635 E(BOND)=93.554 E(ANGL)=54.255 | | E(DIHE)=106.798 E(IMPR)=12.732 E(VDW )=144.920 E(ELEC)=311.720 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=10.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2761.596 E(kin)=9012.547 temperature=502.835 | | Etotal =-11774.143 grad(E)=34.671 E(BOND)=2794.015 E(ANGL)=2485.224 | | E(DIHE)=1835.391 E(IMPR)=174.682 E(VDW )=359.405 E(ELEC)=-19526.395 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=87.474 | | 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)=-2699.371 E(kin)=8980.456 temperature=501.045 | | Etotal =-11679.827 grad(E)=34.978 E(BOND)=2810.896 E(ANGL)=2410.061 | | E(DIHE)=1843.499 E(IMPR)=190.257 E(VDW )=398.922 E(ELEC)=-19428.275 | | E(HARM)=0.000 E(CDIH)=22.341 E(NCS )=0.000 E(NOE )=72.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.528 E(kin)=55.035 temperature=3.071 | | Etotal =74.024 grad(E)=0.295 E(BOND)=50.577 E(ANGL)=47.077 | | E(DIHE)=9.134 E(IMPR)=5.315 E(VDW )=45.985 E(ELEC)=33.185 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=8.309 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2407.582 E(kin)=8968.876 temperature=500.398 | | Etotal =-11376.458 grad(E)=35.212 E(BOND)=2842.310 E(ANGL)=2433.357 | | E(DIHE)=1906.564 E(IMPR)=199.121 E(VDW )=600.309 E(ELEC)=-19450.532 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=71.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=549.603 E(kin)=61.270 temperature=3.418 | | Etotal =545.157 grad(E)=0.629 E(BOND)=92.712 E(ANGL)=54.208 | | E(DIHE)=105.768 E(IMPR)=12.669 E(VDW )=147.298 E(ELEC)=307.040 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2704.137 E(kin)=8951.194 temperature=499.412 | | Etotal =-11655.332 grad(E)=35.213 E(BOND)=2834.486 E(ANGL)=2507.636 | | E(DIHE)=1847.001 E(IMPR)=197.795 E(VDW )=483.438 E(ELEC)=-19611.392 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=75.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2767.112 E(kin)=8955.105 temperature=499.630 | | Etotal =-11722.217 grad(E)=34.879 E(BOND)=2794.373 E(ANGL)=2434.835 | | E(DIHE)=1834.651 E(IMPR)=185.088 E(VDW )=444.176 E(ELEC)=-19510.894 | | E(HARM)=0.000 E(CDIH)=21.414 E(NCS )=0.000 E(NOE )=74.141 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.201 E(kin)=40.116 temperature=2.238 | | Etotal =52.406 grad(E)=0.200 E(BOND)=37.201 E(ANGL)=38.785 | | E(DIHE)=7.477 E(IMPR)=7.153 E(VDW )=55.672 E(ELEC)=53.369 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=11.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2418.157 E(kin)=8968.471 temperature=500.376 | | Etotal =-11386.628 grad(E)=35.202 E(BOND)=2840.900 E(ANGL)=2433.401 | | E(DIHE)=1904.449 E(IMPR)=198.708 E(VDW )=595.717 E(ELEC)=-19452.307 | | E(HARM)=0.000 E(CDIH)=21.193 E(NCS )=0.000 E(NOE )=71.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=544.884 E(kin)=60.798 temperature=3.392 | | Etotal =540.323 grad(E)=0.623 E(BOND)=91.919 E(ANGL)=53.818 | | E(DIHE)=104.915 E(IMPR)=12.764 E(VDW )=147.803 E(ELEC)=302.801 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=10.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2572.321 E(kin)=8959.404 temperature=499.870 | | Etotal =-11531.726 grad(E)=35.352 E(BOND)=2813.679 E(ANGL)=2420.952 | | E(DIHE)=1872.258 E(IMPR)=196.314 E(VDW )=386.674 E(ELEC)=-19319.174 | | E(HARM)=0.000 E(CDIH)=22.821 E(NCS )=0.000 E(NOE )=74.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.015 E(kin)=8946.084 temperature=499.127 | | Etotal =-11628.099 grad(E)=35.027 E(BOND)=2795.567 E(ANGL)=2427.487 | | E(DIHE)=1859.650 E(IMPR)=189.614 E(VDW )=402.453 E(ELEC)=-19397.214 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=74.188 | | 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)=43.681 E(kin)=47.108 temperature=2.628 | | Etotal =70.029 grad(E)=0.235 E(BOND)=36.960 E(ANGL)=42.536 | | E(DIHE)=7.657 E(IMPR)=7.840 E(VDW )=30.771 E(ELEC)=76.399 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=9.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2425.696 E(kin)=8967.831 temperature=500.340 | | Etotal =-11393.527 grad(E)=35.197 E(BOND)=2839.605 E(ANGL)=2433.232 | | E(DIHE)=1903.169 E(IMPR)=198.448 E(VDW )=590.195 E(ELEC)=-19450.733 | | E(HARM)=0.000 E(CDIH)=21.164 E(NCS )=0.000 E(NOE )=71.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=538.890 E(kin)=60.564 temperature=3.379 | | Etotal =534.197 grad(E)=0.616 E(BOND)=91.125 E(ANGL)=53.538 | | E(DIHE)=103.683 E(IMPR)=12.740 E(VDW )=149.283 E(ELEC)=298.865 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=10.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2610.585 E(kin)=8880.614 temperature=495.474 | | Etotal =-11491.199 grad(E)=35.211 E(BOND)=2855.881 E(ANGL)=2425.244 | | E(DIHE)=1876.004 E(IMPR)=207.212 E(VDW )=470.106 E(ELEC)=-19405.163 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=67.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.377 E(kin)=8964.400 temperature=500.149 | | Etotal =-11588.776 grad(E)=35.060 E(BOND)=2806.446 E(ANGL)=2392.333 | | E(DIHE)=1879.684 E(IMPR)=203.154 E(VDW )=425.348 E(ELEC)=-19380.663 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=66.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.313 E(kin)=44.458 temperature=2.480 | | Etotal =52.589 grad(E)=0.279 E(BOND)=32.512 E(ANGL)=29.483 | | E(DIHE)=6.972 E(IMPR)=6.487 E(VDW )=54.232 E(ELEC)=62.066 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=5.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2431.214 E(kin)=8967.736 temperature=500.335 | | Etotal =-11398.950 grad(E)=35.193 E(BOND)=2838.684 E(ANGL)=2432.096 | | E(DIHE)=1902.517 E(IMPR)=198.579 E(VDW )=585.616 E(ELEC)=-19448.787 | | E(HARM)=0.000 E(CDIH)=21.101 E(NCS )=0.000 E(NOE )=71.244 | | 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 1800 steps ----------------------- | E(kin)+E(total)=532.382 E(kin)=60.178 temperature=3.357 | | Etotal =527.774 grad(E)=0.609 E(BOND)=90.178 E(ANGL)=53.441 | | E(DIHE)=102.312 E(IMPR)=12.632 E(VDW )=149.939 E(ELEC)=295.091 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=10.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2559.085 E(kin)=8992.072 temperature=501.693 | | Etotal =-11551.157 grad(E)=34.993 E(BOND)=2820.239 E(ANGL)=2391.472 | | E(DIHE)=1859.859 E(IMPR)=188.222 E(VDW )=531.283 E(ELEC)=-19413.353 | | E(HARM)=0.000 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=61.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.756 E(kin)=8957.041 temperature=499.738 | | Etotal =-11533.798 grad(E)=35.119 E(BOND)=2814.067 E(ANGL)=2421.741 | | E(DIHE)=1875.553 E(IMPR)=190.723 E(VDW )=439.023 E(ELEC)=-19358.330 | | E(HARM)=0.000 E(CDIH)=21.223 E(NCS )=0.000 E(NOE )=62.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.171 E(kin)=41.768 temperature=2.330 | | Etotal =43.004 grad(E)=0.182 E(BOND)=43.053 E(ANGL)=42.041 | | E(DIHE)=8.392 E(IMPR)=9.471 E(VDW )=45.939 E(ELEC)=48.118 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=9.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2435.148 E(kin)=8967.447 temperature=500.319 | | Etotal =-11402.595 grad(E)=35.191 E(BOND)=2838.019 E(ANGL)=2431.816 | | E(DIHE)=1901.788 E(IMPR)=198.366 E(VDW )=581.654 E(ELEC)=-19446.342 | | E(HARM)=0.000 E(CDIH)=21.105 E(NCS )=0.000 E(NOE )=71.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=525.680 E(kin)=59.780 temperature=3.335 | | Etotal =521.100 grad(E)=0.602 E(BOND)=89.322 E(ANGL)=53.192 | | E(DIHE)=101.024 E(IMPR)=12.622 E(VDW )=149.988 E(ELEC)=291.552 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=10.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2617.562 E(kin)=8881.545 temperature=495.526 | | Etotal =-11499.107 grad(E)=35.279 E(BOND)=2793.278 E(ANGL)=2490.561 | | E(DIHE)=1850.572 E(IMPR)=202.688 E(VDW )=308.287 E(ELEC)=-19239.415 | | E(HARM)=0.000 E(CDIH)=25.679 E(NCS )=0.000 E(NOE )=69.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.470 E(kin)=8966.851 temperature=500.285 | | Etotal =-11549.321 grad(E)=35.098 E(BOND)=2807.735 E(ANGL)=2383.953 | | E(DIHE)=1859.567 E(IMPR)=195.659 E(VDW )=364.382 E(ELEC)=-19252.415 | | E(HARM)=0.000 E(CDIH)=20.879 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)=30.928 E(kin)=47.392 temperature=2.644 | | Etotal =52.749 grad(E)=0.199 E(BOND)=44.140 E(ANGL)=46.674 | | E(DIHE)=6.625 E(IMPR)=7.134 E(VDW )=85.697 E(ELEC)=68.875 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2439.025 E(kin)=8967.431 temperature=500.318 | | Etotal =-11406.456 grad(E)=35.189 E(BOND)=2837.222 E(ANGL)=2430.556 | | E(DIHE)=1900.677 E(IMPR)=198.295 E(VDW )=575.936 E(ELEC)=-19441.239 | | E(HARM)=0.000 E(CDIH)=21.099 E(NCS )=0.000 E(NOE )=70.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=519.277 E(kin)=59.487 temperature=3.319 | | Etotal =514.805 grad(E)=0.595 E(BOND)=88.562 E(ANGL)=53.581 | | E(DIHE)=99.920 E(IMPR)=12.516 E(VDW )=152.667 E(ELEC)=289.576 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=10.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2751.929 E(kin)=8989.091 temperature=501.526 | | Etotal =-11741.021 grad(E)=34.936 E(BOND)=2788.914 E(ANGL)=2437.680 | | E(DIHE)=1848.754 E(IMPR)=207.487 E(VDW )=482.222 E(ELEC)=-19600.981 | | E(HARM)=0.000 E(CDIH)=21.944 E(NCS )=0.000 E(NOE )=72.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2676.992 E(kin)=8980.695 temperature=501.058 | | Etotal =-11657.688 grad(E)=35.006 E(BOND)=2802.706 E(ANGL)=2424.328 | | E(DIHE)=1861.310 E(IMPR)=198.556 E(VDW )=403.029 E(ELEC)=-19426.894 | | E(HARM)=0.000 E(CDIH)=18.835 E(NCS )=0.000 E(NOE )=60.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.840 E(kin)=23.968 temperature=1.337 | | Etotal =55.112 grad(E)=0.151 E(BOND)=36.733 E(ANGL)=27.797 | | E(DIHE)=7.923 E(IMPR)=5.092 E(VDW )=66.729 E(ELEC)=119.296 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=5.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2445.127 E(kin)=8967.771 temperature=500.337 | | Etotal =-11412.898 grad(E)=35.184 E(BOND)=2836.337 E(ANGL)=2430.397 | | E(DIHE)=1899.667 E(IMPR)=198.302 E(VDW )=571.503 E(ELEC)=-19440.871 | | E(HARM)=0.000 E(CDIH)=21.041 E(NCS )=0.000 E(NOE )=70.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=514.017 E(kin)=58.882 temperature=3.285 | | Etotal =509.788 grad(E)=0.589 E(BOND)=87.786 E(ANGL)=53.086 | | E(DIHE)=98.835 E(IMPR)=12.381 E(VDW )=153.527 E(ELEC)=286.486 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=10.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2664.212 E(kin)=9001.195 temperature=502.202 | | Etotal =-11665.407 grad(E)=34.710 E(BOND)=2791.563 E(ANGL)=2377.928 | | E(DIHE)=1863.342 E(IMPR)=187.803 E(VDW )=438.529 E(ELEC)=-19431.663 | | E(HARM)=0.000 E(CDIH)=28.684 E(NCS )=0.000 E(NOE )=78.407 | | 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)=-2720.336 E(kin)=8950.281 temperature=499.361 | | Etotal =-11670.617 grad(E)=34.961 E(BOND)=2792.528 E(ANGL)=2420.569 | | E(DIHE)=1853.900 E(IMPR)=194.664 E(VDW )=438.837 E(ELEC)=-19468.469 | | E(HARM)=0.000 E(CDIH)=22.506 E(NCS )=0.000 E(NOE )=74.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.033 E(kin)=61.377 temperature=3.424 | | Etotal =70.528 grad(E)=0.227 E(BOND)=36.543 E(ANGL)=52.561 | | E(DIHE)=7.930 E(IMPR)=7.577 E(VDW )=52.773 E(ELEC)=71.390 | | E(HARM)=0.000 E(CDIH)=6.817 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2452.007 E(kin)=8967.334 temperature=500.312 | | Etotal =-11419.341 grad(E)=35.178 E(BOND)=2835.241 E(ANGL)=2430.151 | | E(DIHE)=1898.523 E(IMPR)=198.211 E(VDW )=568.186 E(ELEC)=-19441.561 | | E(HARM)=0.000 E(CDIH)=21.077 E(NCS )=0.000 E(NOE )=70.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=509.412 E(kin)=59.009 temperature=3.292 | | Etotal =505.104 grad(E)=0.583 E(BOND)=87.143 E(ANGL)=53.095 | | E(DIHE)=97.861 E(IMPR)=12.297 E(VDW )=153.232 E(ELEC)=283.140 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=10.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.02761 -0.01520 0.04709 ang. mom. [amu A/ps] : 157162.06466-369172.61249-177319.34997 kin. ener. [Kcal/mol] : 1.15372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 15101 exclusions, 5050 interactions(1-4) and 10051 GB exclusions NBONDS: found 699802 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)=-1404.356 E(kin)=8930.038 temperature=498.232 | | Etotal =-10334.394 grad(E)=34.236 E(BOND)=2741.384 E(ANGL)=2441.771 | | E(DIHE)=3105.570 E(IMPR)=262.924 E(VDW )=438.529 E(ELEC)=-19431.663 | | E(HARM)=0.000 E(CDIH)=28.684 E(NCS )=0.000 E(NOE )=78.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1445.150 E(kin)=8986.259 temperature=501.368 | | Etotal =-10431.409 grad(E)=35.003 E(BOND)=2831.782 E(ANGL)=2480.693 | | E(DIHE)=2938.862 E(IMPR)=231.480 E(VDW )=465.396 E(ELEC)=-19464.894 | | E(HARM)=0.000 E(CDIH)=18.343 E(NCS )=0.000 E(NOE )=66.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1353.824 E(kin)=8970.260 temperature=500.476 | | Etotal =-10324.083 grad(E)=35.365 E(BOND)=2841.761 E(ANGL)=2504.483 | | E(DIHE)=2981.404 E(IMPR)=245.182 E(VDW )=442.813 E(ELEC)=-19441.491 | | E(HARM)=0.000 E(CDIH)=22.065 E(NCS )=0.000 E(NOE )=79.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.921 E(kin)=82.124 temperature=4.582 | | Etotal =101.478 grad(E)=0.500 E(BOND)=41.070 E(ANGL)=52.805 | | E(DIHE)=45.006 E(IMPR)=11.529 E(VDW )=30.471 E(ELEC)=35.943 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1466.425 E(kin)=8945.542 temperature=499.097 | | Etotal =-10411.967 grad(E)=35.261 E(BOND)=2910.140 E(ANGL)=2448.449 | | E(DIHE)=2911.073 E(IMPR)=225.265 E(VDW )=523.601 E(ELEC)=-19532.661 | | E(HARM)=0.000 E(CDIH)=17.254 E(NCS )=0.000 E(NOE )=84.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1454.017 E(kin)=8964.595 temperature=500.160 | | Etotal =-10418.612 grad(E)=35.197 E(BOND)=2844.516 E(ANGL)=2458.664 | | E(DIHE)=2931.665 E(IMPR)=232.680 E(VDW )=457.248 E(ELEC)=-19446.973 | | E(HARM)=0.000 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=84.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.299 E(kin)=58.040 temperature=3.238 | | Etotal =62.481 grad(E)=0.401 E(BOND)=53.694 E(ANGL)=49.595 | | E(DIHE)=16.802 E(IMPR)=5.054 E(VDW )=28.659 E(ELEC)=56.220 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=8.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1403.920 E(kin)=8967.428 temperature=500.318 | | Etotal =-10371.348 grad(E)=35.281 E(BOND)=2843.138 E(ANGL)=2481.573 | | E(DIHE)=2956.535 E(IMPR)=238.931 E(VDW )=450.031 E(ELEC)=-19444.232 | | E(HARM)=0.000 E(CDIH)=20.707 E(NCS )=0.000 E(NOE )=81.970 | | 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 100 steps ----------------------- | E(kin)+E(total)=65.151 E(kin)=71.165 temperature=3.971 | | Etotal =96.616 grad(E)=0.461 E(BOND)=47.820 E(ANGL)=56.114 | | E(DIHE)=42.100 E(IMPR)=10.877 E(VDW )=30.447 E(ELEC)=47.263 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=9.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1551.624 E(kin)=8946.294 temperature=499.139 | | Etotal =-10497.919 grad(E)=35.000 E(BOND)=2855.948 E(ANGL)=2400.969 | | E(DIHE)=2909.330 E(IMPR)=218.426 E(VDW )=399.565 E(ELEC)=-19367.453 | | E(HARM)=0.000 E(CDIH)=26.827 E(NCS )=0.000 E(NOE )=58.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1537.945 E(kin)=8971.321 temperature=500.535 | | Etotal =-10509.266 grad(E)=35.087 E(BOND)=2823.230 E(ANGL)=2445.540 | | E(DIHE)=2912.431 E(IMPR)=231.817 E(VDW )=473.161 E(ELEC)=-19487.066 | | E(HARM)=0.000 E(CDIH)=21.051 E(NCS )=0.000 E(NOE )=70.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.305 E(kin)=51.518 temperature=2.874 | | Etotal =52.673 grad(E)=0.380 E(BOND)=50.763 E(ANGL)=44.553 | | E(DIHE)=13.576 E(IMPR)=10.173 E(VDW )=75.097 E(ELEC)=73.600 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=9.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1448.595 E(kin)=8968.725 temperature=500.390 | | Etotal =-10417.320 grad(E)=35.216 E(BOND)=2836.502 E(ANGL)=2469.562 | | E(DIHE)=2941.833 E(IMPR)=236.560 E(VDW )=457.741 E(ELEC)=-19458.510 | | E(HARM)=0.000 E(CDIH)=20.821 E(NCS )=0.000 E(NOE )=78.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.083 E(kin)=65.303 temperature=3.643 | | Etotal =106.653 grad(E)=0.445 E(BOND)=49.715 E(ANGL)=55.222 | | E(DIHE)=40.930 E(IMPR)=11.163 E(VDW )=51.154 E(ELEC)=60.849 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=10.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1594.234 E(kin)=8946.606 temperature=499.156 | | Etotal =-10540.839 grad(E)=35.095 E(BOND)=2872.592 E(ANGL)=2364.604 | | E(DIHE)=2907.274 E(IMPR)=241.131 E(VDW )=444.491 E(ELEC)=-19467.958 | | E(HARM)=0.000 E(CDIH)=25.852 E(NCS )=0.000 E(NOE )=71.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1544.509 E(kin)=8968.421 temperature=500.373 | | Etotal =-10512.930 grad(E)=35.076 E(BOND)=2822.970 E(ANGL)=2449.368 | | E(DIHE)=2914.473 E(IMPR)=222.460 E(VDW )=416.661 E(ELEC)=-19425.209 | | E(HARM)=0.000 E(CDIH)=20.084 E(NCS )=0.000 E(NOE )=66.264 | | 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)=51.795 E(kin)=50.023 temperature=2.791 | | Etotal =69.495 grad(E)=0.168 E(BOND)=36.639 E(ANGL)=44.360 | | E(DIHE)=17.882 E(IMPR)=11.494 E(VDW )=18.226 E(ELEC)=73.574 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=7.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1472.574 E(kin)=8968.649 temperature=500.386 | | Etotal =-10441.223 grad(E)=35.181 E(BOND)=2833.119 E(ANGL)=2464.514 | | E(DIHE)=2934.993 E(IMPR)=233.035 E(VDW )=447.471 E(ELEC)=-19450.185 | | E(HARM)=0.000 E(CDIH)=20.637 E(NCS )=0.000 E(NOE )=75.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.739 E(kin)=61.838 temperature=3.450 | | Etotal =107.017 grad(E)=0.399 E(BOND)=47.155 E(ANGL)=53.437 | | E(DIHE)=38.429 E(IMPR)=12.797 E(VDW )=48.601 E(ELEC)=65.865 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=11.303 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.07211 0.03935 -0.02807 ang. mom. [amu A/ps] :-123578.36830 238464.59389 -26757.03597 kin. ener. [Kcal/mol] : 2.70745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-1817.961 E(kin)=8611.263 temperature=480.446 | | Etotal =-10429.224 grad(E)=34.653 E(BOND)=2824.469 E(ANGL)=2427.890 | | E(DIHE)=2907.274 E(IMPR)=337.583 E(VDW )=444.491 E(ELEC)=-19467.958 | | E(HARM)=0.000 E(CDIH)=25.852 E(NCS )=0.000 E(NOE )=71.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2259.800 E(kin)=8541.340 temperature=476.545 | | Etotal =-10801.139 grad(E)=34.587 E(BOND)=2799.189 E(ANGL)=2347.856 | | E(DIHE)=2908.940 E(IMPR)=265.524 E(VDW )=346.681 E(ELEC)=-19540.648 | | E(HARM)=0.000 E(CDIH)=20.173 E(NCS )=0.000 E(NOE )=51.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2090.233 E(kin)=8567.275 temperature=477.992 | | Etotal =-10657.508 grad(E)=34.646 E(BOND)=2761.714 E(ANGL)=2356.511 | | E(DIHE)=2907.583 E(IMPR)=272.122 E(VDW )=341.526 E(ELEC)=-19389.558 | | E(HARM)=0.000 E(CDIH)=20.887 E(NCS )=0.000 E(NOE )=71.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.408 E(kin)=57.008 temperature=3.181 | | Etotal =118.811 grad(E)=0.260 E(BOND)=55.354 E(ANGL)=41.195 | | E(DIHE)=8.007 E(IMPR)=18.432 E(VDW )=52.524 E(ELEC)=49.472 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=8.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2320.218 E(kin)=8512.442 temperature=474.933 | | Etotal =-10832.660 grad(E)=34.407 E(BOND)=2820.102 E(ANGL)=2284.306 | | E(DIHE)=2914.299 E(IMPR)=241.447 E(VDW )=380.205 E(ELEC)=-19548.743 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.670 E(kin)=8520.415 temperature=475.378 | | Etotal =-10895.084 grad(E)=34.396 E(BOND)=2733.592 E(ANGL)=2324.197 | | E(DIHE)=2903.650 E(IMPR)=251.901 E(VDW )=410.914 E(ELEC)=-19601.306 | | E(HARM)=0.000 E(CDIH)=16.633 E(NCS )=0.000 E(NOE )=65.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.358 E(kin)=56.833 temperature=3.171 | | Etotal =60.982 grad(E)=0.143 E(BOND)=53.603 E(ANGL)=43.072 | | E(DIHE)=11.756 E(IMPR)=10.150 E(VDW )=32.593 E(ELEC)=71.330 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=7.871 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2232.451 E(kin)=8543.845 temperature=476.685 | | Etotal =-10776.296 grad(E)=34.521 E(BOND)=2747.653 E(ANGL)=2340.354 | | E(DIHE)=2905.617 E(IMPR)=262.011 E(VDW )=376.220 E(ELEC)=-19495.432 | | E(HARM)=0.000 E(CDIH)=18.760 E(NCS )=0.000 E(NOE )=68.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.053 E(kin)=61.554 temperature=3.434 | | Etotal =151.750 grad(E)=0.244 E(BOND)=56.271 E(ANGL)=45.135 | | E(DIHE)=10.248 E(IMPR)=17.989 E(VDW )=55.805 E(ELEC)=122.380 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=8.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2381.477 E(kin)=8614.407 temperature=480.622 | | Etotal =-10995.884 grad(E)=34.184 E(BOND)=2750.598 E(ANGL)=2242.878 | | E(DIHE)=2927.003 E(IMPR)=258.875 E(VDW )=443.921 E(ELEC)=-19702.388 | | E(HARM)=0.000 E(CDIH)=9.560 E(NCS )=0.000 E(NOE )=73.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.817 E(kin)=8523.415 temperature=475.545 | | Etotal =-10878.232 grad(E)=34.439 E(BOND)=2749.064 E(ANGL)=2284.162 | | E(DIHE)=2919.439 E(IMPR)=257.491 E(VDW )=380.058 E(ELEC)=-19556.820 | | E(HARM)=0.000 E(CDIH)=17.545 E(NCS )=0.000 E(NOE )=70.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.560 E(kin)=36.215 temperature=2.021 | | Etotal =37.959 grad(E)=0.134 E(BOND)=53.111 E(ANGL)=34.319 | | E(DIHE)=10.361 E(IMPR)=7.472 E(VDW )=27.724 E(ELEC)=54.767 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=6.849 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2273.240 E(kin)=8537.035 temperature=476.305 | | Etotal =-10810.275 grad(E)=34.494 E(BOND)=2748.123 E(ANGL)=2321.623 | | E(DIHE)=2910.224 E(IMPR)=260.504 E(VDW )=377.499 E(ELEC)=-19515.895 | | E(HARM)=0.000 E(CDIH)=18.355 E(NCS )=0.000 E(NOE )=69.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.917 E(kin)=55.280 temperature=3.084 | | Etotal =134.690 grad(E)=0.217 E(BOND)=55.241 E(ANGL)=49.521 | | E(DIHE)=12.176 E(IMPR)=15.456 E(VDW )=48.328 E(ELEC)=108.728 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=8.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2439.050 E(kin)=8503.875 temperature=474.455 | | Etotal =-10942.925 grad(E)=34.560 E(BOND)=2835.697 E(ANGL)=2245.364 | | E(DIHE)=2943.608 E(IMPR)=253.517 E(VDW )=540.034 E(ELEC)=-19851.866 | | E(HARM)=0.000 E(CDIH)=18.017 E(NCS )=0.000 E(NOE )=72.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.376 E(kin)=8519.085 temperature=475.303 | | Etotal =-10984.462 grad(E)=34.404 E(BOND)=2756.387 E(ANGL)=2290.140 | | E(DIHE)=2912.833 E(IMPR)=271.582 E(VDW )=513.668 E(ELEC)=-19827.137 | | E(HARM)=0.000 E(CDIH)=17.529 E(NCS )=0.000 E(NOE )=80.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.011 E(kin)=39.465 temperature=2.202 | | Etotal =39.894 grad(E)=0.153 E(BOND)=51.842 E(ANGL)=34.484 | | E(DIHE)=17.027 E(IMPR)=9.080 E(VDW )=37.042 E(ELEC)=52.402 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=5.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2321.274 E(kin)=8532.548 temperature=476.054 | | Etotal =-10853.821 grad(E)=34.471 E(BOND)=2750.189 E(ANGL)=2313.753 | | E(DIHE)=2910.876 E(IMPR)=263.274 E(VDW )=411.542 E(ELEC)=-19593.705 | | E(HARM)=0.000 E(CDIH)=18.148 E(NCS )=0.000 E(NOE )=72.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.067 E(kin)=52.361 temperature=2.921 | | Etotal =140.332 grad(E)=0.207 E(BOND)=54.529 E(ANGL)=48.191 | | E(DIHE)=13.600 E(IMPR)=14.926 E(VDW )=74.642 E(ELEC)=166.482 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=9.146 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.03929 0.00324 -0.01950 ang. mom. [amu A/ps] : 337954.20124 -63190.34159 110756.95689 kin. ener. [Kcal/mol] : 0.69507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-2707.582 E(kin)=8128.202 temperature=453.495 | | Etotal =-10835.783 grad(E)=34.109 E(BOND)=2784.576 E(ANGL)=2302.220 | | E(DIHE)=2943.608 E(IMPR)=354.923 E(VDW )=540.034 E(ELEC)=-19851.866 | | E(HARM)=0.000 E(CDIH)=18.017 E(NCS )=0.000 E(NOE )=72.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3234.277 E(kin)=8127.887 temperature=453.477 | | Etotal =-11362.164 grad(E)=33.179 E(BOND)=2687.442 E(ANGL)=2066.521 | | E(DIHE)=2907.174 E(IMPR)=289.570 E(VDW )=447.673 E(ELEC)=-19848.935 | | E(HARM)=0.000 E(CDIH)=16.230 E(NCS )=0.000 E(NOE )=72.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3077.345 E(kin)=8129.253 temperature=453.554 | | Etotal =-11206.598 grad(E)=33.541 E(BOND)=2675.181 E(ANGL)=2200.648 | | E(DIHE)=2927.472 E(IMPR)=302.307 E(VDW )=441.294 E(ELEC)=-19840.150 | | E(HARM)=0.000 E(CDIH)=14.104 E(NCS )=0.000 E(NOE )=72.546 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.259 E(kin)=61.068 temperature=3.407 | | Etotal =150.756 grad(E)=0.248 E(BOND)=53.867 E(ANGL)=54.715 | | E(DIHE)=13.423 E(IMPR)=15.864 E(VDW )=31.395 E(ELEC)=58.536 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3368.038 E(kin)=8056.643 temperature=449.502 | | Etotal =-11424.681 grad(E)=33.367 E(BOND)=2654.161 E(ANGL)=2111.496 | | E(DIHE)=2891.651 E(IMPR)=275.888 E(VDW )=447.019 E(ELEC)=-19893.224 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=75.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3299.824 E(kin)=8081.738 temperature=450.903 | | Etotal =-11381.562 grad(E)=33.361 E(BOND)=2652.942 E(ANGL)=2155.197 | | E(DIHE)=2909.253 E(IMPR)=282.084 E(VDW )=439.378 E(ELEC)=-19910.977 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=75.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.365 E(kin)=38.288 temperature=2.136 | | Etotal =55.261 grad(E)=0.226 E(BOND)=49.439 E(ANGL)=30.412 | | E(DIHE)=7.673 E(IMPR)=17.166 E(VDW )=23.445 E(ELEC)=53.509 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=7.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3188.585 E(kin)=8105.495 temperature=452.228 | | Etotal =-11294.080 grad(E)=33.451 E(BOND)=2664.062 E(ANGL)=2177.923 | | E(DIHE)=2918.363 E(IMPR)=292.196 E(VDW )=440.336 E(ELEC)=-19875.564 | | E(HARM)=0.000 E(CDIH)=14.712 E(NCS )=0.000 E(NOE )=73.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.035 E(kin)=56.232 temperature=3.137 | | Etotal =143.331 grad(E)=0.253 E(BOND)=52.883 E(ANGL)=49.757 | | E(DIHE)=14.231 E(IMPR)=19.376 E(VDW )=27.723 E(ELEC)=66.325 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=7.006 | | 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 705992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3471.300 E(kin)=8058.231 temperature=449.591 | | Etotal =-11529.531 grad(E)=33.271 E(BOND)=2676.202 E(ANGL)=2155.736 | | E(DIHE)=2850.286 E(IMPR)=291.330 E(VDW )=545.342 E(ELEC)=-20119.968 | | E(HARM)=0.000 E(CDIH)=12.174 E(NCS )=0.000 E(NOE )=59.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3395.261 E(kin)=8077.735 temperature=450.679 | | Etotal =-11472.996 grad(E)=33.233 E(BOND)=2644.345 E(ANGL)=2144.491 | | E(DIHE)=2873.982 E(IMPR)=278.867 E(VDW )=524.730 E(ELEC)=-20028.382 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=72.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.795 E(kin)=34.248 temperature=1.911 | | Etotal =49.377 grad(E)=0.121 E(BOND)=41.916 E(ANGL)=40.964 | | E(DIHE)=13.434 E(IMPR)=15.456 E(VDW )=27.262 E(ELEC)=72.167 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=7.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3257.477 E(kin)=8096.242 temperature=451.712 | | Etotal =-11353.719 grad(E)=33.378 E(BOND)=2657.489 E(ANGL)=2166.779 | | E(DIHE)=2903.569 E(IMPR)=287.753 E(VDW )=468.467 E(ELEC)=-19926.503 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=73.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.479 E(kin)=51.675 temperature=2.883 | | Etotal =147.044 grad(E)=0.241 E(BOND)=50.363 E(ANGL)=49.581 | | E(DIHE)=25.157 E(IMPR)=19.219 E(VDW )=48.403 E(ELEC)=99.289 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=7.181 | | 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 707744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3366.449 E(kin)=8003.594 temperature=446.543 | | Etotal =-11370.042 grad(E)=33.415 E(BOND)=2700.490 E(ANGL)=2108.679 | | E(DIHE)=2901.720 E(IMPR)=297.090 E(VDW )=595.928 E(ELEC)=-20048.852 | | E(HARM)=0.000 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=62.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3469.525 E(kin)=8051.985 temperature=449.243 | | Etotal =-11521.510 grad(E)=33.116 E(BOND)=2641.925 E(ANGL)=2134.086 | | E(DIHE)=2885.376 E(IMPR)=294.473 E(VDW )=509.631 E(ELEC)=-20071.363 | | E(HARM)=0.000 E(CDIH)=15.284 E(NCS )=0.000 E(NOE )=69.078 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.392 E(kin)=54.751 temperature=3.055 | | Etotal =75.434 grad(E)=0.273 E(BOND)=48.114 E(ANGL)=29.526 | | E(DIHE)=12.968 E(IMPR)=8.481 E(VDW )=33.162 E(ELEC)=39.054 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=5.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3310.489 E(kin)=8085.178 temperature=451.094 | | Etotal =-11395.667 grad(E)=33.313 E(BOND)=2653.598 E(ANGL)=2158.606 | | E(DIHE)=2899.021 E(IMPR)=289.433 E(VDW )=478.758 E(ELEC)=-19962.718 | | E(HARM)=0.000 E(CDIH)=15.214 E(NCS )=0.000 E(NOE )=72.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.495 E(kin)=55.851 temperature=3.116 | | Etotal =151.387 grad(E)=0.274 E(BOND)=50.264 E(ANGL)=47.561 | | E(DIHE)=24.057 E(IMPR)=17.421 E(VDW )=48.475 E(ELEC)=108.211 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.04440 0.04013 0.02265 ang. mom. [amu A/ps] : -28472.57699 -35226.50369 -3047.95055 kin. ener. [Kcal/mol] : 1.47111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-3496.994 E(kin)=7747.351 temperature=432.246 | | Etotal =-11244.345 grad(E)=33.077 E(BOND)=2651.800 E(ANGL)=2164.229 | | E(DIHE)=2901.720 E(IMPR)=415.927 E(VDW )=595.928 E(ELEC)=-20048.852 | | E(HARM)=0.000 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=62.580 | | 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 709587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4325.150 E(kin)=7596.890 temperature=423.852 | | Etotal =-11922.040 grad(E)=32.006 E(BOND)=2529.305 E(ANGL)=2048.884 | | E(DIHE)=2866.036 E(IMPR)=299.148 E(VDW )=406.896 E(ELEC)=-20159.547 | | E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=74.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4026.305 E(kin)=7714.820 temperature=430.431 | | Etotal =-11741.125 grad(E)=32.487 E(BOND)=2539.363 E(ANGL)=2059.508 | | E(DIHE)=2874.850 E(IMPR)=340.738 E(VDW )=428.908 E(ELEC)=-20064.241 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=63.796 | | 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)=253.517 E(kin)=66.774 temperature=3.726 | | Etotal =207.928 grad(E)=0.317 E(BOND)=54.125 E(ANGL)=55.704 | | E(DIHE)=10.476 E(IMPR)=31.482 E(VDW )=62.186 E(ELEC)=63.507 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4390.429 E(kin)=7608.867 temperature=424.520 | | Etotal =-11999.296 grad(E)=32.046 E(BOND)=2461.733 E(ANGL)=2053.128 | | E(DIHE)=2863.187 E(IMPR)=315.436 E(VDW )=522.256 E(ELEC)=-20299.734 | | E(HARM)=0.000 E(CDIH)=17.296 E(NCS )=0.000 E(NOE )=67.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4321.317 E(kin)=7626.501 temperature=425.504 | | Etotal =-11947.818 grad(E)=32.223 E(BOND)=2496.866 E(ANGL)=2002.924 | | E(DIHE)=2876.010 E(IMPR)=312.855 E(VDW )=436.007 E(ELEC)=-20157.977 | | E(HARM)=0.000 E(CDIH)=13.649 E(NCS )=0.000 E(NOE )=71.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.901 E(kin)=47.964 temperature=2.676 | | Etotal =61.137 grad(E)=0.174 E(BOND)=43.701 E(ANGL)=27.790 | | E(DIHE)=9.774 E(IMPR)=9.438 E(VDW )=51.321 E(ELEC)=102.178 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=7.422 | | 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)=-4173.811 E(kin)=7670.660 temperature=427.967 | | Etotal =-11844.471 grad(E)=32.355 E(BOND)=2518.114 E(ANGL)=2031.216 | | E(DIHE)=2875.430 E(IMPR)=326.797 E(VDW )=432.458 E(ELEC)=-20111.109 | | E(HARM)=0.000 E(CDIH)=14.801 E(NCS )=0.000 E(NOE )=67.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.611 E(kin)=73.005 temperature=4.073 | | Etotal =184.842 grad(E)=0.288 E(BOND)=53.583 E(ANGL)=52.326 | | E(DIHE)=10.148 E(IMPR)=27.101 E(VDW )=57.123 E(ELEC)=97.126 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=7.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4465.547 E(kin)=7626.976 temperature=425.530 | | Etotal =-12092.523 grad(E)=32.361 E(BOND)=2496.320 E(ANGL)=2018.347 | | E(DIHE)=2868.910 E(IMPR)=275.034 E(VDW )=629.318 E(ELEC)=-20465.321 | | E(HARM)=0.000 E(CDIH)=16.956 E(NCS )=0.000 E(NOE )=67.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4374.019 E(kin)=7628.576 temperature=425.619 | | Etotal =-12002.595 grad(E)=32.191 E(BOND)=2511.345 E(ANGL)=2019.297 | | E(DIHE)=2879.864 E(IMPR)=302.870 E(VDW )=578.443 E(ELEC)=-20376.751 | | E(HARM)=0.000 E(CDIH)=14.651 E(NCS )=0.000 E(NOE )=67.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.850 E(kin)=46.616 temperature=2.601 | | Etotal =73.059 grad(E)=0.174 E(BOND)=47.939 E(ANGL)=24.435 | | E(DIHE)=8.643 E(IMPR)=11.303 E(VDW )=33.917 E(ELEC)=94.293 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4240.547 E(kin)=7656.632 temperature=427.185 | | Etotal =-11897.179 grad(E)=32.300 E(BOND)=2515.858 E(ANGL)=2027.243 | | E(DIHE)=2876.908 E(IMPR)=318.821 E(VDW )=481.119 E(ELEC)=-20199.656 | | E(HARM)=0.000 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=67.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.675 E(kin)=68.345 temperature=3.813 | | Etotal =173.531 grad(E)=0.267 E(BOND)=51.868 E(ANGL)=45.342 | | E(DIHE)=9.895 E(IMPR)=25.680 E(VDW )=85.409 E(ELEC)=157.905 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4463.565 E(kin)=7702.926 temperature=429.768 | | Etotal =-12166.491 grad(E)=31.810 E(BOND)=2358.810 E(ANGL)=2008.842 | | E(DIHE)=2901.148 E(IMPR)=301.604 E(VDW )=552.561 E(ELEC)=-20370.363 | | E(HARM)=0.000 E(CDIH)=16.905 E(NCS )=0.000 E(NOE )=64.003 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4453.520 E(kin)=7617.608 temperature=425.007 | | Etotal =-12071.128 grad(E)=32.109 E(BOND)=2491.196 E(ANGL)=1995.543 | | E(DIHE)=2895.507 E(IMPR)=307.578 E(VDW )=610.551 E(ELEC)=-20460.976 | | E(HARM)=0.000 E(CDIH)=14.911 E(NCS )=0.000 E(NOE )=74.563 | | 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)=22.290 E(kin)=39.518 temperature=2.205 | | Etotal =44.042 grad(E)=0.215 E(BOND)=51.835 E(ANGL)=29.538 | | E(DIHE)=17.851 E(IMPR)=11.651 E(VDW )=32.127 E(ELEC)=47.200 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4293.790 E(kin)=7646.876 temperature=426.640 | | Etotal =-11940.666 grad(E)=32.252 E(BOND)=2509.692 E(ANGL)=2019.318 | | E(DIHE)=2881.558 E(IMPR)=316.010 E(VDW )=513.477 E(ELEC)=-20264.986 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=69.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.829 E(kin)=64.647 temperature=3.607 | | Etotal =169.538 grad(E)=0.268 E(BOND)=52.948 E(ANGL)=44.142 | | E(DIHE)=14.763 E(IMPR)=23.499 E(VDW )=94.182 E(ELEC)=179.057 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.05741 0.01539 -0.02273 ang. mom. [amu A/ps] : -72911.64150 -27984.22487 -68121.29205 kin. ener. [Kcal/mol] : 1.45489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-4944.687 E(kin)=7089.523 temperature=395.544 | | Etotal =-12034.210 grad(E)=31.561 E(BOND)=2316.438 E(ANGL)=2062.853 | | E(DIHE)=2901.148 E(IMPR)=422.246 E(VDW )=552.561 E(ELEC)=-20370.363 | | E(HARM)=0.000 E(CDIH)=16.905 E(NCS )=0.000 E(NOE )=64.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5331.170 E(kin)=7172.443 temperature=400.170 | | Etotal =-12503.613 grad(E)=31.028 E(BOND)=2274.195 E(ANGL)=1947.731 | | E(DIHE)=2882.798 E(IMPR)=338.529 E(VDW )=586.805 E(ELEC)=-20622.431 | | E(HARM)=0.000 E(CDIH)=18.487 E(NCS )=0.000 E(NOE )=70.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5154.685 E(kin)=7218.393 temperature=402.734 | | Etotal =-12373.079 grad(E)=31.141 E(BOND)=2365.545 E(ANGL)=1952.010 | | E(DIHE)=2889.648 E(IMPR)=358.025 E(VDW )=568.946 E(ELEC)=-20593.602 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=72.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.701 E(kin)=40.572 temperature=2.264 | | Etotal =126.915 grad(E)=0.201 E(BOND)=38.184 E(ANGL)=32.116 | | E(DIHE)=11.590 E(IMPR)=25.077 E(VDW )=38.710 E(ELEC)=110.473 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=4.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5463.576 E(kin)=7195.961 temperature=401.483 | | Etotal =-12659.537 grad(E)=30.716 E(BOND)=2304.917 E(ANGL)=1873.144 | | E(DIHE)=2861.801 E(IMPR)=329.671 E(VDW )=648.294 E(ELEC)=-20759.476 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=70.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5409.276 E(kin)=7185.689 temperature=400.910 | | Etotal =-12594.965 grad(E)=30.896 E(BOND)=2337.994 E(ANGL)=1890.397 | | E(DIHE)=2880.694 E(IMPR)=325.687 E(VDW )=581.440 E(ELEC)=-20696.256 | | E(HARM)=0.000 E(CDIH)=14.492 E(NCS )=0.000 E(NOE )=70.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.653 E(kin)=41.511 temperature=2.316 | | Etotal =71.750 grad(E)=0.217 E(BOND)=43.693 E(ANGL)=23.920 | | E(DIHE)=11.375 E(IMPR)=17.328 E(VDW )=26.599 E(ELEC)=33.536 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5281.981 E(kin)=7202.041 temperature=401.822 | | Etotal =-12484.022 grad(E)=31.019 E(BOND)=2351.770 E(ANGL)=1921.204 | | E(DIHE)=2885.171 E(IMPR)=341.856 E(VDW )=575.193 E(ELEC)=-20644.929 | | E(HARM)=0.000 E(CDIH)=14.385 E(NCS )=0.000 E(NOE )=71.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.422 E(kin)=44.182 temperature=2.465 | | Etotal =151.447 grad(E)=0.242 E(BOND)=43.282 E(ANGL)=41.843 | | E(DIHE)=12.325 E(IMPR)=26.944 E(VDW )=33.794 E(ELEC)=96.431 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=3.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5564.114 E(kin)=7104.564 temperature=396.383 | | Etotal =-12668.678 grad(E)=30.800 E(BOND)=2325.820 E(ANGL)=1959.855 | | E(DIHE)=2862.398 E(IMPR)=324.272 E(VDW )=557.009 E(ELEC)=-20788.617 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=69.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5492.563 E(kin)=7180.123 temperature=400.599 | | Etotal =-12672.686 grad(E)=30.808 E(BOND)=2325.815 E(ANGL)=1891.661 | | E(DIHE)=2865.363 E(IMPR)=316.450 E(VDW )=610.961 E(ELEC)=-20763.390 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=66.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.248 E(kin)=35.520 temperature=1.982 | | Etotal =52.776 grad(E)=0.170 E(BOND)=39.232 E(ANGL)=35.186 | | E(DIHE)=9.977 E(IMPR)=10.229 E(VDW )=44.278 E(ELEC)=30.273 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5352.175 E(kin)=7194.735 temperature=401.414 | | Etotal =-12546.910 grad(E)=30.948 E(BOND)=2343.118 E(ANGL)=1911.356 | | E(DIHE)=2878.568 E(IMPR)=333.387 E(VDW )=587.116 E(ELEC)=-20684.416 | | E(HARM)=0.000 E(CDIH)=14.258 E(NCS )=0.000 E(NOE )=69.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.345 E(kin)=42.763 temperature=2.386 | | Etotal =155.335 grad(E)=0.242 E(BOND)=43.722 E(ANGL)=42.117 | | E(DIHE)=14.888 E(IMPR)=25.735 E(VDW )=41.221 E(ELEC)=98.098 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5555.719 E(kin)=7253.988 temperature=404.720 | | Etotal =-12809.707 grad(E)=30.334 E(BOND)=2296.074 E(ANGL)=1923.271 | | E(DIHE)=2854.603 E(IMPR)=302.127 E(VDW )=670.710 E(ELEC)=-20935.212 | | E(HARM)=0.000 E(CDIH)=19.143 E(NCS )=0.000 E(NOE )=59.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5475.972 E(kin)=7170.912 temperature=400.085 | | Etotal =-12646.884 grad(E)=30.781 E(BOND)=2323.690 E(ANGL)=1920.780 | | E(DIHE)=2861.258 E(IMPR)=330.983 E(VDW )=635.474 E(ELEC)=-20797.126 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=63.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.436 E(kin)=44.643 temperature=2.491 | | Etotal =56.392 grad(E)=0.220 E(BOND)=27.683 E(ANGL)=37.389 | | E(DIHE)=4.399 E(IMPR)=12.133 E(VDW )=36.865 E(ELEC)=66.891 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=5.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5383.124 E(kin)=7188.779 temperature=401.082 | | Etotal =-12571.903 grad(E)=30.907 E(BOND)=2338.261 E(ANGL)=1913.712 | | E(DIHE)=2874.241 E(IMPR)=332.786 E(VDW )=599.205 E(ELEC)=-20712.593 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=68.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.398 E(kin)=44.454 temperature=2.480 | | Etotal =144.103 grad(E)=0.248 E(BOND)=41.183 E(ANGL)=41.189 | | E(DIHE)=15.075 E(IMPR)=23.122 E(VDW )=45.306 E(ELEC)=103.527 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.04250 0.01396 -0.02293 ang. mom. [amu A/ps] : -61045.13314 76314.81441 13767.35334 kin. ener. [Kcal/mol] : 0.90791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-5946.752 E(kin)=6721.227 temperature=374.996 | | Etotal =-12667.979 grad(E)=30.192 E(BOND)=2258.967 E(ANGL)=1981.255 | | E(DIHE)=2854.603 E(IMPR)=422.978 E(VDW )=670.710 E(ELEC)=-20935.212 | | E(HARM)=0.000 E(CDIH)=19.143 E(NCS )=0.000 E(NOE )=59.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6404.913 E(kin)=6776.345 temperature=378.071 | | Etotal =-13181.258 grad(E)=29.528 E(BOND)=2241.648 E(ANGL)=1825.293 | | E(DIHE)=2877.820 E(IMPR)=295.739 E(VDW )=616.860 E(ELEC)=-21119.910 | | E(HARM)=0.000 E(CDIH)=12.367 E(NCS )=0.000 E(NOE )=68.925 | | 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)=-6175.800 E(kin)=6779.502 temperature=378.247 | | Etotal =-12955.302 grad(E)=29.876 E(BOND)=2258.603 E(ANGL)=1840.603 | | E(DIHE)=2860.773 E(IMPR)=351.488 E(VDW )=676.043 E(ELEC)=-21023.385 | | E(HARM)=0.000 E(CDIH)=14.104 E(NCS )=0.000 E(NOE )=66.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.553 E(kin)=39.582 temperature=2.208 | | Etotal =132.414 grad(E)=0.194 E(BOND)=36.273 E(ANGL)=37.909 | | E(DIHE)=7.922 E(IMPR)=32.584 E(VDW )=19.793 E(ELEC)=59.012 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=6.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6505.160 E(kin)=6736.269 temperature=375.835 | | Etotal =-13241.430 grad(E)=29.284 E(BOND)=2180.128 E(ANGL)=1787.799 | | E(DIHE)=2865.007 E(IMPR)=303.344 E(VDW )=719.029 E(ELEC)=-21182.430 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=75.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6484.287 E(kin)=6730.696 temperature=375.524 | | Etotal =-13214.983 grad(E)=29.579 E(BOND)=2223.569 E(ANGL)=1788.533 | | E(DIHE)=2870.731 E(IMPR)=313.780 E(VDW )=696.100 E(ELEC)=-21183.417 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=62.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.250 E(kin)=29.988 temperature=1.673 | | Etotal =39.876 grad(E)=0.183 E(BOND)=32.754 E(ANGL)=25.318 | | E(DIHE)=8.136 E(IMPR)=6.519 E(VDW )=25.110 E(ELEC)=38.755 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=6.366 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6330.044 E(kin)=6755.099 temperature=376.886 | | Etotal =-13085.142 grad(E)=29.727 E(BOND)=2241.086 E(ANGL)=1814.568 | | E(DIHE)=2865.752 E(IMPR)=332.634 E(VDW )=686.071 E(ELEC)=-21103.401 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=64.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.409 E(kin)=42.761 temperature=2.386 | | Etotal =162.544 grad(E)=0.240 E(BOND)=38.744 E(ANGL)=41.435 | | E(DIHE)=9.448 E(IMPR)=30.126 E(VDW )=24.733 E(ELEC)=94.312 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=6.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6658.754 E(kin)=6731.674 temperature=375.579 | | Etotal =-13390.428 grad(E)=29.302 E(BOND)=2147.772 E(ANGL)=1823.995 | | E(DIHE)=2879.025 E(IMPR)=308.493 E(VDW )=620.194 E(ELEC)=-21234.171 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=56.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6564.691 E(kin)=6741.131 temperature=376.106 | | Etotal =-13305.822 grad(E)=29.466 E(BOND)=2214.943 E(ANGL)=1777.891 | | E(DIHE)=2871.835 E(IMPR)=314.842 E(VDW )=670.460 E(ELEC)=-21241.524 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=72.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.367 E(kin)=34.895 temperature=1.947 | | Etotal =67.575 grad(E)=0.254 E(BOND)=27.418 E(ANGL)=28.741 | | E(DIHE)=8.698 E(IMPR)=7.774 E(VDW )=46.952 E(ELEC)=34.324 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=7.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6408.259 E(kin)=6750.443 temperature=376.626 | | Etotal =-13158.702 grad(E)=29.640 E(BOND)=2232.372 E(ANGL)=1802.343 | | E(DIHE)=2867.780 E(IMPR)=326.703 E(VDW )=680.867 E(ELEC)=-21149.442 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=67.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.866 E(kin)=40.844 temperature=2.279 | | Etotal =173.083 grad(E)=0.274 E(BOND)=37.460 E(ANGL)=41.459 | | E(DIHE)=9.641 E(IMPR)=26.373 E(VDW )=34.595 E(ELEC)=102.772 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=7.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6482.365 E(kin)=6719.819 temperature=374.917 | | Etotal =-13202.184 grad(E)=29.652 E(BOND)=2217.606 E(ANGL)=1847.869 | | E(DIHE)=2881.367 E(IMPR)=322.675 E(VDW )=679.278 E(ELEC)=-21223.328 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=61.730 | | 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)=-6557.311 E(kin)=6699.850 temperature=373.803 | | Etotal =-13257.161 grad(E)=29.464 E(BOND)=2225.115 E(ANGL)=1795.978 | | E(DIHE)=2882.277 E(IMPR)=326.043 E(VDW )=712.385 E(ELEC)=-21273.846 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=63.370 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.920 E(kin)=36.303 temperature=2.025 | | Etotal =58.323 grad(E)=0.240 E(BOND)=23.334 E(ANGL)=28.082 | | E(DIHE)=7.443 E(IMPR)=9.591 E(VDW )=30.292 E(ELEC)=28.328 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=5.748 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6445.522 E(kin)=6737.795 temperature=375.920 | | Etotal =-13183.317 grad(E)=29.596 E(BOND)=2230.558 E(ANGL)=1800.751 | | E(DIHE)=2871.404 E(IMPR)=326.538 E(VDW )=688.747 E(ELEC)=-21180.543 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=66.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.377 E(kin)=45.394 temperature=2.533 | | Etotal =158.545 grad(E)=0.277 E(BOND)=34.618 E(ANGL)=38.651 | | E(DIHE)=11.089 E(IMPR)=23.340 E(VDW )=36.239 E(ELEC)=104.995 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=7.492 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.02564 0.06694 0.01881 ang. mom. [amu A/ps] : 16600.29398 -54346.42528 -50853.46074 kin. ener. [Kcal/mol] : 1.97319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-6867.387 E(kin)=6192.591 temperature=345.502 | | Etotal =-13059.979 grad(E)=29.571 E(BOND)=2180.693 E(ANGL)=1897.918 | | E(DIHE)=2881.367 E(IMPR)=451.745 E(VDW )=679.278 E(ELEC)=-21223.328 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=61.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7351.913 E(kin)=6338.989 temperature=353.670 | | Etotal =-13690.903 grad(E)=28.883 E(BOND)=2097.154 E(ANGL)=1699.260 | | E(DIHE)=2901.161 E(IMPR)=311.889 E(VDW )=769.029 E(ELEC)=-21537.560 | | E(HARM)=0.000 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=57.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7117.802 E(kin)=6336.103 temperature=353.509 | | Etotal =-13453.905 grad(E)=29.046 E(BOND)=2156.210 E(ANGL)=1742.833 | | E(DIHE)=2886.093 E(IMPR)=338.993 E(VDW )=739.627 E(ELEC)=-21388.630 | | E(HARM)=0.000 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=60.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.448 E(kin)=44.345 temperature=2.474 | | Etotal =146.176 grad(E)=0.278 E(BOND)=33.489 E(ANGL)=40.606 | | E(DIHE)=6.682 E(IMPR)=35.624 E(VDW )=48.723 E(ELEC)=120.279 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=3.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7556.282 E(kin)=6290.674 temperature=350.974 | | Etotal =-13846.955 grad(E)=28.599 E(BOND)=2116.760 E(ANGL)=1654.317 | | E(DIHE)=2893.782 E(IMPR)=325.775 E(VDW )=786.471 E(ELEC)=-21707.665 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=78.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7477.030 E(kin)=6297.305 temperature=351.344 | | Etotal =-13774.335 grad(E)=28.620 E(BOND)=2112.688 E(ANGL)=1667.901 | | E(DIHE)=2893.736 E(IMPR)=325.170 E(VDW )=767.506 E(ELEC)=-21627.048 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=75.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.814 E(kin)=37.141 temperature=2.072 | | Etotal =48.525 grad(E)=0.193 E(BOND)=27.584 E(ANGL)=28.656 | | E(DIHE)=10.758 E(IMPR)=16.123 E(VDW )=35.920 E(ELEC)=70.694 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7297.416 E(kin)=6316.704 temperature=352.426 | | Etotal =-13614.120 grad(E)=28.833 E(BOND)=2134.449 E(ANGL)=1705.367 | | E(DIHE)=2889.914 E(IMPR)=332.081 E(VDW )=753.567 E(ELEC)=-21507.839 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=68.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=209.526 E(kin)=45.269 temperature=2.526 | | Etotal =193.727 grad(E)=0.321 E(BOND)=37.613 E(ANGL)=51.368 | | E(DIHE)=9.736 E(IMPR)=28.501 E(VDW )=45.016 E(ELEC)=154.736 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=9.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7511.442 E(kin)=6291.622 temperature=351.027 | | Etotal =-13803.064 grad(E)=28.808 E(BOND)=2121.205 E(ANGL)=1676.065 | | E(DIHE)=2883.600 E(IMPR)=308.404 E(VDW )=766.443 E(ELEC)=-21617.514 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=50.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7530.005 E(kin)=6268.123 temperature=349.716 | | Etotal =-13798.128 grad(E)=28.577 E(BOND)=2110.364 E(ANGL)=1682.229 | | E(DIHE)=2882.110 E(IMPR)=307.838 E(VDW )=837.190 E(ELEC)=-21690.228 | | E(HARM)=0.000 E(CDIH)=12.420 E(NCS )=0.000 E(NOE )=59.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.796 E(kin)=35.034 temperature=1.955 | | Etotal =37.737 grad(E)=0.206 E(BOND)=26.764 E(ANGL)=23.843 | | E(DIHE)=8.167 E(IMPR)=13.873 E(VDW )=41.281 E(ELEC)=43.266 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=5.724 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7374.946 E(kin)=6300.510 temperature=351.523 | | Etotal =-13675.456 grad(E)=28.748 E(BOND)=2126.421 E(ANGL)=1697.655 | | E(DIHE)=2887.313 E(IMPR)=324.000 E(VDW )=781.441 E(ELEC)=-21568.635 | | E(HARM)=0.000 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=65.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.587 E(kin)=47.956 temperature=2.676 | | Etotal =181.711 grad(E)=0.312 E(BOND)=36.206 E(ANGL)=45.471 | | E(DIHE)=9.948 E(IMPR)=27.135 E(VDW )=58.932 E(ELEC)=154.850 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=9.256 | | 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 725254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7560.523 E(kin)=6267.918 temperature=349.705 | | Etotal =-13828.442 grad(E)=28.621 E(BOND)=2157.577 E(ANGL)=1692.531 | | E(DIHE)=2883.024 E(IMPR)=298.820 E(VDW )=665.855 E(ELEC)=-21606.980 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=72.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7540.247 E(kin)=6278.085 temperature=350.272 | | Etotal =-13818.332 grad(E)=28.594 E(BOND)=2111.319 E(ANGL)=1685.489 | | E(DIHE)=2890.369 E(IMPR)=320.425 E(VDW )=685.454 E(ELEC)=-21587.279 | | E(HARM)=0.000 E(CDIH)=12.587 E(NCS )=0.000 E(NOE )=63.303 | | 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)=11.253 E(kin)=29.392 temperature=1.640 | | Etotal =30.075 grad(E)=0.170 E(BOND)=23.133 E(ANGL)=24.680 | | E(DIHE)=6.970 E(IMPR)=8.446 E(VDW )=28.868 E(ELEC)=32.783 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=5.634 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7416.271 E(kin)=6294.904 temperature=351.210 | | Etotal =-13711.175 grad(E)=28.709 E(BOND)=2122.645 E(ANGL)=1694.613 | | E(DIHE)=2888.077 E(IMPR)=323.107 E(VDW )=757.444 E(ELEC)=-21573.296 | | E(HARM)=0.000 E(CDIH)=11.251 E(NCS )=0.000 E(NOE )=64.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.370 E(kin)=45.112 temperature=2.517 | | Etotal =169.758 grad(E)=0.291 E(BOND)=34.054 E(ANGL)=41.602 | | E(DIHE)=9.387 E(IMPR)=23.926 E(VDW )=67.384 E(ELEC)=135.343 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=8.552 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.01211 0.00421 0.00011 ang. mom. [amu A/ps] :-194675.68348 224536.86885 81891.60658 kin. ener. [Kcal/mol] : 0.05905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-7913.846 E(kin)=5782.827 temperature=322.640 | | Etotal =-13696.673 grad(E)=28.594 E(BOND)=2122.241 E(ANGL)=1740.107 | | E(DIHE)=2883.024 E(IMPR)=418.348 E(VDW )=665.855 E(ELEC)=-21606.980 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=72.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8330.763 E(kin)=5841.860 temperature=325.934 | | Etotal =-14172.623 grad(E)=28.103 E(BOND)=2042.421 E(ANGL)=1655.067 | | E(DIHE)=2869.693 E(IMPR)=302.750 E(VDW )=789.430 E(ELEC)=-21907.857 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=67.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8149.575 E(kin)=5878.197 temperature=327.961 | | Etotal =-14027.773 grad(E)=28.039 E(BOND)=2060.961 E(ANGL)=1633.154 | | E(DIHE)=2880.769 E(IMPR)=326.902 E(VDW )=712.824 E(ELEC)=-21724.196 | | E(HARM)=0.000 E(CDIH)=12.667 E(NCS )=0.000 E(NOE )=69.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.966 E(kin)=34.488 temperature=1.924 | | Etotal =129.477 grad(E)=0.261 E(BOND)=27.429 E(ANGL)=29.535 | | E(DIHE)=5.285 E(IMPR)=24.683 E(VDW )=34.351 E(ELEC)=106.232 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8616.321 E(kin)=5880.325 temperature=328.080 | | Etotal =-14496.646 grad(E)=27.473 E(BOND)=2013.022 E(ANGL)=1570.915 | | E(DIHE)=2886.463 E(IMPR)=311.005 E(VDW )=838.636 E(ELEC)=-22203.708 | | E(HARM)=0.000 E(CDIH)=18.939 E(NCS )=0.000 E(NOE )=68.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8511.583 E(kin)=5860.512 temperature=326.974 | | Etotal =-14372.095 grad(E)=27.623 E(BOND)=2037.041 E(ANGL)=1587.035 | | E(DIHE)=2884.056 E(IMPR)=297.805 E(VDW )=908.005 E(ELEC)=-22159.903 | | E(HARM)=0.000 E(CDIH)=11.249 E(NCS )=0.000 E(NOE )=62.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.290 E(kin)=36.640 temperature=2.044 | | Etotal =70.103 grad(E)=0.176 E(BOND)=33.971 E(ANGL)=32.693 | | E(DIHE)=8.067 E(IMPR)=14.684 E(VDW )=65.240 E(ELEC)=95.499 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=4.567 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8330.579 E(kin)=5869.355 temperature=327.468 | | Etotal =-14199.934 grad(E)=27.831 E(BOND)=2049.001 E(ANGL)=1610.095 | | E(DIHE)=2882.412 E(IMPR)=312.354 E(VDW )=810.415 E(ELEC)=-21942.050 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=65.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.759 E(kin)=36.662 temperature=2.045 | | Etotal =201.194 grad(E)=0.305 E(BOND)=33.109 E(ANGL)=38.759 | | E(DIHE)=7.014 E(IMPR)=24.981 E(VDW )=110.644 E(ELEC)=240.131 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8721.136 E(kin)=5839.808 temperature=325.819 | | Etotal =-14560.945 grad(E)=27.303 E(BOND)=1974.069 E(ANGL)=1543.231 | | E(DIHE)=2903.346 E(IMPR)=285.328 E(VDW )=893.198 E(ELEC)=-22233.030 | | E(HARM)=0.000 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=62.839 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8704.837 E(kin)=5836.490 temperature=325.634 | | Etotal =-14541.327 grad(E)=27.450 E(BOND)=2022.505 E(ANGL)=1553.842 | | E(DIHE)=2885.093 E(IMPR)=306.523 E(VDW )=817.905 E(ELEC)=-22206.851 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=67.728 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.727 E(kin)=40.192 temperature=2.242 | | Etotal =38.600 grad(E)=0.148 E(BOND)=32.502 E(ANGL)=27.876 | | E(DIHE)=9.739 E(IMPR)=13.936 E(VDW )=33.791 E(ELEC)=30.952 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8455.332 E(kin)=5858.400 temperature=326.856 | | Etotal =-14313.731 grad(E)=27.704 E(BOND)=2040.169 E(ANGL)=1591.344 | | E(DIHE)=2883.306 E(IMPR)=310.410 E(VDW )=812.912 E(ELEC)=-22030.317 | | E(HARM)=0.000 E(CDIH)=11.948 E(NCS )=0.000 E(NOE )=66.497 | | 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 150 steps ----------------------- | E(kin)+E(total)=248.231 E(kin)=40.922 temperature=2.283 | | Etotal =231.046 grad(E)=0.319 E(BOND)=35.199 E(ANGL)=44.314 | | E(DIHE)=8.125 E(IMPR)=22.098 E(VDW )=92.490 E(ELEC)=233.117 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=6.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8721.486 E(kin)=5846.828 temperature=326.211 | | Etotal =-14568.313 grad(E)=27.383 E(BOND)=1986.787 E(ANGL)=1546.516 | | E(DIHE)=2890.060 E(IMPR)=299.608 E(VDW )=839.248 E(ELEC)=-22196.985 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=55.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8702.060 E(kin)=5825.396 temperature=325.015 | | Etotal =-14527.455 grad(E)=27.469 E(BOND)=2018.314 E(ANGL)=1549.846 | | E(DIHE)=2896.608 E(IMPR)=292.330 E(VDW )=908.392 E(ELEC)=-22264.180 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=62.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.751 E(kin)=35.593 temperature=1.986 | | Etotal =44.023 grad(E)=0.096 E(BOND)=20.475 E(ANGL)=18.225 | | E(DIHE)=8.619 E(IMPR)=7.973 E(VDW )=47.229 E(ELEC)=49.380 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=8.008 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8517.014 E(kin)=5850.149 temperature=326.396 | | Etotal =-14367.162 grad(E)=27.645 E(BOND)=2034.705 E(ANGL)=1580.969 | | E(DIHE)=2886.631 E(IMPR)=305.890 E(VDW )=836.782 E(ELEC)=-22088.783 | | E(HARM)=0.000 E(CDIH)=11.127 E(NCS )=0.000 E(NOE )=65.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.583 E(kin)=42.153 temperature=2.352 | | Etotal =221.553 grad(E)=0.298 E(BOND)=33.520 E(ANGL)=43.344 | | E(DIHE)=10.063 E(IMPR)=21.058 E(VDW )=93.182 E(ELEC)=227.205 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=6.898 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.00336 -0.01759 0.01393 ang. mom. [amu A/ps] : -1624.95693 -74660.72734 56745.57168 kin. ener. [Kcal/mol] : 0.18500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-9060.443 E(kin)=5379.501 temperature=300.137 | | Etotal =-14439.944 grad(E)=27.498 E(BOND)=1954.013 E(ANGL)=1590.045 | | E(DIHE)=2890.060 E(IMPR)=417.222 E(VDW )=839.248 E(ELEC)=-22196.985 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=55.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9583.669 E(kin)=5416.574 temperature=302.206 | | Etotal =-15000.243 grad(E)=26.827 E(BOND)=1899.579 E(ANGL)=1447.729 | | E(DIHE)=2899.153 E(IMPR)=298.613 E(VDW )=888.426 E(ELEC)=-22523.664 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=70.141 | | 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)=-9365.692 E(kin)=5442.144 temperature=303.632 | | Etotal =-14807.837 grad(E)=27.133 E(BOND)=1951.681 E(ANGL)=1499.941 | | E(DIHE)=2894.065 E(IMPR)=319.321 E(VDW )=841.527 E(ELEC)=-22387.854 | | E(HARM)=0.000 E(CDIH)=11.743 E(NCS )=0.000 E(NOE )=61.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.566 E(kin)=35.949 temperature=2.006 | | Etotal =152.284 grad(E)=0.202 E(BOND)=39.080 E(ANGL)=38.706 | | E(DIHE)=6.037 E(IMPR)=25.128 E(VDW )=21.629 E(ELEC)=108.214 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=4.776 | | 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 731854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9747.643 E(kin)=5361.488 temperature=299.132 | | Etotal =-15109.131 grad(E)=26.848 E(BOND)=1981.825 E(ANGL)=1456.272 | | E(DIHE)=2891.167 E(IMPR)=271.073 E(VDW )=956.658 E(ELEC)=-22735.731 | | E(HARM)=0.000 E(CDIH)=10.489 E(NCS )=0.000 E(NOE )=59.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9690.679 E(kin)=5396.276 temperature=301.073 | | Etotal =-15086.954 grad(E)=26.785 E(BOND)=1939.438 E(ANGL)=1477.633 | | E(DIHE)=2888.848 E(IMPR)=298.048 E(VDW )=945.336 E(ELEC)=-22716.765 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=67.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.510 E(kin)=35.442 temperature=1.977 | | Etotal =68.636 grad(E)=0.157 E(BOND)=52.282 E(ANGL)=31.289 | | E(DIHE)=10.490 E(IMPR)=13.234 E(VDW )=24.795 E(ELEC)=80.138 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9528.185 E(kin)=5419.210 temperature=302.353 | | Etotal =-14947.395 grad(E)=26.959 E(BOND)=1945.560 E(ANGL)=1488.787 | | E(DIHE)=2891.457 E(IMPR)=308.685 E(VDW )=893.432 E(ELEC)=-22552.309 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=64.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.671 E(kin)=42.429 temperature=2.367 | | Etotal =182.831 grad(E)=0.251 E(BOND)=46.560 E(ANGL)=36.919 | | E(DIHE)=8.947 E(IMPR)=22.725 E(VDW )=56.880 E(ELEC)=190.031 | | E(HARM)=0.000 E(CDIH)=3.037 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 | ------------------------------------------------------------------------------- NBONDS: found 734206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9827.525 E(kin)=5339.170 temperature=297.887 | | Etotal =-15166.695 grad(E)=26.811 E(BOND)=1913.658 E(ANGL)=1503.692 | | E(DIHE)=2878.967 E(IMPR)=277.761 E(VDW )=1049.325 E(ELEC)=-22861.712 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=58.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9815.490 E(kin)=5386.216 temperature=300.512 | | Etotal =-15201.706 grad(E)=26.644 E(BOND)=1921.628 E(ANGL)=1468.028 | | E(DIHE)=2884.329 E(IMPR)=290.553 E(VDW )=976.519 E(ELEC)=-22817.919 | | E(HARM)=0.000 E(CDIH)=12.640 E(NCS )=0.000 E(NOE )=62.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.974 E(kin)=30.342 temperature=1.693 | | Etotal =42.091 grad(E)=0.174 E(BOND)=45.725 E(ANGL)=28.488 | | E(DIHE)=6.030 E(IMPR)=11.953 E(VDW )=32.385 E(ELEC)=63.651 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=6.045 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9623.954 E(kin)=5408.212 temperature=301.739 | | Etotal =-15032.166 grad(E)=26.854 E(BOND)=1937.582 E(ANGL)=1481.867 | | E(DIHE)=2889.081 E(IMPR)=302.641 E(VDW )=921.128 E(ELEC)=-22640.846 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=63.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.237 E(kin)=41.820 temperature=2.333 | | Etotal =192.996 grad(E)=0.273 E(BOND)=47.639 E(ANGL)=35.706 | | E(DIHE)=8.762 E(IMPR)=21.563 E(VDW )=63.566 E(ELEC)=202.737 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9998.653 E(kin)=5380.712 temperature=300.205 | | Etotal =-15379.365 grad(E)=26.483 E(BOND)=1864.739 E(ANGL)=1514.711 | | E(DIHE)=2860.904 E(IMPR)=285.198 E(VDW )=1030.767 E(ELEC)=-23012.246 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=64.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9887.967 E(kin)=5399.588 temperature=301.258 | | Etotal =-15287.554 grad(E)=26.575 E(BOND)=1925.590 E(ANGL)=1478.675 | | E(DIHE)=2875.898 E(IMPR)=277.755 E(VDW )=1082.447 E(ELEC)=-23004.578 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=66.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.975 E(kin)=27.781 temperature=1.550 | | Etotal =77.564 grad(E)=0.206 E(BOND)=52.583 E(ANGL)=25.930 | | E(DIHE)=8.184 E(IMPR)=9.424 E(VDW )=29.627 E(ELEC)=88.553 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=9.035 | | 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)=-9689.957 E(kin)=5406.056 temperature=301.619 | | Etotal =-15096.013 grad(E)=26.784 E(BOND)=1934.584 E(ANGL)=1481.069 | | E(DIHE)=2885.785 E(IMPR)=296.419 E(VDW )=961.457 E(ELEC)=-22731.779 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=64.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.334 E(kin)=38.969 temperature=2.174 | | Etotal =204.130 grad(E)=0.284 E(BOND)=49.196 E(ANGL)=33.559 | | E(DIHE)=10.340 E(IMPR)=22.069 E(VDW )=90.163 E(ELEC)=239.987 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=7.257 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.00225 0.01786 -0.00781 ang. mom. [amu A/ps] : 169165.05565 57745.26149-126242.31746 kin. ener. [Kcal/mol] : 0.13839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-10416.414 E(kin)=4858.294 temperature=271.058 | | Etotal =-15274.708 grad(E)=26.657 E(BOND)=1835.152 E(ANGL)=1560.396 | | E(DIHE)=2860.904 E(IMPR)=373.757 E(VDW )=1030.767 E(ELEC)=-23012.246 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=64.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10723.413 E(kin)=4924.968 temperature=274.778 | | Etotal =-15648.381 grad(E)=26.203 E(BOND)=1858.205 E(ANGL)=1400.400 | | E(DIHE)=2874.104 E(IMPR)=299.594 E(VDW )=1039.787 E(ELEC)=-23199.430 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=66.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10560.355 E(kin)=4968.277 temperature=277.194 | | Etotal =-15528.632 grad(E)=26.118 E(BOND)=1874.462 E(ANGL)=1421.000 | | E(DIHE)=2874.183 E(IMPR)=289.421 E(VDW )=1028.140 E(ELEC)=-23089.232 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=63.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.804 E(kin)=36.876 temperature=2.057 | | Etotal =93.145 grad(E)=0.257 E(BOND)=34.321 E(ANGL)=39.565 | | E(DIHE)=11.129 E(IMPR)=24.134 E(VDW )=19.597 E(ELEC)=51.709 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=5.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10854.859 E(kin)=4926.584 temperature=274.868 | | Etotal =-15781.443 grad(E)=25.707 E(BOND)=1802.845 E(ANGL)=1433.910 | | E(DIHE)=2883.008 E(IMPR)=270.622 E(VDW )=1078.329 E(ELEC)=-23323.285 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=64.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10784.820 E(kin)=4944.279 temperature=275.855 | | Etotal =-15729.099 grad(E)=25.827 E(BOND)=1855.986 E(ANGL)=1365.895 | | E(DIHE)=2882.613 E(IMPR)=286.176 E(VDW )=1048.769 E(ELEC)=-23245.170 | | E(HARM)=0.000 E(CDIH)=10.414 E(NCS )=0.000 E(NOE )=66.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.102 E(kin)=29.513 temperature=1.647 | | Etotal =44.792 grad(E)=0.172 E(BOND)=35.174 E(ANGL)=26.823 | | E(DIHE)=6.035 E(IMPR)=10.585 E(VDW )=21.174 E(ELEC)=52.826 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=6.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10672.588 E(kin)=4956.278 temperature=276.524 | | Etotal =-15628.865 grad(E)=25.973 E(BOND)=1865.224 E(ANGL)=1393.448 | | E(DIHE)=2878.398 E(IMPR)=287.799 E(VDW )=1038.454 E(ELEC)=-23167.201 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=64.796 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.383 E(kin)=35.488 temperature=1.980 | | Etotal =124.048 grad(E)=0.263 E(BOND)=35.957 E(ANGL)=43.607 | | E(DIHE)=9.895 E(IMPR)=18.705 E(VDW )=22.860 E(ELEC)=93.869 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=6.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10937.693 E(kin)=4957.555 temperature=276.596 | | Etotal =-15895.248 grad(E)=25.474 E(BOND)=1766.350 E(ANGL)=1356.878 | | E(DIHE)=2892.074 E(IMPR)=291.612 E(VDW )=1135.024 E(ELEC)=-23409.300 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=62.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10915.285 E(kin)=4939.614 temperature=275.595 | | Etotal =-15854.900 grad(E)=25.647 E(BOND)=1840.578 E(ANGL)=1352.824 | | E(DIHE)=2888.915 E(IMPR)=280.390 E(VDW )=1091.937 E(ELEC)=-23382.934 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=64.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.649 E(kin)=27.896 temperature=1.556 | | Etotal =31.400 grad(E)=0.161 E(BOND)=29.101 E(ANGL)=28.805 | | E(DIHE)=7.889 E(IMPR)=15.694 E(VDW )=23.347 E(ELEC)=43.173 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10753.487 E(kin)=4950.723 temperature=276.215 | | Etotal =-15704.210 grad(E)=25.864 E(BOND)=1857.009 E(ANGL)=1379.906 | | E(DIHE)=2881.904 E(IMPR)=285.329 E(VDW )=1056.282 E(ELEC)=-23239.112 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=64.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.480 E(kin)=34.069 temperature=1.901 | | Etotal =148.125 grad(E)=0.280 E(BOND)=35.766 E(ANGL)=43.715 | | E(DIHE)=10.516 E(IMPR)=18.099 E(VDW )=34.143 E(ELEC)=129.761 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10999.063 E(kin)=4955.218 temperature=276.465 | | Etotal =-15954.281 grad(E)=25.453 E(BOND)=1807.785 E(ANGL)=1325.131 | | E(DIHE)=2896.522 E(IMPR)=283.131 E(VDW )=1140.764 E(ELEC)=-23477.784 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=60.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10978.970 E(kin)=4936.763 temperature=275.436 | | Etotal =-15915.732 grad(E)=25.549 E(BOND)=1833.292 E(ANGL)=1349.948 | | E(DIHE)=2895.139 E(IMPR)=285.560 E(VDW )=1110.029 E(ELEC)=-23460.220 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=60.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.547 E(kin)=27.572 temperature=1.538 | | Etotal =37.216 grad(E)=0.148 E(BOND)=32.656 E(ANGL)=19.425 | | E(DIHE)=7.438 E(IMPR)=12.090 E(VDW )=24.002 E(ELEC)=29.226 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=3.194 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10809.858 E(kin)=4947.233 temperature=276.020 | | Etotal =-15757.091 grad(E)=25.785 E(BOND)=1851.080 E(ANGL)=1372.417 | | E(DIHE)=2885.212 E(IMPR)=285.387 E(VDW )=1069.719 E(ELEC)=-23294.389 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=63.747 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.677 E(kin)=33.123 temperature=1.848 | | Etotal =158.717 grad(E)=0.288 E(BOND)=36.489 E(ANGL)=41.181 | | E(DIHE)=11.385 E(IMPR)=16.799 E(VDW )=39.496 E(ELEC)=148.353 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.03325 -0.00380 0.01036 ang. mom. [amu A/ps] :-133442.23465 -24556.55836 108178.23661 kin. ener. [Kcal/mol] : 0.44091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-11358.687 E(kin)=4491.498 temperature=250.593 | | Etotal =-15850.185 grad(E)=25.803 E(BOND)=1780.463 E(ANGL)=1366.182 | | E(DIHE)=2896.522 E(IMPR)=373.500 E(VDW )=1140.764 E(ELEC)=-23477.784 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=60.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11821.682 E(kin)=4481.940 temperature=250.060 | | Etotal =-16303.622 grad(E)=25.001 E(BOND)=1731.280 E(ANGL)=1231.143 | | E(DIHE)=2882.095 E(IMPR)=267.928 E(VDW )=1133.242 E(ELEC)=-23626.081 | | E(HARM)=0.000 E(CDIH)=8.626 E(NCS )=0.000 E(NOE )=68.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11662.721 E(kin)=4537.402 temperature=253.154 | | Etotal =-16200.123 grad(E)=25.031 E(BOND)=1774.261 E(ANGL)=1270.226 | | E(DIHE)=2896.480 E(IMPR)=277.210 E(VDW )=1075.224 E(ELEC)=-23562.472 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=59.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.383 E(kin)=46.422 temperature=2.590 | | Etotal =115.186 grad(E)=0.301 E(BOND)=33.153 E(ANGL)=35.404 | | E(DIHE)=8.501 E(IMPR)=19.705 E(VDW )=40.822 E(ELEC)=47.679 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=6.362 | | 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 745297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11972.075 E(kin)=4497.415 temperature=250.923 | | Etotal =-16469.490 grad(E)=24.703 E(BOND)=1752.961 E(ANGL)=1247.616 | | E(DIHE)=2883.995 E(IMPR)=253.361 E(VDW )=1062.005 E(ELEC)=-23743.621 | | E(HARM)=0.000 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=66.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11899.112 E(kin)=4499.739 temperature=251.053 | | Etotal =-16398.850 grad(E)=24.727 E(BOND)=1743.019 E(ANGL)=1244.016 | | E(DIHE)=2881.018 E(IMPR)=257.945 E(VDW )=1081.657 E(ELEC)=-23679.597 | | E(HARM)=0.000 E(CDIH)=8.745 E(NCS )=0.000 E(NOE )=64.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.735 E(kin)=28.533 temperature=1.592 | | Etotal =48.180 grad(E)=0.192 E(BOND)=29.032 E(ANGL)=25.344 | | E(DIHE)=5.650 E(IMPR)=11.079 E(VDW )=30.606 E(ELEC)=43.143 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11780.916 E(kin)=4518.571 temperature=252.104 | | Etotal =-16299.487 grad(E)=24.879 E(BOND)=1758.640 E(ANGL)=1257.121 | | E(DIHE)=2888.749 E(IMPR)=267.577 E(VDW )=1078.440 E(ELEC)=-23621.034 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=62.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.335 E(kin)=42.886 temperature=2.393 | | Etotal =132.920 grad(E)=0.294 E(BOND)=34.857 E(ANGL)=33.461 | | E(DIHE)=10.577 E(IMPR)=18.662 E(VDW )=36.221 E(ELEC)=74.141 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=5.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12022.400 E(kin)=4526.507 temperature=252.546 | | Etotal =-16548.907 grad(E)=24.473 E(BOND)=1735.094 E(ANGL)=1224.230 | | E(DIHE)=2874.977 E(IMPR)=246.085 E(VDW )=1240.757 E(ELEC)=-23950.867 | | E(HARM)=0.000 E(CDIH)=13.912 E(NCS )=0.000 E(NOE )=66.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12024.366 E(kin)=4487.083 temperature=250.347 | | Etotal =-16511.449 grad(E)=24.560 E(BOND)=1735.932 E(ANGL)=1233.079 | | E(DIHE)=2867.414 E(IMPR)=260.647 E(VDW )=1155.483 E(ELEC)=-23840.291 | | E(HARM)=0.000 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=65.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.376 E(kin)=27.316 temperature=1.524 | | Etotal =25.705 grad(E)=0.140 E(BOND)=31.035 E(ANGL)=14.971 | | E(DIHE)=7.996 E(IMPR)=10.343 E(VDW )=67.180 E(ELEC)=76.232 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=5.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11862.066 E(kin)=4508.075 temperature=251.518 | | Etotal =-16370.141 grad(E)=24.773 E(BOND)=1751.071 E(ANGL)=1249.107 | | E(DIHE)=2881.637 E(IMPR)=265.267 E(VDW )=1104.121 E(ELEC)=-23694.120 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=63.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.552 E(kin)=41.173 temperature=2.297 | | Etotal =148.266 grad(E)=0.295 E(BOND)=35.294 E(ANGL)=30.815 | | E(DIHE)=14.037 E(IMPR)=16.689 E(VDW )=60.811 E(ELEC)=127.612 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12114.207 E(kin)=4459.801 temperature=248.825 | | Etotal =-16574.008 grad(E)=24.417 E(BOND)=1720.207 E(ANGL)=1232.784 | | E(DIHE)=2859.732 E(IMPR)=265.000 E(VDW )=1193.299 E(ELEC)=-23915.129 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=61.309 | | 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)=-12076.667 E(kin)=4490.672 temperature=250.547 | | Etotal =-16567.339 grad(E)=24.517 E(BOND)=1738.329 E(ANGL)=1233.507 | | E(DIHE)=2868.788 E(IMPR)=256.827 E(VDW )=1212.948 E(ELEC)=-23951.876 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=62.497 | | 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)=31.270 E(kin)=22.915 temperature=1.278 | | Etotal =35.615 grad(E)=0.155 E(BOND)=28.352 E(ANGL)=18.101 | | E(DIHE)=6.546 E(IMPR)=7.221 E(VDW )=20.619 E(ELEC)=28.183 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11915.716 E(kin)=4503.724 temperature=251.275 | | Etotal =-16419.440 grad(E)=24.709 E(BOND)=1747.885 E(ANGL)=1245.207 | | E(DIHE)=2878.425 E(IMPR)=263.157 E(VDW )=1131.328 E(ELEC)=-23758.559 | | E(HARM)=0.000 E(CDIH)=10.056 E(NCS )=0.000 E(NOE )=63.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.664 E(kin)=38.203 temperature=2.131 | | Etotal =155.227 grad(E)=0.289 E(BOND)=34.142 E(ANGL)=28.978 | | E(DIHE)=13.764 E(IMPR)=15.339 E(VDW )=71.417 E(ELEC)=157.700 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.01027 -0.00827 -0.00140 ang. mom. [amu A/ps] : 45462.11106 -10711.62358 93001.37468 kin. ener. [Kcal/mol] : 0.06316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-12433.807 E(kin)=4047.719 temperature=225.833 | | Etotal =-16481.526 grad(E)=25.009 E(BOND)=1693.112 E(ANGL)=1272.331 | | E(DIHE)=2859.732 E(IMPR)=345.030 E(VDW )=1193.299 E(ELEC)=-23915.129 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=61.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12981.228 E(kin)=4050.345 temperature=225.980 | | Etotal =-17031.573 grad(E)=23.630 E(BOND)=1585.895 E(ANGL)=1131.171 | | E(DIHE)=2879.540 E(IMPR)=263.542 E(VDW )=1212.660 E(ELEC)=-24181.605 | | E(HARM)=0.000 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=69.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12766.831 E(kin)=4099.233 temperature=228.708 | | Etotal =-16866.064 grad(E)=23.965 E(BOND)=1653.748 E(ANGL)=1155.669 | | E(DIHE)=2874.229 E(IMPR)=256.954 E(VDW )=1167.595 E(ELEC)=-24050.859 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=67.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.089 E(kin)=39.511 temperature=2.204 | | Etotal =137.649 grad(E)=0.328 E(BOND)=39.021 E(ANGL)=34.825 | | E(DIHE)=5.722 E(IMPR)=18.031 E(VDW )=24.496 E(ELEC)=89.032 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13082.483 E(kin)=4020.954 temperature=224.340 | | Etotal =-17103.438 grad(E)=23.816 E(BOND)=1600.781 E(ANGL)=1174.683 | | E(DIHE)=2881.575 E(IMPR)=220.084 E(VDW )=1200.293 E(ELEC)=-24245.695 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=58.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13054.955 E(kin)=4045.172 temperature=225.691 | | Etotal =-17100.127 grad(E)=23.516 E(BOND)=1620.381 E(ANGL)=1132.978 | | E(DIHE)=2881.852 E(IMPR)=239.329 E(VDW )=1180.314 E(ELEC)=-24227.880 | | E(HARM)=0.000 E(CDIH)=10.145 E(NCS )=0.000 E(NOE )=62.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.610 E(kin)=22.727 temperature=1.268 | | Etotal =34.239 grad(E)=0.223 E(BOND)=33.226 E(ANGL)=18.566 | | E(DIHE)=4.383 E(IMPR)=10.504 E(VDW )=22.275 E(ELEC)=27.461 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12910.893 E(kin)=4072.203 temperature=227.199 | | Etotal =-16983.096 grad(E)=23.740 E(BOND)=1637.064 E(ANGL)=1144.324 | | E(DIHE)=2878.041 E(IMPR)=248.141 E(VDW )=1173.954 E(ELEC)=-24139.370 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=64.891 | | 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 100 steps ----------------------- | E(kin)+E(total)=185.277 E(kin)=42.065 temperature=2.347 | | Etotal =154.130 grad(E)=0.359 E(BOND)=39.896 E(ANGL)=30.124 | | E(DIHE)=6.365 E(IMPR)=17.187 E(VDW )=24.260 E(ELEC)=110.338 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=6.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13119.046 E(kin)=4023.657 temperature=224.491 | | Etotal =-17142.703 grad(E)=23.537 E(BOND)=1601.105 E(ANGL)=1125.064 | | E(DIHE)=2880.343 E(IMPR)=240.510 E(VDW )=1233.024 E(ELEC)=-24290.384 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=62.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13105.543 E(kin)=4037.269 temperature=225.250 | | Etotal =-17142.812 grad(E)=23.428 E(BOND)=1615.999 E(ANGL)=1131.086 | | E(DIHE)=2880.704 E(IMPR)=240.840 E(VDW )=1208.475 E(ELEC)=-24291.178 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=63.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.179 E(kin)=20.880 temperature=1.165 | | Etotal =20.589 grad(E)=0.161 E(BOND)=29.027 E(ANGL)=18.355 | | E(DIHE)=4.771 E(IMPR)=12.129 E(VDW )=11.878 E(ELEC)=23.302 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12975.776 E(kin)=4060.558 temperature=226.550 | | Etotal =-17036.334 grad(E)=23.636 E(BOND)=1630.042 E(ANGL)=1139.911 | | E(DIHE)=2878.928 E(IMPR)=245.708 E(VDW )=1185.461 E(ELEC)=-24189.972 | | E(HARM)=0.000 E(CDIH)=9.315 E(NCS )=0.000 E(NOE )=64.272 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.980 E(kin)=39.952 temperature=2.229 | | Etotal =147.131 grad(E)=0.341 E(BOND)=37.955 E(ANGL)=27.499 | | E(DIHE)=6.014 E(IMPR)=16.056 E(VDW )=26.537 E(ELEC)=115.838 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=6.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13185.796 E(kin)=4050.735 temperature=226.002 | | Etotal =-17236.531 grad(E)=23.046 E(BOND)=1590.588 E(ANGL)=1064.260 | | E(DIHE)=2880.795 E(IMPR)=249.000 E(VDW )=1278.062 E(ELEC)=-24369.025 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=62.787 | | 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)=-13150.961 E(kin)=4041.030 temperature=225.460 | | Etotal =-17191.991 grad(E)=23.339 E(BOND)=1617.065 E(ANGL)=1124.735 | | E(DIHE)=2872.800 E(IMPR)=240.950 E(VDW )=1296.435 E(ELEC)=-24408.926 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=57.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.687 E(kin)=26.301 temperature=1.467 | | Etotal =42.819 grad(E)=0.248 E(BOND)=31.297 E(ANGL)=20.727 | | E(DIHE)=4.993 E(IMPR)=9.939 E(VDW )=19.649 E(ELEC)=51.483 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=2.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13019.572 E(kin)=4055.676 temperature=226.277 | | Etotal =-17075.249 grad(E)=23.562 E(BOND)=1626.798 E(ANGL)=1136.117 | | E(DIHE)=2877.396 E(IMPR)=244.518 E(VDW )=1213.205 E(ELEC)=-24244.711 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=62.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.842 E(kin)=37.968 temperature=2.118 | | Etotal =145.729 grad(E)=0.345 E(BOND)=36.836 E(ANGL)=26.791 | | E(DIHE)=6.356 E(IMPR)=14.909 E(VDW )=54.164 E(ELEC)=140.411 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=6.250 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.00018 -0.02229 -0.00371 ang. mom. [amu A/ps] : -79604.51479 -84361.26093 -48786.14789 kin. ener. [Kcal/mol] : 0.18344 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-13668.977 E(kin)=3538.779 temperature=197.438 | | Etotal =-17207.756 grad(E)=23.165 E(BOND)=1566.565 E(ANGL)=1097.722 | | E(DIHE)=2880.795 E(IMPR)=268.336 E(VDW )=1278.062 E(ELEC)=-24369.025 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=62.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14073.186 E(kin)=3598.560 temperature=200.774 | | Etotal =-17671.746 grad(E)=22.108 E(BOND)=1544.181 E(ANGL)=1008.532 | | E(DIHE)=2872.104 E(IMPR)=219.107 E(VDW )=1240.009 E(ELEC)=-24621.622 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=60.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13908.534 E(kin)=3634.532 temperature=202.781 | | Etotal =-17543.067 grad(E)=22.430 E(BOND)=1548.277 E(ANGL)=1032.873 | | E(DIHE)=2866.379 E(IMPR)=224.915 E(VDW )=1221.824 E(ELEC)=-24507.766 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=60.873 | | 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)=135.589 E(kin)=36.682 temperature=2.047 | | Etotal =121.616 grad(E)=0.260 E(BOND)=33.384 E(ANGL)=29.732 | | E(DIHE)=7.703 E(IMPR)=11.815 E(VDW )=16.359 E(ELEC)=67.994 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=2.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14190.650 E(kin)=3570.989 temperature=199.235 | | Etotal =-17761.639 grad(E)=22.185 E(BOND)=1555.394 E(ANGL)=996.571 | | E(DIHE)=2879.737 E(IMPR)=203.274 E(VDW )=1332.639 E(ELEC)=-24800.324 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=60.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14142.835 E(kin)=3599.318 temperature=200.816 | | Etotal =-17742.153 grad(E)=22.087 E(BOND)=1520.451 E(ANGL)=1009.533 | | E(DIHE)=2868.877 E(IMPR)=219.717 E(VDW )=1294.460 E(ELEC)=-24724.922 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=60.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.552 E(kin)=19.486 temperature=1.087 | | Etotal =33.004 grad(E)=0.154 E(BOND)=24.099 E(ANGL)=14.813 | | E(DIHE)=4.213 E(IMPR)=6.794 E(VDW )=26.117 E(ELEC)=51.163 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14025.685 E(kin)=3616.925 temperature=201.798 | | Etotal =-17642.610 grad(E)=22.258 E(BOND)=1534.364 E(ANGL)=1021.203 | | E(DIHE)=2867.628 E(IMPR)=222.316 E(VDW )=1258.142 E(ELEC)=-24616.344 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=60.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.229 E(kin)=34.244 temperature=1.911 | | Etotal =133.599 grad(E)=0.274 E(BOND)=32.268 E(ANGL)=26.228 | | E(DIHE)=6.333 E(IMPR)=9.981 E(VDW )=42.354 E(ELEC)=124.135 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=2.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14252.345 E(kin)=3584.257 temperature=199.976 | | Etotal =-17836.602 grad(E)=21.877 E(BOND)=1523.893 E(ANGL)=977.591 | | E(DIHE)=2865.795 E(IMPR)=227.846 E(VDW )=1300.511 E(ELEC)=-24795.204 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=58.664 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14231.181 E(kin)=3592.044 temperature=200.410 | | Etotal =-17823.225 grad(E)=21.949 E(BOND)=1512.574 E(ANGL)=996.239 | | E(DIHE)=2871.145 E(IMPR)=212.430 E(VDW )=1325.095 E(ELEC)=-24806.973 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=58.007 | | 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)=32.328 E(kin)=26.309 temperature=1.468 | | Etotal =38.521 grad(E)=0.209 E(BOND)=29.066 E(ANGL)=21.006 | | E(DIHE)=6.090 E(IMPR)=8.739 E(VDW )=26.205 E(ELEC)=29.620 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=2.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14094.183 E(kin)=3608.631 temperature=201.336 | | Etotal =-17702.815 grad(E)=22.155 E(BOND)=1527.101 E(ANGL)=1012.882 | | E(DIHE)=2868.800 E(IMPR)=219.021 E(VDW )=1280.460 E(ELEC)=-24679.887 | | E(HARM)=0.000 E(CDIH)=8.921 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.328 E(kin)=33.912 temperature=1.892 | | Etotal =140.154 grad(E)=0.293 E(BOND)=32.883 E(ANGL)=27.280 | | E(DIHE)=6.469 E(IMPR)=10.658 E(VDW )=49.204 E(ELEC)=136.532 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14282.099 E(kin)=3596.125 temperature=200.638 | | Etotal =-17878.224 grad(E)=21.606 E(BOND)=1543.029 E(ANGL)=990.729 | | E(DIHE)=2849.613 E(IMPR)=223.918 E(VDW )=1402.780 E(ELEC)=-24962.438 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=65.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14255.767 E(kin)=3588.428 temperature=200.208 | | Etotal =-17844.195 grad(E)=21.889 E(BOND)=1514.580 E(ANGL)=1004.687 | | E(DIHE)=2853.380 E(IMPR)=220.890 E(VDW )=1313.413 E(ELEC)=-24818.685 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=60.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.769 E(kin)=24.528 temperature=1.369 | | Etotal =29.721 grad(E)=0.206 E(BOND)=30.537 E(ANGL)=21.854 | | E(DIHE)=5.813 E(IMPR)=7.922 E(VDW )=47.325 E(ELEC)=73.214 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=4.494 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14134.579 E(kin)=3603.580 temperature=201.054 | | Etotal =-17738.160 grad(E)=22.089 E(BOND)=1523.971 E(ANGL)=1010.833 | | E(DIHE)=2864.945 E(IMPR)=219.488 E(VDW )=1288.698 E(ELEC)=-24714.587 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=60.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.935 E(kin)=33.007 temperature=1.842 | | Etotal =136.751 grad(E)=0.297 E(BOND)=32.764 E(ANGL)=26.270 | | E(DIHE)=9.188 E(IMPR)=10.077 E(VDW )=50.787 E(ELEC)=137.597 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.00569 0.00935 -0.00601 ang. mom. [amu A/ps] : 88193.86002 184339.10143 254015.29941 kin. ener. [Kcal/mol] : 0.05604 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-14730.330 E(kin)=3125.631 temperature=174.388 | | Etotal =-17855.961 grad(E)=21.684 E(BOND)=1521.693 E(ANGL)=1024.509 | | E(DIHE)=2849.613 E(IMPR)=233.737 E(VDW )=1402.780 E(ELEC)=-24962.438 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=65.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15164.740 E(kin)=3164.342 temperature=176.547 | | Etotal =-18329.082 grad(E)=20.754 E(BOND)=1429.633 E(ANGL)=905.694 | | E(DIHE)=2866.862 E(IMPR)=205.686 E(VDW )=1313.826 E(ELEC)=-25117.276 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=61.211 | | 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)=-14977.756 E(kin)=3190.518 temperature=178.008 | | Etotal =-18168.274 grad(E)=21.205 E(BOND)=1453.028 E(ANGL)=953.846 | | E(DIHE)=2862.299 E(IMPR)=201.262 E(VDW )=1320.132 E(ELEC)=-25024.162 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=59.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.013 E(kin)=29.198 temperature=1.629 | | Etotal =129.591 grad(E)=0.276 E(BOND)=27.572 E(ANGL)=25.482 | | E(DIHE)=5.973 E(IMPR)=12.321 E(VDW )=20.929 E(ELEC)=74.273 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=5.559 | | 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 761694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15260.150 E(kin)=3136.676 temperature=175.004 | | Etotal =-18396.826 grad(E)=20.746 E(BOND)=1462.285 E(ANGL)=907.567 | | E(DIHE)=2865.798 E(IMPR)=183.297 E(VDW )=1507.225 E(ELEC)=-25394.996 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=64.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15208.583 E(kin)=3147.664 temperature=175.617 | | Etotal =-18356.247 grad(E)=20.809 E(BOND)=1430.665 E(ANGL)=915.725 | | E(DIHE)=2862.200 E(IMPR)=192.089 E(VDW )=1399.069 E(ELEC)=-25224.139 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=59.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.981 E(kin)=20.411 temperature=1.139 | | Etotal =30.726 grad(E)=0.173 E(BOND)=24.005 E(ANGL)=12.772 | | E(DIHE)=4.710 E(IMPR)=6.668 E(VDW )=61.975 E(ELEC)=93.364 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=3.679 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15093.170 E(kin)=3169.091 temperature=176.812 | | Etotal =-18262.260 grad(E)=21.007 E(BOND)=1441.847 E(ANGL)=934.785 | | E(DIHE)=2862.249 E(IMPR)=196.676 E(VDW )=1359.601 E(ELEC)=-25124.150 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=59.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.772 E(kin)=33.071 temperature=1.845 | | Etotal =133.050 grad(E)=0.304 E(BOND)=28.165 E(ANGL)=27.740 | | E(DIHE)=5.379 E(IMPR)=10.917 E(VDW )=60.805 E(ELEC)=130.822 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=4.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15283.171 E(kin)=3147.092 temperature=175.585 | | Etotal =-18430.263 grad(E)=20.702 E(BOND)=1426.486 E(ANGL)=906.865 | | E(DIHE)=2850.844 E(IMPR)=188.796 E(VDW )=1394.841 E(ELEC)=-25264.095 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=58.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15279.595 E(kin)=3139.921 temperature=175.185 | | Etotal =-18419.517 grad(E)=20.691 E(BOND)=1426.517 E(ANGL)=911.192 | | E(DIHE)=2858.905 E(IMPR)=193.564 E(VDW )=1465.428 E(ELEC)=-25341.125 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=59.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.489 E(kin)=20.622 temperature=1.151 | | Etotal =19.990 grad(E)=0.209 E(BOND)=18.975 E(ANGL)=12.960 | | E(DIHE)=4.445 E(IMPR)=8.330 E(VDW )=29.284 E(ELEC)=37.013 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=4.926 | | 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)=-15155.311 E(kin)=3159.368 temperature=176.270 | | Etotal =-18314.679 grad(E)=20.901 E(BOND)=1436.737 E(ANGL)=926.921 | | E(DIHE)=2861.135 E(IMPR)=195.639 E(VDW )=1394.876 E(ELEC)=-25196.475 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=59.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.301 E(kin)=32.557 temperature=1.816 | | Etotal =132.023 grad(E)=0.313 E(BOND)=26.478 E(ANGL)=26.319 | | E(DIHE)=5.325 E(IMPR)=10.234 E(VDW )=72.384 E(ELEC)=149.426 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=4.800 | | 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 766069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15322.793 E(kin)=3119.859 temperature=174.066 | | Etotal =-18442.652 grad(E)=20.843 E(BOND)=1424.549 E(ANGL)=915.196 | | E(DIHE)=2852.680 E(IMPR)=207.271 E(VDW )=1491.326 E(ELEC)=-25402.976 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=62.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15296.045 E(kin)=3141.451 temperature=175.270 | | Etotal =-18437.495 grad(E)=20.677 E(BOND)=1427.556 E(ANGL)=915.756 | | E(DIHE)=2855.786 E(IMPR)=197.280 E(VDW )=1459.096 E(ELEC)=-25362.737 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=61.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.753 E(kin)=16.649 temperature=0.929 | | Etotal =23.560 grad(E)=0.167 E(BOND)=19.702 E(ANGL)=11.774 | | E(DIHE)=3.278 E(IMPR)=9.701 E(VDW )=29.332 E(ELEC)=53.409 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=3.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15190.495 E(kin)=3154.888 temperature=176.020 | | Etotal =-18345.383 grad(E)=20.845 E(BOND)=1434.442 E(ANGL)=924.130 | | E(DIHE)=2859.797 E(IMPR)=196.049 E(VDW )=1410.931 E(ELEC)=-25238.041 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=59.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.266 E(kin)=30.405 temperature=1.696 | | Etotal =126.648 grad(E)=0.300 E(BOND)=25.271 E(ANGL)=24.032 | | E(DIHE)=5.415 E(IMPR)=10.128 E(VDW )=70.128 E(ELEC)=150.473 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.00779 -0.02903 0.00020 ang. mom. [amu A/ps] : -96174.17362-219664.91461 81190.94630 kin. ener. [Kcal/mol] : 0.32462 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-15715.311 E(kin)=2697.514 temperature=150.502 | | Etotal =-18412.825 grad(E)=20.989 E(BOND)=1414.441 E(ANGL)=945.818 | | E(DIHE)=2852.680 E(IMPR)=216.584 E(VDW )=1491.326 E(ELEC)=-25402.976 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=62.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16198.703 E(kin)=2707.578 temperature=151.063 | | Etotal =-18906.281 grad(E)=19.274 E(BOND)=1326.568 E(ANGL)=847.854 | | E(DIHE)=2856.926 E(IMPR)=171.089 E(VDW )=1461.674 E(ELEC)=-25640.422 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=62.014 | | 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)=-16019.901 E(kin)=2747.014 temperature=153.264 | | Etotal =-18766.915 grad(E)=19.749 E(BOND)=1346.389 E(ANGL)=858.890 | | E(DIHE)=2858.713 E(IMPR)=185.705 E(VDW )=1440.208 E(ELEC)=-25525.764 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=62.309 | | 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 50 steps ----------------------- | E(kin)+E(total)=150.815 E(kin)=37.849 temperature=2.112 | | Etotal =127.632 grad(E)=0.369 E(BOND)=21.631 E(ANGL)=25.264 | | E(DIHE)=3.335 E(IMPR)=10.310 E(VDW )=22.007 E(ELEC)=88.358 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=3.102 | | 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 768478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16291.308 E(kin)=2711.689 temperature=151.293 | | Etotal =-19002.996 grad(E)=19.207 E(BOND)=1341.869 E(ANGL)=812.501 | | E(DIHE)=2852.944 E(IMPR)=176.730 E(VDW )=1557.402 E(ELEC)=-25802.287 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=52.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16248.380 E(kin)=2700.122 temperature=150.647 | | Etotal =-18948.502 grad(E)=19.362 E(BOND)=1327.831 E(ANGL)=825.016 | | E(DIHE)=2855.219 E(IMPR)=176.210 E(VDW )=1533.114 E(ELEC)=-25731.114 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=58.799 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.816 E(kin)=24.475 temperature=1.366 | | Etotal =33.631 grad(E)=0.284 E(BOND)=18.515 E(ANGL)=19.614 | | E(DIHE)=4.196 E(IMPR)=5.308 E(VDW )=31.248 E(ELEC)=44.921 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=4.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16134.140 E(kin)=2723.568 temperature=151.955 | | Etotal =-18857.708 grad(E)=19.555 E(BOND)=1337.110 E(ANGL)=841.953 | | E(DIHE)=2856.966 E(IMPR)=180.958 E(VDW )=1486.661 E(ELEC)=-25628.439 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=60.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.184 E(kin)=39.567 temperature=2.208 | | Etotal =130.207 grad(E)=0.382 E(BOND)=22.169 E(ANGL)=28.255 | | E(DIHE)=4.173 E(IMPR)=9.475 E(VDW )=53.743 E(ELEC)=124.317 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=4.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16305.766 E(kin)=2693.026 temperature=150.251 | | Etotal =-18998.792 grad(E)=19.122 E(BOND)=1309.988 E(ANGL)=813.112 | | E(DIHE)=2863.702 E(IMPR)=180.730 E(VDW )=1434.224 E(ELEC)=-25665.571 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=59.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16309.425 E(kin)=2689.723 temperature=150.067 | | Etotal =-18999.148 grad(E)=19.244 E(BOND)=1318.171 E(ANGL)=814.814 | | E(DIHE)=2858.099 E(IMPR)=179.980 E(VDW )=1509.265 E(ELEC)=-25741.877 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=54.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.017 E(kin)=18.807 temperature=1.049 | | Etotal =18.060 grad(E)=0.139 E(BOND)=17.246 E(ANGL)=17.508 | | E(DIHE)=4.792 E(IMPR)=5.035 E(VDW )=38.390 E(ELEC)=46.858 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16192.569 E(kin)=2712.286 temperature=151.326 | | Etotal =-18904.855 grad(E)=19.452 E(BOND)=1330.797 E(ANGL)=832.907 | | E(DIHE)=2857.343 E(IMPR)=180.632 E(VDW )=1494.196 E(ELEC)=-25666.252 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=58.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.694 E(kin)=37.631 temperature=2.100 | | Etotal =125.924 grad(E)=0.354 E(BOND)=22.505 E(ANGL)=28.250 | | E(DIHE)=4.422 E(IMPR)=8.277 E(VDW )=50.302 E(ELEC)=117.875 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=4.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16351.475 E(kin)=2727.028 temperature=152.148 | | Etotal =-19078.502 grad(E)=19.132 E(BOND)=1328.267 E(ANGL)=822.544 | | E(DIHE)=2846.951 E(IMPR)=179.177 E(VDW )=1453.391 E(ELEC)=-25777.436 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=62.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16309.378 E(kin)=2695.138 temperature=150.369 | | Etotal =-19004.517 grad(E)=19.243 E(BOND)=1316.787 E(ANGL)=825.475 | | E(DIHE)=2858.317 E(IMPR)=179.431 E(VDW )=1425.800 E(ELEC)=-25675.373 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=59.610 | | 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)=14.010 E(kin)=16.018 temperature=0.894 | | Etotal =26.403 grad(E)=0.120 E(BOND)=14.217 E(ANGL)=9.406 | | E(DIHE)=5.404 E(IMPR)=5.894 E(VDW )=10.417 E(ELEC)=34.545 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=2.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16221.771 E(kin)=2707.999 temperature=151.087 | | Etotal =-18929.770 grad(E)=19.400 E(BOND)=1327.294 E(ANGL)=831.049 | | E(DIHE)=2857.587 E(IMPR)=180.332 E(VDW )=1477.097 E(ELEC)=-25668.532 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=58.887 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.753 E(kin)=34.371 temperature=1.918 | | Etotal =118.022 grad(E)=0.325 E(BOND)=21.615 E(ANGL)=25.120 | | E(DIHE)=4.706 E(IMPR)=7.768 E(VDW )=52.934 E(ELEC)=103.609 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=4.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.01228 -0.01427 0.00551 ang. mom. [amu A/ps] : -96611.02087 -95650.96047 -84185.94553 kin. ener. [Kcal/mol] : 0.13830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-16807.758 E(kin)=2234.438 temperature=124.665 | | Etotal =-19042.196 grad(E)=19.337 E(BOND)=1328.267 E(ANGL)=852.719 | | E(DIHE)=2846.951 E(IMPR)=185.309 E(VDW )=1453.391 E(ELEC)=-25777.436 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=62.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17243.817 E(kin)=2265.287 temperature=126.387 | | Etotal =-19509.104 grad(E)=17.986 E(BOND)=1229.138 E(ANGL)=715.628 | | E(DIHE)=2858.613 E(IMPR)=164.490 E(VDW )=1497.724 E(ELEC)=-26045.512 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=65.631 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17061.803 E(kin)=2293.953 temperature=127.986 | | Etotal =-19355.756 grad(E)=18.400 E(BOND)=1240.836 E(ANGL)=757.658 | | E(DIHE)=2854.023 E(IMPR)=165.471 E(VDW )=1450.649 E(ELEC)=-25890.738 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=59.366 | | 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)=132.340 E(kin)=25.297 temperature=1.411 | | Etotal =117.135 grad(E)=0.298 E(BOND)=24.333 E(ANGL)=27.161 | | E(DIHE)=5.846 E(IMPR)=5.522 E(VDW )=25.729 E(ELEC)=97.497 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17346.211 E(kin)=2229.610 temperature=124.396 | | Etotal =-19575.821 grad(E)=17.975 E(BOND)=1247.652 E(ANGL)=702.429 | | E(DIHE)=2850.555 E(IMPR)=157.607 E(VDW )=1599.690 E(ELEC)=-26197.455 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=55.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17287.402 E(kin)=2252.296 temperature=125.662 | | Etotal =-19539.698 grad(E)=17.978 E(BOND)=1228.483 E(ANGL)=724.770 | | E(DIHE)=2853.824 E(IMPR)=160.890 E(VDW )=1576.416 E(ELEC)=-26146.359 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=56.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.835 E(kin)=16.089 temperature=0.898 | | Etotal =34.895 grad(E)=0.107 E(BOND)=21.098 E(ANGL)=13.706 | | E(DIHE)=5.051 E(IMPR)=5.575 E(VDW )=31.888 E(ELEC)=60.019 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17174.603 E(kin)=2273.125 temperature=126.824 | | Etotal =-19447.727 grad(E)=18.189 E(BOND)=1234.660 E(ANGL)=741.214 | | E(DIHE)=2853.924 E(IMPR)=163.180 E(VDW )=1513.532 E(ELEC)=-26018.548 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=57.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.974 E(kin)=29.719 temperature=1.658 | | Etotal =126.205 grad(E)=0.307 E(BOND)=23.596 E(ANGL)=27.078 | | E(DIHE)=5.464 E(IMPR)=6.003 E(VDW )=69.237 E(ELEC)=151.293 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=3.774 | | 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 775421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17327.237 E(kin)=2279.117 temperature=127.158 | | Etotal =-19606.353 grad(E)=17.796 E(BOND)=1209.881 E(ANGL)=710.043 | | E(DIHE)=2855.653 E(IMPR)=158.996 E(VDW )=1573.746 E(ELEC)=-26180.288 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=60.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17352.986 E(kin)=2239.338 temperature=124.939 | | Etotal =-19592.324 grad(E)=17.835 E(BOND)=1220.573 E(ANGL)=723.150 | | E(DIHE)=2849.369 E(IMPR)=155.917 E(VDW )=1597.984 E(ELEC)=-26202.226 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=56.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.197 E(kin)=20.574 temperature=1.148 | | Etotal =26.680 grad(E)=0.153 E(BOND)=16.397 E(ANGL)=11.598 | | E(DIHE)=3.591 E(IMPR)=4.296 E(VDW )=13.389 E(ELEC)=18.118 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17234.064 E(kin)=2261.862 temperature=126.196 | | Etotal =-19495.926 grad(E)=18.071 E(BOND)=1229.964 E(ANGL)=735.192 | | E(DIHE)=2852.406 E(IMPR)=160.759 E(VDW )=1541.683 E(ELEC)=-26079.774 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=57.487 | | E(COUP)=0.000 E(CARB)=0.000 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)=147.578 E(kin)=31.362 temperature=1.750 | | Etotal =124.507 grad(E)=0.314 E(BOND)=22.470 E(ANGL)=24.620 | | E(DIHE)=5.368 E(IMPR)=6.473 E(VDW )=69.573 E(ELEC)=151.216 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.651 | | 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 778100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17319.828 E(kin)=2257.050 temperature=125.927 | | Etotal =-19576.878 grad(E)=17.802 E(BOND)=1225.122 E(ANGL)=718.876 | | E(DIHE)=2860.533 E(IMPR)=160.477 E(VDW )=1595.328 E(ELEC)=-26201.368 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=55.925 | | 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)=-17329.281 E(kin)=2239.029 temperature=124.922 | | Etotal =-19568.310 grad(E)=17.870 E(BOND)=1217.425 E(ANGL)=724.849 | | E(DIHE)=2861.392 E(IMPR)=160.553 E(VDW )=1556.880 E(ELEC)=-26152.775 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=56.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.683 E(kin)=18.452 temperature=1.029 | | Etotal =20.338 grad(E)=0.172 E(BOND)=15.421 E(ANGL)=13.336 | | E(DIHE)=5.493 E(IMPR)=5.925 E(VDW )=19.081 E(ELEC)=21.051 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=3.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17257.868 E(kin)=2256.154 temperature=125.877 | | Etotal =-19514.022 grad(E)=18.021 E(BOND)=1226.829 E(ANGL)=732.607 | | E(DIHE)=2854.652 E(IMPR)=160.707 E(VDW )=1545.482 E(ELEC)=-26098.024 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=57.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.398 E(kin)=30.341 temperature=1.693 | | Etotal =112.749 grad(E)=0.298 E(BOND)=21.624 E(ANGL)=22.784 | | E(DIHE)=6.656 E(IMPR)=6.341 E(VDW )=61.357 E(ELEC)=135.129 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=3.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.01226 -0.00572 0.00801 ang. mom. [amu A/ps] : 42893.95227 -82681.82273 122079.38454 kin. ener. [Kcal/mol] : 0.08883 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-17730.355 E(kin)=1823.345 temperature=101.729 | | Etotal =-19553.700 grad(E)=17.924 E(BOND)=1225.122 E(ANGL)=742.054 | | E(DIHE)=2860.533 E(IMPR)=160.477 E(VDW )=1595.328 E(ELEC)=-26201.368 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=55.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18243.720 E(kin)=1838.673 temperature=102.585 | | Etotal =-20082.394 grad(E)=16.133 E(BOND)=1119.031 E(ANGL)=619.331 | | E(DIHE)=2846.720 E(IMPR)=138.713 E(VDW )=1612.345 E(ELEC)=-26486.812 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=61.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18056.815 E(kin)=1855.250 temperature=103.510 | | Etotal =-19912.065 grad(E)=16.512 E(BOND)=1138.612 E(ANGL)=644.141 | | E(DIHE)=2860.575 E(IMPR)=143.481 E(VDW )=1558.810 E(ELEC)=-26319.954 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=55.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.782 E(kin)=33.179 temperature=1.851 | | Etotal =121.759 grad(E)=0.375 E(BOND)=23.068 E(ANGL)=27.613 | | E(DIHE)=8.525 E(IMPR)=5.742 E(VDW )=26.210 E(ELEC)=82.698 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=2.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18324.203 E(kin)=1796.316 temperature=100.221 | | Etotal =-20120.519 grad(E)=15.837 E(BOND)=1153.438 E(ANGL)=599.079 | | E(DIHE)=2848.787 E(IMPR)=142.488 E(VDW )=1781.326 E(ELEC)=-26700.851 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=50.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18292.551 E(kin)=1800.777 temperature=100.470 | | Etotal =-20093.328 grad(E)=16.005 E(BOND)=1124.094 E(ANGL)=616.079 | | E(DIHE)=2850.699 E(IMPR)=136.264 E(VDW )=1716.816 E(ELEC)=-26600.004 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=56.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.748 E(kin)=14.331 temperature=0.800 | | Etotal =20.277 grad(E)=0.182 E(BOND)=19.048 E(ANGL)=11.897 | | E(DIHE)=2.451 E(IMPR)=4.924 E(VDW )=48.063 E(ELEC)=56.860 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=4.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18174.683 E(kin)=1828.013 temperature=101.990 | | Etotal =-20002.696 grad(E)=16.259 E(BOND)=1131.353 E(ANGL)=630.110 | | E(DIHE)=2855.637 E(IMPR)=139.872 E(VDW )=1637.813 E(ELEC)=-26459.979 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=56.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.904 E(kin)=37.349 temperature=2.084 | | Etotal =125.827 grad(E)=0.389 E(BOND)=22.364 E(ANGL)=25.473 | | E(DIHE)=7.983 E(IMPR)=6.452 E(VDW )=87.977 E(ELEC)=156.981 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18300.349 E(kin)=1813.521 temperature=101.181 | | Etotal =-20113.870 grad(E)=15.757 E(BOND)=1108.169 E(ANGL)=617.031 | | E(DIHE)=2841.150 E(IMPR)=143.952 E(VDW )=1673.303 E(ELEC)=-26566.244 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=63.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18317.266 E(kin)=1789.514 temperature=99.842 | | Etotal =-20106.780 grad(E)=15.951 E(BOND)=1119.074 E(ANGL)=611.441 | | E(DIHE)=2845.578 E(IMPR)=139.292 E(VDW )=1739.656 E(ELEC)=-26625.922 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=58.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.151 E(kin)=13.649 temperature=0.761 | | Etotal =17.100 grad(E)=0.191 E(BOND)=18.619 E(ANGL)=11.428 | | E(DIHE)=3.158 E(IMPR)=5.858 E(VDW )=44.035 E(ELEC)=56.795 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18222.211 E(kin)=1815.180 temperature=101.274 | | Etotal =-20037.391 grad(E)=16.156 E(BOND)=1127.260 E(ANGL)=623.887 | | E(DIHE)=2852.284 E(IMPR)=139.679 E(VDW )=1671.761 E(ELEC)=-26515.293 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=57.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.217 E(kin)=36.352 temperature=2.028 | | Etotal =114.279 grad(E)=0.366 E(BOND)=21.966 E(ANGL)=23.528 | | E(DIHE)=8.264 E(IMPR)=6.266 E(VDW )=90.063 E(ELEC)=153.699 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=3.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18281.908 E(kin)=1784.817 temperature=99.580 | | Etotal =-20066.725 grad(E)=16.101 E(BOND)=1138.179 E(ANGL)=645.239 | | E(DIHE)=2838.585 E(IMPR)=139.695 E(VDW )=1637.797 E(ELEC)=-26523.004 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=52.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18296.460 E(kin)=1789.824 temperature=99.859 | | Etotal =-20086.284 grad(E)=15.987 E(BOND)=1115.763 E(ANGL)=619.191 | | E(DIHE)=2844.968 E(IMPR)=138.610 E(VDW )=1644.393 E(ELEC)=-26509.988 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=55.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.098 E(kin)=11.773 temperature=0.657 | | Etotal =15.541 grad(E)=0.187 E(BOND)=14.022 E(ANGL)=13.733 | | E(DIHE)=3.130 E(IMPR)=4.091 E(VDW )=24.810 E(ELEC)=38.904 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=4.714 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18240.773 E(kin)=1808.841 temperature=100.920 | | Etotal =-20049.614 grad(E)=16.114 E(BOND)=1124.386 E(ANGL)=622.713 | | E(DIHE)=2850.455 E(IMPR)=139.412 E(VDW )=1664.919 E(ELEC)=-26513.967 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=56.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.708 E(kin)=33.857 temperature=1.889 | | Etotal =101.506 grad(E)=0.338 E(BOND)=20.876 E(ANGL)=21.598 | | E(DIHE)=7.982 E(IMPR)=5.818 E(VDW )=79.861 E(ELEC)=134.540 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.00972 0.01325 -0.00814 ang. mom. [amu A/ps] : -45562.79014 -2171.21598 -14689.15720 kin. ener. [Kcal/mol] : 0.12080 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-18731.242 E(kin)=1335.483 temperature=74.510 | | Etotal =-20066.725 grad(E)=16.101 E(BOND)=1138.179 E(ANGL)=645.239 | | E(DIHE)=2838.585 E(IMPR)=139.695 E(VDW )=1637.797 E(ELEC)=-26523.004 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=52.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19217.628 E(kin)=1371.786 temperature=76.536 | | Etotal =-20589.414 grad(E)=13.880 E(BOND)=1009.639 E(ANGL)=521.991 | | E(DIHE)=2841.700 E(IMPR)=124.166 E(VDW )=1664.928 E(ELEC)=-26815.271 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=59.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19034.347 E(kin)=1403.855 temperature=78.325 | | Etotal =-20438.202 grad(E)=14.365 E(BOND)=1032.016 E(ANGL)=548.516 | | E(DIHE)=2839.777 E(IMPR)=124.347 E(VDW )=1608.275 E(ELEC)=-26651.587 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=55.653 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.424 E(kin)=34.305 temperature=1.914 | | Etotal =129.659 grad(E)=0.487 E(BOND)=24.619 E(ANGL)=24.568 | | E(DIHE)=2.426 E(IMPR)=5.285 E(VDW )=23.549 E(ELEC)=100.239 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19302.047 E(kin)=1343.791 temperature=74.974 | | Etotal =-20645.837 grad(E)=13.588 E(BOND)=1038.369 E(ANGL)=497.166 | | E(DIHE)=2840.310 E(IMPR)=118.809 E(VDW )=1866.577 E(ELEC)=-27067.568 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=54.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19275.531 E(kin)=1353.647 temperature=75.524 | | Etotal =-20629.179 grad(E)=13.786 E(BOND)=1011.407 E(ANGL)=521.529 | | E(DIHE)=2841.607 E(IMPR)=118.667 E(VDW )=1788.502 E(ELEC)=-26972.870 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=56.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.848 E(kin)=14.046 temperature=0.784 | | Etotal =24.928 grad(E)=0.185 E(BOND)=18.511 E(ANGL)=11.655 | | E(DIHE)=2.387 E(IMPR)=5.298 E(VDW )=64.242 E(ELEC)=83.268 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=2.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19154.939 E(kin)=1378.751 temperature=76.924 | | Etotal =-20533.690 grad(E)=14.076 E(BOND)=1021.712 E(ANGL)=535.022 | | E(DIHE)=2840.692 E(IMPR)=121.507 E(VDW )=1698.389 E(ELEC)=-26812.229 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=56.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.848 E(kin)=36.294 temperature=2.025 | | Etotal =133.546 grad(E)=0.468 E(BOND)=24.095 E(ANGL)=23.490 | | E(DIHE)=2.575 E(IMPR)=6.006 E(VDW )=102.280 E(ELEC)=185.193 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19307.139 E(kin)=1358.087 temperature=75.771 | | Etotal =-20665.225 grad(E)=13.689 E(BOND)=1022.745 E(ANGL)=518.222 | | E(DIHE)=2836.362 E(IMPR)=117.300 E(VDW )=1809.594 E(ELEC)=-27033.078 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=57.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19305.902 E(kin)=1345.478 temperature=75.068 | | Etotal =-20651.380 grad(E)=13.707 E(BOND)=1014.862 E(ANGL)=516.225 | | E(DIHE)=2841.166 E(IMPR)=117.166 E(VDW )=1858.338 E(ELEC)=-27062.348 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=57.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.471 E(kin)=8.464 temperature=0.472 | | Etotal =8.710 grad(E)=0.099 E(BOND)=20.717 E(ANGL)=8.213 | | E(DIHE)=2.751 E(IMPR)=3.412 E(VDW )=20.101 E(ELEC)=22.642 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19205.260 E(kin)=1367.660 temperature=76.306 | | Etotal =-20572.920 grad(E)=13.953 E(BOND)=1019.429 E(ANGL)=528.757 | | E(DIHE)=2840.850 E(IMPR)=120.060 E(VDW )=1751.705 E(ELEC)=-26895.602 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.824 E(kin)=33.883 temperature=1.890 | | Etotal =122.445 grad(E)=0.424 E(BOND)=23.249 E(ANGL)=21.653 | | E(DIHE)=2.644 E(IMPR)=5.667 E(VDW )=113.111 E(ELEC)=192.191 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.711 | | 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 786572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19287.694 E(kin)=1351.887 temperature=75.426 | | Etotal =-20639.582 grad(E)=13.685 E(BOND)=1018.114 E(ANGL)=519.739 | | E(DIHE)=2844.796 E(IMPR)=114.207 E(VDW )=1769.863 E(ELEC)=-26964.420 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=53.988 | | 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)=-19301.382 E(kin)=1341.580 temperature=74.850 | | Etotal =-20642.962 grad(E)=13.707 E(BOND)=1010.617 E(ANGL)=524.808 | | E(DIHE)=2839.952 E(IMPR)=115.954 E(VDW )=1761.349 E(ELEC)=-26956.211 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=54.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.402 E(kin)=8.647 temperature=0.482 | | Etotal =14.073 grad(E)=0.083 E(BOND)=13.819 E(ANGL)=10.064 | | E(DIHE)=3.531 E(IMPR)=2.772 E(VDW )=18.947 E(ELEC)=31.392 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=2.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19229.291 E(kin)=1361.140 temperature=75.942 | | Etotal =-20590.430 grad(E)=13.891 E(BOND)=1017.226 E(ANGL)=527.770 | | E(DIHE)=2840.625 E(IMPR)=119.034 E(VDW )=1754.116 E(ELEC)=-26910.754 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=56.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.208 E(kin)=31.738 temperature=1.771 | | Etotal =110.517 grad(E)=0.384 E(BOND)=21.626 E(ANGL)=19.491 | | E(DIHE)=2.918 E(IMPR)=5.401 E(VDW )=98.503 E(ELEC)=169.228 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : -0.00103 -0.02631 0.01715 ang. mom. [amu A/ps] : 67622.16412-118042.98195-107362.95908 kin. ener. [Kcal/mol] : 0.35475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-19753.852 E(kin)=885.730 temperature=49.417 | | Etotal =-20639.582 grad(E)=13.685 E(BOND)=1018.114 E(ANGL)=519.739 | | E(DIHE)=2844.796 E(IMPR)=114.207 E(VDW )=1769.863 E(ELEC)=-26964.420 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=53.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20222.799 E(kin)=916.241 temperature=51.120 | | Etotal =-21139.040 grad(E)=11.317 E(BOND)=928.671 E(ANGL)=426.455 | | E(DIHE)=2828.457 E(IMPR)=94.574 E(VDW )=1822.759 E(ELEC)=-27301.345 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=54.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20042.658 E(kin)=953.801 temperature=53.215 | | Etotal =-20996.459 grad(E)=11.739 E(BOND)=925.747 E(ANGL)=443.241 | | E(DIHE)=2835.523 E(IMPR)=100.854 E(VDW )=1762.345 E(ELEC)=-27121.698 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=52.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.318 E(kin)=30.121 temperature=1.681 | | Etotal =124.001 grad(E)=0.543 E(BOND)=20.445 E(ANGL)=21.668 | | E(DIHE)=3.916 E(IMPR)=4.316 E(VDW )=24.769 E(ELEC)=104.144 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=2.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20290.270 E(kin)=902.538 temperature=50.355 | | Etotal =-21192.808 grad(E)=10.831 E(BOND)=927.606 E(ANGL)=394.881 | | E(DIHE)=2832.245 E(IMPR)=94.171 E(VDW )=1907.321 E(ELEC)=-27410.542 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=55.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20266.324 E(kin)=903.570 temperature=50.413 | | Etotal =-21169.894 grad(E)=11.091 E(BOND)=909.338 E(ANGL)=414.270 | | E(DIHE)=2835.181 E(IMPR)=96.582 E(VDW )=1886.392 E(ELEC)=-27371.669 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=55.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.634 E(kin)=11.480 temperature=0.641 | | Etotal =20.007 grad(E)=0.235 E(BOND)=19.041 E(ANGL)=10.538 | | E(DIHE)=2.950 E(IMPR)=2.479 E(VDW )=25.285 E(ELEC)=41.798 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=2.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20154.491 E(kin)=928.686 temperature=51.814 | | Etotal =-21083.176 grad(E)=11.415 E(BOND)=917.543 E(ANGL)=428.756 | | E(DIHE)=2835.352 E(IMPR)=98.718 E(VDW )=1824.368 E(ELEC)=-27246.684 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=53.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.506 E(kin)=33.917 temperature=1.892 | | Etotal =124.130 grad(E)=0.529 E(BOND)=21.391 E(ANGL)=22.363 | | E(DIHE)=3.471 E(IMPR)=4.117 E(VDW )=66.883 E(ELEC)=148.047 | | E(HARM)=0.000 E(CDIH)=0.715 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 | ------------------------------------------------------------------------------- NBONDS: found 788350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20283.858 E(kin)=896.804 temperature=50.035 | | Etotal =-21180.662 grad(E)=11.015 E(BOND)=901.475 E(ANGL)=410.370 | | E(DIHE)=2831.629 E(IMPR)=93.700 E(VDW )=1834.830 E(ELEC)=-27315.636 | | E(HARM)=0.000 E(CDIH)=3.008 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20290.964 E(kin)=895.478 temperature=49.961 | | Etotal =-21186.442 grad(E)=11.020 E(BOND)=902.416 E(ANGL)=413.026 | | E(DIHE)=2832.632 E(IMPR)=97.033 E(VDW )=1873.722 E(ELEC)=-27364.901 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=54.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.088 E(kin)=8.604 temperature=0.480 | | Etotal =9.365 grad(E)=0.161 E(BOND)=15.047 E(ANGL)=8.846 | | E(DIHE)=1.548 E(IMPR)=3.454 E(VDW )=30.101 E(ELEC)=35.677 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.730 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20199.982 E(kin)=917.616 temperature=51.196 | | Etotal =-21117.598 grad(E)=11.284 E(BOND)=912.500 E(ANGL)=423.512 | | E(DIHE)=2834.445 E(IMPR)=98.156 E(VDW )=1840.820 E(ELEC)=-27286.090 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=53.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.169 E(kin)=32.197 temperature=1.796 | | Etotal =112.566 grad(E)=0.479 E(BOND)=20.770 E(ANGL)=20.359 | | E(DIHE)=3.236 E(IMPR)=3.989 E(VDW )=61.851 E(ELEC)=134.692 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20254.783 E(kin)=878.158 temperature=48.995 | | Etotal =-21132.940 grad(E)=11.425 E(BOND)=904.094 E(ANGL)=437.270 | | E(DIHE)=2833.241 E(IMPR)=101.086 E(VDW )=1824.242 E(ELEC)=-27290.188 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=53.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20272.118 E(kin)=892.510 temperature=49.796 | | Etotal =-21164.627 grad(E)=11.075 E(BOND)=901.609 E(ANGL)=420.239 | | E(DIHE)=2832.338 E(IMPR)=97.137 E(VDW )=1806.300 E(ELEC)=-27281.034 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=53.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.511 E(kin)=6.907 temperature=0.385 | | Etotal =10.840 grad(E)=0.160 E(BOND)=14.276 E(ANGL)=8.731 | | E(DIHE)=1.816 E(IMPR)=4.016 E(VDW )=12.411 E(ELEC)=20.566 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20218.016 E(kin)=911.340 temperature=50.846 | | Etotal =-21129.356 grad(E)=11.231 E(BOND)=909.778 E(ANGL)=422.694 | | E(DIHE)=2833.918 E(IMPR)=97.902 E(VDW )=1832.190 E(ELEC)=-27284.826 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=53.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.387 E(kin)=30.126 temperature=1.681 | | Etotal =99.737 grad(E)=0.432 E(BOND)=19.918 E(ANGL)=18.219 | | E(DIHE)=3.084 E(IMPR)=4.020 E(VDW )=55.956 E(ELEC)=117.120 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=2.903 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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 6013 SELRPN: 979 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 velocity [A/ps] : 0.00524 -0.00793 -0.00731 ang. mom. [amu A/ps] : 87182.07066 24841.80287 -64568.18896 kin. ener. [Kcal/mol] : 0.05171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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)=-20684.833 E(kin)=448.107 temperature=25.001 | | Etotal =-21132.940 grad(E)=11.425 E(BOND)=904.094 E(ANGL)=437.270 | | E(DIHE)=2833.241 E(IMPR)=101.086 E(VDW )=1824.242 E(ELEC)=-27290.188 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=53.939 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21181.148 E(kin)=470.006 temperature=26.223 | | Etotal =-21651.154 grad(E)=7.912 E(BOND)=799.025 E(ANGL)=325.035 | | E(DIHE)=2825.273 E(IMPR)=77.186 E(VDW )=1876.274 E(ELEC)=-27612.601 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=54.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21001.244 E(kin)=508.697 temperature=28.382 | | Etotal =-21509.941 grad(E)=8.649 E(BOND)=814.897 E(ANGL)=348.186 | | E(DIHE)=2830.836 E(IMPR)=81.557 E(VDW )=1812.481 E(ELEC)=-27455.814 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=53.433 | | 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)=150.714 E(kin)=33.965 temperature=1.895 | | Etotal =123.224 grad(E)=0.731 E(BOND)=20.473 E(ANGL)=21.311 | | E(DIHE)=3.860 E(IMPR)=3.985 E(VDW )=27.043 E(ELEC)=99.782 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=1.170 | | 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 790305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21246.490 E(kin)=451.400 temperature=25.185 | | Etotal =-21697.890 grad(E)=7.499 E(BOND)=814.812 E(ANGL)=309.044 | | E(DIHE)=2824.959 E(IMPR)=74.406 E(VDW )=2000.250 E(ELEC)=-27783.513 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=57.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21220.652 E(kin)=455.454 temperature=25.411 | | Etotal =-21676.106 grad(E)=7.761 E(BOND)=799.294 E(ANGL)=323.117 | | E(DIHE)=2824.105 E(IMPR)=76.753 E(VDW )=1960.562 E(ELEC)=-27718.677 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=54.191 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.886 E(kin)=8.398 temperature=0.469 | | Etotal =17.672 grad(E)=0.249 E(BOND)=10.560 E(ANGL)=7.369 | | E(DIHE)=1.696 E(IMPR)=2.023 E(VDW )=37.101 E(ELEC)=51.708 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=1.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21110.948 E(kin)=482.075 temperature=26.896 | | Etotal =-21593.024 grad(E)=8.205 E(BOND)=807.096 E(ANGL)=335.651 | | E(DIHE)=2827.471 E(IMPR)=79.155 E(VDW )=1886.521 E(ELEC)=-27587.245 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=53.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.467 E(kin)=36.342 temperature=2.028 | | Etotal =121.041 grad(E)=0.703 E(BOND)=18.061 E(ANGL)=20.282 | | E(DIHE)=4.496 E(IMPR)=3.970 E(VDW )=80.845 E(ELEC)=153.588 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=1.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21237.610 E(kin)=456.236 temperature=25.455 | | Etotal =-21693.846 grad(E)=7.518 E(BOND)=805.694 E(ANGL)=327.395 | | E(DIHE)=2822.171 E(IMPR)=74.545 E(VDW )=1925.118 E(ELEC)=-27706.205 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=52.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21247.477 E(kin)=447.099 temperature=24.945 | | Etotal =-21694.576 grad(E)=7.649 E(BOND)=801.001 E(ANGL)=322.353 | | E(DIHE)=2825.661 E(IMPR)=73.763 E(VDW )=1967.015 E(ELEC)=-27743.524 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=54.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.134 E(kin)=5.610 temperature=0.313 | | Etotal =7.423 grad(E)=0.111 E(BOND)=10.079 E(ANGL)=4.905 | | E(DIHE)=1.734 E(IMPR)=1.854 E(VDW )=26.180 E(ELEC)=29.093 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=1.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21156.458 E(kin)=470.416 temperature=26.246 | | Etotal =-21626.874 grad(E)=8.020 E(BOND)=805.064 E(ANGL)=331.219 | | E(DIHE)=2826.867 E(IMPR)=77.358 E(VDW )=1913.353 E(ELEC)=-27639.338 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=53.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.888 E(kin)=34.101 temperature=1.903 | | Etotal =109.897 grad(E)=0.635 E(BOND)=16.112 E(ANGL)=17.932 | | E(DIHE)=3.900 E(IMPR)=4.256 E(VDW )=77.625 E(ELEC)=146.409 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=1.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21200.583 E(kin)=440.017 temperature=24.550 | | Etotal =-21640.600 grad(E)=8.049 E(BOND)=813.659 E(ANGL)=333.041 | | E(DIHE)=2829.850 E(IMPR)=75.465 E(VDW )=1870.101 E(ELEC)=-27621.252 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=54.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21221.288 E(kin)=443.470 temperature=24.742 | | Etotal =-21664.759 grad(E)=7.761 E(BOND)=799.003 E(ANGL)=324.398 | | E(DIHE)=2829.095 E(IMPR)=75.966 E(VDW )=1895.782 E(ELEC)=-27645.085 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=51.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.167 E(kin)=3.889 temperature=0.217 | | Etotal =13.244 grad(E)=0.090 E(BOND)=9.406 E(ANGL)=4.759 | | E(DIHE)=1.943 E(IMPR)=2.110 E(VDW )=11.698 E(ELEC)=25.041 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=1.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21172.666 E(kin)=463.680 temperature=25.870 | | Etotal =-21636.345 grad(E)=7.955 E(BOND)=803.549 E(ANGL)=329.514 | | E(DIHE)=2827.424 E(IMPR)=77.010 E(VDW )=1908.960 E(ELEC)=-27640.775 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=53.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.348 E(kin)=31.813 temperature=1.775 | | Etotal =96.804 grad(E)=0.563 E(BOND)=14.956 E(ANGL)=15.986 | | E(DIHE)=3.644 E(IMPR)=3.881 E(VDW )=67.906 E(ELEC)=127.435 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=1.698 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06864 -21.66980 32.86694 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= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.600 grad(E)=8.049 E(BOND)=813.659 E(ANGL)=333.041 | | E(DIHE)=2829.850 E(IMPR)=75.465 E(VDW )=1870.101 E(ELEC)=-27621.252 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=54.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21648.532 grad(E)=7.816 E(BOND)=809.816 E(ANGL)=329.467 | | E(DIHE)=2829.809 E(IMPR)=74.909 E(VDW )=1869.956 E(ELEC)=-27620.987 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=54.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.377 grad(E)=5.842 E(BOND)=779.321 E(ANGL)=302.412 | | E(DIHE)=2829.475 E(IMPR)=71.077 E(VDW )=1868.727 E(ELEC)=-27618.608 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=54.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.794 grad(E)=4.302 E(BOND)=733.763 E(ANGL)=275.405 | | E(DIHE)=2828.894 E(IMPR)=71.333 E(VDW )=1866.112 E(ELEC)=-27612.178 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=53.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.929 grad(E)=6.690 E(BOND)=709.124 E(ANGL)=267.416 | | E(DIHE)=2828.584 E(IMPR)=84.420 E(VDW )=1864.348 E(ELEC)=-27612.147 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=53.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21806.217 grad(E)=4.463 E(BOND)=714.533 E(ANGL)=269.283 | | E(DIHE)=2828.659 E(IMPR)=71.141 E(VDW )=1864.841 E(ELEC)=-27612.157 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=53.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21840.945 grad(E)=2.309 E(BOND)=700.423 E(ANGL)=261.284 | | E(DIHE)=2828.602 E(IMPR)=63.256 E(VDW )=1863.298 E(ELEC)=-27614.719 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=52.964 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21843.587 grad(E)=2.695 E(BOND)=699.766 E(ANGL)=260.186 | | E(DIHE)=2828.614 E(IMPR)=63.918 E(VDW )=1862.835 E(ELEC)=-27615.648 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=52.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.784 grad(E)=2.815 E(BOND)=696.044 E(ANGL)=257.303 | | E(DIHE)=2828.580 E(IMPR)=62.922 E(VDW )=1861.222 E(ELEC)=-27619.218 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=52.534 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.797 grad(E)=2.726 E(BOND)=696.095 E(ANGL)=257.348 | | E(DIHE)=2828.578 E(IMPR)=62.645 E(VDW )=1861.269 E(ELEC)=-27619.108 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=52.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.998 grad(E)=2.625 E(BOND)=692.049 E(ANGL)=254.089 | | E(DIHE)=2828.374 E(IMPR)=62.415 E(VDW )=1859.191 E(ELEC)=-27623.227 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=52.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21871.079 grad(E)=2.829 E(BOND)=691.958 E(ANGL)=253.960 | | E(DIHE)=2828.362 E(IMPR)=63.075 E(VDW )=1859.034 E(ELEC)=-27623.562 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=52.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.434 grad(E)=1.797 E(BOND)=689.337 E(ANGL)=250.106 | | E(DIHE)=2828.161 E(IMPR)=58.742 E(VDW )=1856.522 E(ELEC)=-27628.194 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=52.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21891.056 grad(E)=2.247 E(BOND)=689.946 E(ANGL)=249.585 | | E(DIHE)=2828.125 E(IMPR)=59.828 E(VDW )=1855.650 E(ELEC)=-27630.027 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=51.991 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21905.940 grad(E)=2.080 E(BOND)=688.562 E(ANGL)=245.191 | | E(DIHE)=2828.268 E(IMPR)=59.770 E(VDW )=1853.332 E(ELEC)=-27636.655 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=51.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21906.442 grad(E)=2.491 E(BOND)=689.161 E(ANGL)=244.745 | | E(DIHE)=2828.315 E(IMPR)=60.996 E(VDW )=1852.889 E(ELEC)=-27638.105 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=51.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21919.378 grad(E)=3.255 E(BOND)=691.910 E(ANGL)=241.390 | | E(DIHE)=2828.473 E(IMPR)=63.214 E(VDW )=1850.687 E(ELEC)=-27650.429 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=51.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.714 grad(E)=2.787 E(BOND)=691.154 E(ANGL)=241.592 | | E(DIHE)=2828.442 E(IMPR)=61.516 E(VDW )=1850.937 E(ELEC)=-27648.746 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=51.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21935.825 grad(E)=2.201 E(BOND)=692.624 E(ANGL)=240.282 | | E(DIHE)=2828.287 E(IMPR)=60.245 E(VDW )=1849.561 E(ELEC)=-27662.179 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=51.468 | | E(COUP)=0.000 E(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 =-21936.607 grad(E)=2.699 E(BOND)=693.895 E(ANGL)=240.615 | | E(DIHE)=2828.261 E(IMPR)=61.788 E(VDW )=1849.314 E(ELEC)=-27665.852 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=51.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21945.565 grad(E)=3.665 E(BOND)=697.776 E(ANGL)=241.847 | | E(DIHE)=2827.995 E(IMPR)=65.390 E(VDW )=1848.551 E(ELEC)=-27682.470 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=51.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21947.652 grad(E)=2.421 E(BOND)=695.673 E(ANGL)=241.032 | | E(DIHE)=2828.058 E(IMPR)=61.038 E(VDW )=1848.657 E(ELEC)=-27677.447 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=51.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21958.807 grad(E)=1.422 E(BOND)=696.538 E(ANGL)=240.083 | | E(DIHE)=2828.034 E(IMPR)=58.762 E(VDW )=1848.181 E(ELEC)=-27685.602 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=51.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21959.586 grad(E)=1.719 E(BOND)=697.792 E(ANGL)=240.201 | | E(DIHE)=2828.040 E(IMPR)=59.486 E(VDW )=1848.118 E(ELEC)=-27688.393 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=51.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21966.879 grad(E)=1.453 E(BOND)=697.357 E(ANGL)=238.560 | | E(DIHE)=2828.146 E(IMPR)=58.533 E(VDW )=1847.867 E(ELEC)=-27692.254 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=51.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21967.220 grad(E)=1.783 E(BOND)=697.685 E(ANGL)=238.385 | | E(DIHE)=2828.190 E(IMPR)=59.119 E(VDW )=1847.839 E(ELEC)=-27693.285 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=51.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21973.273 grad(E)=2.507 E(BOND)=696.834 E(ANGL)=237.442 | | E(DIHE)=2827.951 E(IMPR)=60.998 E(VDW )=1847.622 E(ELEC)=-27698.734 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=50.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21973.544 grad(E)=2.055 E(BOND)=696.770 E(ANGL)=237.467 | | E(DIHE)=2827.988 E(IMPR)=59.752 E(VDW )=1847.631 E(ELEC)=-27697.801 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=50.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21982.351 grad(E)=1.332 E(BOND)=695.039 E(ANGL)=237.647 | | E(DIHE)=2827.565 E(IMPR)=58.399 E(VDW )=1847.627 E(ELEC)=-27703.205 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=50.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21983.950 grad(E)=1.745 E(BOND)=695.026 E(ANGL)=238.551 | | E(DIHE)=2827.330 E(IMPR)=59.485 E(VDW )=1847.778 E(ELEC)=-27706.680 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=50.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21992.920 grad(E)=1.205 E(BOND)=692.190 E(ANGL)=239.432 | | E(DIHE)=2826.979 E(IMPR)=58.981 E(VDW )=1848.392 E(ELEC)=-27713.371 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=50.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21993.281 grad(E)=1.437 E(BOND)=692.137 E(ANGL)=239.960 | | E(DIHE)=2826.908 E(IMPR)=59.640 E(VDW )=1848.610 E(ELEC)=-27715.005 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=50.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21997.459 grad(E)=2.407 E(BOND)=690.470 E(ANGL)=239.649 | | E(DIHE)=2826.955 E(IMPR)=61.166 E(VDW )=1849.028 E(ELEC)=-27719.061 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=50.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21998.005 grad(E)=1.759 E(BOND)=690.514 E(ANGL)=239.517 | | E(DIHE)=2826.938 E(IMPR)=59.813 E(VDW )=1848.890 E(ELEC)=-27718.035 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=50.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22002.329 grad(E)=1.547 E(BOND)=689.926 E(ANGL)=239.009 | | E(DIHE)=2826.903 E(IMPR)=59.393 E(VDW )=1849.301 E(ELEC)=-27721.198 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=50.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22002.360 grad(E)=1.419 E(BOND)=689.907 E(ANGL)=239.005 | | E(DIHE)=2826.904 E(IMPR)=59.175 E(VDW )=1849.262 E(ELEC)=-27720.951 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=50.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22007.085 grad(E)=1.102 E(BOND)=689.480 E(ANGL)=238.114 | | E(DIHE)=2826.692 E(IMPR)=58.681 E(VDW )=1849.712 E(ELEC)=-27724.189 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=50.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-22010.911 grad(E)=1.689 E(BOND)=690.568 E(ANGL)=237.615 | | E(DIHE)=2826.310 E(IMPR)=59.768 E(VDW )=1850.854 E(ELEC)=-27730.690 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=50.651 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22013.223 grad(E)=3.068 E(BOND)=694.390 E(ANGL)=238.845 | | E(DIHE)=2826.102 E(IMPR)=63.382 E(VDW )=1853.365 E(ELEC)=-27744.277 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=51.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22015.855 grad(E)=1.627 E(BOND)=692.295 E(ANGL)=237.943 | | E(DIHE)=2826.168 E(IMPR)=59.265 E(VDW )=1852.215 E(ELEC)=-27738.565 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=50.844 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22021.766 grad(E)=1.162 E(BOND)=693.841 E(ANGL)=238.028 | | E(DIHE)=2826.030 E(IMPR)=58.401 E(VDW )=1853.761 E(ELEC)=-27746.762 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=50.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22022.286 grad(E)=1.492 E(BOND)=695.005 E(ANGL)=238.406 | | E(DIHE)=2825.992 E(IMPR)=58.884 E(VDW )=1854.442 E(ELEC)=-27750.010 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=51.043 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22026.697 grad(E)=1.772 E(BOND)=696.712 E(ANGL)=237.954 | | E(DIHE)=2825.590 E(IMPR)=59.542 E(VDW )=1856.598 E(ELEC)=-27758.230 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=51.057 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22026.845 grad(E)=1.485 E(BOND)=696.282 E(ANGL)=237.929 | | E(DIHE)=2825.645 E(IMPR)=58.922 E(VDW )=1856.247 E(ELEC)=-27756.981 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=51.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22031.351 grad(E)=1.395 E(BOND)=696.332 E(ANGL)=236.716 | | E(DIHE)=2825.246 E(IMPR)=59.064 E(VDW )=1858.123 E(ELEC)=-27761.994 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=50.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22031.351 grad(E)=1.382 E(BOND)=696.321 E(ANGL)=236.720 | | E(DIHE)=2825.250 E(IMPR)=59.040 E(VDW )=1858.105 E(ELEC)=-27761.949 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=50.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22035.537 grad(E)=1.176 E(BOND)=696.376 E(ANGL)=236.442 | | E(DIHE)=2825.070 E(IMPR)=58.420 E(VDW )=1859.868 E(ELEC)=-27766.706 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=50.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22035.562 grad(E)=1.269 E(BOND)=696.457 E(ANGL)=236.467 | | E(DIHE)=2825.060 E(IMPR)=58.552 E(VDW )=1860.025 E(ELEC)=-27767.103 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=50.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22038.242 grad(E)=1.789 E(BOND)=697.029 E(ANGL)=236.868 | | E(DIHE)=2824.753 E(IMPR)=59.504 E(VDW )=1861.909 E(ELEC)=-27773.047 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=50.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22038.414 grad(E)=1.414 E(BOND)=696.791 E(ANGL)=236.709 | | E(DIHE)=2824.811 E(IMPR)=58.842 E(VDW )=1861.524 E(ELEC)=-27771.876 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=50.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22042.014 grad(E)=0.932 E(BOND)=697.415 E(ANGL)=237.012 | | E(DIHE)=2824.495 E(IMPR)=58.283 E(VDW )=1863.114 E(ELEC)=-27777.014 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=50.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22042.279 grad(E)=1.158 E(BOND)=697.899 E(ANGL)=237.287 | | E(DIHE)=2824.393 E(IMPR)=58.618 E(VDW )=1863.707 E(ELEC)=-27778.834 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=50.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22046.175 grad(E)=0.841 E(BOND)=697.026 E(ANGL)=236.533 | | E(DIHE)=2824.390 E(IMPR)=58.220 E(VDW )=1865.066 E(ELEC)=-27782.186 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=50.785 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-22047.506 grad(E)=1.218 E(BOND)=697.059 E(ANGL)=236.397 | | E(DIHE)=2824.410 E(IMPR)=58.704 E(VDW )=1866.554 E(ELEC)=-27785.586 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=50.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-22047.768 grad(E)=2.756 E(BOND)=695.440 E(ANGL)=235.812 | | E(DIHE)=2824.048 E(IMPR)=61.697 E(VDW )=1870.049 E(ELEC)=-27789.827 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=50.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-22050.186 grad(E)=1.283 E(BOND)=695.813 E(ANGL)=235.818 | | E(DIHE)=2824.214 E(IMPR)=58.476 E(VDW )=1868.293 E(ELEC)=-27787.767 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=50.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22053.047 grad(E)=0.918 E(BOND)=694.799 E(ANGL)=235.540 | | E(DIHE)=2823.877 E(IMPR)=57.724 E(VDW )=1870.269 E(ELEC)=-27790.209 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=51.013 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22053.060 grad(E)=0.980 E(BOND)=694.773 E(ANGL)=235.552 | | E(DIHE)=2823.854 E(IMPR)=57.772 E(VDW )=1870.416 E(ELEC)=-27790.385 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=51.022 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22055.325 grad(E)=0.773 E(BOND)=694.907 E(ANGL)=235.571 | | E(DIHE)=2823.825 E(IMPR)=57.281 E(VDW )=1871.597 E(ELEC)=-27793.554 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=51.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22055.639 grad(E)=1.065 E(BOND)=695.209 E(ANGL)=235.728 | | E(DIHE)=2823.815 E(IMPR)=57.503 E(VDW )=1872.250 E(ELEC)=-27795.251 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=51.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22057.223 grad(E)=1.609 E(BOND)=696.629 E(ANGL)=236.121 | | E(DIHE)=2823.818 E(IMPR)=58.057 E(VDW )=1874.074 E(ELEC)=-27801.241 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=51.288 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-22057.500 grad(E)=1.124 E(BOND)=696.120 E(ANGL)=235.936 | | E(DIHE)=2823.814 E(IMPR)=57.395 E(VDW )=1873.553 E(ELEC)=-27799.574 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=51.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22060.157 grad(E)=0.765 E(BOND)=696.788 E(ANGL)=235.719 | | E(DIHE)=2823.723 E(IMPR)=56.935 E(VDW )=1874.832 E(ELEC)=-27803.490 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=51.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22060.752 grad(E)=1.042 E(BOND)=697.670 E(ANGL)=235.825 | | E(DIHE)=2823.670 E(IMPR)=57.254 E(VDW )=1875.833 E(ELEC)=-27806.413 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=51.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-22063.602 grad(E)=1.070 E(BOND)=697.632 E(ANGL)=234.894 | | E(DIHE)=2823.383 E(IMPR)=57.832 E(VDW )=1878.119 E(ELEC)=-27810.766 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=51.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22063.604 grad(E)=1.097 E(BOND)=697.649 E(ANGL)=234.883 | | E(DIHE)=2823.376 E(IMPR)=57.884 E(VDW )=1878.179 E(ELEC)=-27810.876 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=51.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22065.625 grad(E)=1.228 E(BOND)=697.894 E(ANGL)=234.190 | | E(DIHE)=2823.205 E(IMPR)=58.378 E(VDW )=1880.800 E(ELEC)=-27815.313 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=51.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22065.812 grad(E)=0.918 E(BOND)=697.699 E(ANGL)=234.261 | | E(DIHE)=2823.240 E(IMPR)=57.874 E(VDW )=1880.193 E(ELEC)=-27814.314 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=51.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22068.008 grad(E)=0.681 E(BOND)=698.169 E(ANGL)=234.232 | | E(DIHE)=2823.188 E(IMPR)=57.442 E(VDW )=1881.725 E(ELEC)=-27818.023 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=51.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22068.488 grad(E)=0.969 E(BOND)=698.875 E(ANGL)=234.439 | | E(DIHE)=2823.164 E(IMPR)=57.595 E(VDW )=1882.887 E(ELEC)=-27820.742 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=51.170 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22069.870 grad(E)=1.729 E(BOND)=700.238 E(ANGL)=235.598 | | E(DIHE)=2822.786 E(IMPR)=58.071 E(VDW )=1885.784 E(ELEC)=-27827.607 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=51.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-22070.291 grad(E)=1.122 E(BOND)=699.645 E(ANGL)=235.119 | | E(DIHE)=2822.902 E(IMPR)=57.332 E(VDW )=1884.821 E(ELEC)=-27825.374 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=51.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22072.347 grad(E)=0.785 E(BOND)=700.031 E(ANGL)=235.844 | | E(DIHE)=2822.618 E(IMPR)=56.594 E(VDW )=1886.783 E(ELEC)=-27829.444 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=51.146 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22072.388 grad(E)=0.892 E(BOND)=700.162 E(ANGL)=236.003 | | E(DIHE)=2822.576 E(IMPR)=56.638 E(VDW )=1887.109 E(ELEC)=-27830.101 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=51.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22074.313 grad(E)=0.644 E(BOND)=699.303 E(ANGL)=235.769 | | E(DIHE)=2822.488 E(IMPR)=56.250 E(VDW )=1888.539 E(ELEC)=-27831.888 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=51.156 | | 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= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-22074.809 grad(E)=0.915 E(BOND)=698.909 E(ANGL)=235.786 | | E(DIHE)=2822.435 E(IMPR)=56.419 E(VDW )=1889.757 E(ELEC)=-27833.359 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=51.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-22076.219 grad(E)=1.462 E(BOND)=697.563 E(ANGL)=235.313 | | E(DIHE)=2822.356 E(IMPR)=57.169 E(VDW )=1892.537 E(ELEC)=-27836.588 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=51.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-22076.516 grad(E)=0.995 E(BOND)=697.817 E(ANGL)=235.360 | | E(DIHE)=2822.375 E(IMPR)=56.500 E(VDW )=1891.702 E(ELEC)=-27835.640 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=51.230 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22078.269 grad(E)=0.772 E(BOND)=697.542 E(ANGL)=235.391 | | E(DIHE)=2822.375 E(IMPR)=56.312 E(VDW )=1893.765 E(ELEC)=-27839.152 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=51.326 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22078.271 grad(E)=0.792 E(BOND)=697.545 E(ANGL)=235.399 | | E(DIHE)=2822.376 E(IMPR)=56.334 E(VDW )=1893.822 E(ELEC)=-27839.248 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=51.329 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22079.873 grad(E)=0.548 E(BOND)=697.729 E(ANGL)=235.605 | | E(DIHE)=2822.447 E(IMPR)=56.073 E(VDW )=1895.271 E(ELEC)=-27842.522 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=51.389 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-22080.249 grad(E)=0.753 E(BOND)=698.148 E(ANGL)=235.944 | | E(DIHE)=2822.512 E(IMPR)=56.219 E(VDW )=1896.413 E(ELEC)=-27845.046 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=51.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-22081.635 grad(E)=1.218 E(BOND)=698.177 E(ANGL)=235.882 | | E(DIHE)=2822.410 E(IMPR)=56.687 E(VDW )=1899.002 E(ELEC)=-27849.384 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=51.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22081.708 grad(E)=0.987 E(BOND)=698.101 E(ANGL)=235.847 | | E(DIHE)=2822.426 E(IMPR)=56.410 E(VDW )=1898.523 E(ELEC)=-27848.594 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=51.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22083.232 grad(E)=0.786 E(BOND)=698.154 E(ANGL)=235.588 | | E(DIHE)=2822.350 E(IMPR)=56.199 E(VDW )=1900.689 E(ELEC)=-27851.832 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=51.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22083.235 grad(E)=0.821 E(BOND)=698.171 E(ANGL)=235.586 | | E(DIHE)=2822.347 E(IMPR)=56.230 E(VDW )=1900.791 E(ELEC)=-27851.982 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=51.534 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22084.746 grad(E)=0.628 E(BOND)=698.331 E(ANGL)=235.172 | | E(DIHE)=2822.355 E(IMPR)=56.123 E(VDW )=1902.416 E(ELEC)=-27854.751 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=51.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22085.094 grad(E)=0.911 E(BOND)=698.659 E(ANGL)=235.004 | | E(DIHE)=2822.368 E(IMPR)=56.439 E(VDW )=1903.677 E(ELEC)=-27856.855 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=51.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22086.437 grad(E)=1.054 E(BOND)=699.873 E(ANGL)=234.754 | | E(DIHE)=2822.415 E(IMPR)=56.788 E(VDW )=1906.773 E(ELEC)=-27862.694 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=51.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22086.549 grad(E)=0.802 E(BOND)=699.534 E(ANGL)=234.758 | | E(DIHE)=2822.402 E(IMPR)=56.453 E(VDW )=1906.092 E(ELEC)=-27861.430 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=51.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.028 grad(E)=0.597 E(BOND)=700.288 E(ANGL)=234.824 | | E(DIHE)=2822.390 E(IMPR)=56.437 E(VDW )=1908.125 E(ELEC)=-27865.754 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=51.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22088.191 grad(E)=0.788 E(BOND)=700.779 E(ANGL)=234.954 | | E(DIHE)=2822.389 E(IMPR)=56.669 E(VDW )=1909.072 E(ELEC)=-27867.737 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=51.606 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22089.252 grad(E)=1.132 E(BOND)=701.582 E(ANGL)=235.176 | | E(DIHE)=2822.229 E(IMPR)=57.119 E(VDW )=1911.974 E(ELEC)=-27873.135 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=51.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22089.384 grad(E)=0.826 E(BOND)=701.307 E(ANGL)=235.075 | | E(DIHE)=2822.267 E(IMPR)=56.746 E(VDW )=1911.242 E(ELEC)=-27871.791 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=51.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22090.768 grad(E)=0.635 E(BOND)=701.368 E(ANGL)=234.931 | | E(DIHE)=2822.167 E(IMPR)=56.476 E(VDW )=1913.431 E(ELEC)=-27874.998 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=51.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22090.805 grad(E)=0.739 E(BOND)=701.438 E(ANGL)=234.939 | | E(DIHE)=2822.149 E(IMPR)=56.546 E(VDW )=1913.854 E(ELEC)=-27875.607 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=51.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22092.216 grad(E)=0.693 E(BOND)=700.888 E(ANGL)=234.352 | | E(DIHE)=2822.131 E(IMPR)=56.359 E(VDW )=1916.069 E(ELEC)=-27877.984 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=51.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22092.304 grad(E)=0.882 E(BOND)=700.799 E(ANGL)=234.226 | | E(DIHE)=2822.129 E(IMPR)=56.492 E(VDW )=1916.784 E(ELEC)=-27878.738 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=51.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22093.339 grad(E)=1.101 E(BOND)=700.278 E(ANGL)=233.783 | | E(DIHE)=2822.200 E(IMPR)=56.845 E(VDW )=1919.748 E(ELEC)=-27882.309 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=52.026 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-22093.449 grad(E)=0.814 E(BOND)=700.343 E(ANGL)=233.850 | | E(DIHE)=2822.181 E(IMPR)=56.516 E(VDW )=1919.040 E(ELEC)=-27881.467 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=52.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22094.822 grad(E)=0.515 E(BOND)=700.221 E(ANGL)=233.893 | | E(DIHE)=2822.264 E(IMPR)=56.297 E(VDW )=1920.988 E(ELEC)=-27884.634 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=52.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22095.110 grad(E)=0.661 E(BOND)=700.344 E(ANGL)=234.072 | | E(DIHE)=2822.334 E(IMPR)=56.418 E(VDW )=1922.399 E(ELEC)=-27886.889 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=52.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-22096.540 grad(E)=0.497 E(BOND)=700.279 E(ANGL)=234.016 | | E(DIHE)=2822.281 E(IMPR)=56.526 E(VDW )=1924.641 E(ELEC)=-27890.550 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=52.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22096.679 grad(E)=0.649 E(BOND)=700.424 E(ANGL)=234.098 | | E(DIHE)=2822.267 E(IMPR)=56.722 E(VDW )=1925.605 E(ELEC)=-27892.099 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=52.211 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-22097.710 grad(E)=1.012 E(BOND)=699.857 E(ANGL)=233.443 | | E(DIHE)=2822.302 E(IMPR)=57.113 E(VDW )=1928.731 E(ELEC)=-27895.612 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=52.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22097.825 grad(E)=0.753 E(BOND)=699.909 E(ANGL)=233.545 | | E(DIHE)=2822.290 E(IMPR)=56.812 E(VDW )=1927.973 E(ELEC)=-27894.771 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=52.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22098.812 grad(E)=0.849 E(BOND)=699.638 E(ANGL)=232.998 | | E(DIHE)=2822.351 E(IMPR)=56.949 E(VDW )=1930.378 E(ELEC)=-27897.595 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=52.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22098.831 grad(E)=0.740 E(BOND)=699.644 E(ANGL)=233.046 | | E(DIHE)=2822.343 E(IMPR)=56.845 E(VDW )=1930.083 E(ELEC)=-27897.252 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=52.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.042 grad(E)=0.586 E(BOND)=699.928 E(ANGL)=232.896 | | E(DIHE)=2822.332 E(IMPR)=56.732 E(VDW )=1932.140 E(ELEC)=-27900.465 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=52.213 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-22100.120 grad(E)=0.739 E(BOND)=700.098 E(ANGL)=232.898 | | E(DIHE)=2822.332 E(IMPR)=56.867 E(VDW )=1932.819 E(ELEC)=-27901.511 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=52.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-22101.066 grad(E)=0.989 E(BOND)=701.236 E(ANGL)=233.297 | | E(DIHE)=2822.279 E(IMPR)=57.089 E(VDW )=1935.456 E(ELEC)=-27906.653 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=52.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-22101.137 grad(E)=0.767 E(BOND)=700.948 E(ANGL)=233.180 | | E(DIHE)=2822.289 E(IMPR)=56.869 E(VDW )=1934.900 E(ELEC)=-27905.580 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=52.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22102.308 grad(E)=0.604 E(BOND)=701.859 E(ANGL)=233.589 | | E(DIHE)=2822.252 E(IMPR)=56.641 E(VDW )=1936.939 E(ELEC)=-27909.753 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=52.022 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22102.336 grad(E)=0.697 E(BOND)=702.068 E(ANGL)=233.690 | | E(DIHE)=2822.246 E(IMPR)=56.698 E(VDW )=1937.306 E(ELEC)=-27910.496 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=52.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22103.325 grad(E)=0.769 E(BOND)=702.199 E(ANGL)=233.602 | | E(DIHE)=2822.300 E(IMPR)=56.716 E(VDW )=1939.296 E(ELEC)=-27913.533 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=51.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22103.325 grad(E)=0.765 E(BOND)=702.198 E(ANGL)=233.602 | | E(DIHE)=2822.300 E(IMPR)=56.712 E(VDW )=1939.285 E(ELEC)=-27913.516 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=51.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22104.471 grad(E)=0.540 E(BOND)=702.014 E(ANGL)=233.325 | | E(DIHE)=2822.383 E(IMPR)=56.447 E(VDW )=1941.304 E(ELEC)=-27915.981 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=51.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22104.501 grad(E)=0.625 E(BOND)=702.027 E(ANGL)=233.304 | | E(DIHE)=2822.400 E(IMPR)=56.494 E(VDW )=1941.691 E(ELEC)=-27916.447 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=51.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.613 grad(E)=0.441 E(BOND)=702.034 E(ANGL)=233.277 | | E(DIHE)=2822.382 E(IMPR)=56.312 E(VDW )=1943.302 E(ELEC)=-27918.841 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=51.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.848 grad(E)=0.606 E(BOND)=702.242 E(ANGL)=233.383 | | E(DIHE)=2822.374 E(IMPR)=56.361 E(VDW )=1944.472 E(ELEC)=-27920.550 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=51.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-22106.819 grad(E)=1.021 E(BOND)=702.930 E(ANGL)=233.870 | | E(DIHE)=2822.208 E(IMPR)=56.687 E(VDW )=1946.959 E(ELEC)=-27925.356 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=51.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22106.877 grad(E)=0.816 E(BOND)=702.741 E(ANGL)=233.738 | | E(DIHE)=2822.238 E(IMPR)=56.488 E(VDW )=1946.476 E(ELEC)=-27924.434 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=51.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22107.771 grad(E)=0.732 E(BOND)=703.264 E(ANGL)=234.186 | | E(DIHE)=2822.135 E(IMPR)=56.415 E(VDW )=1948.517 E(ELEC)=-27928.173 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=51.722 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22107.786 grad(E)=0.641 E(BOND)=703.179 E(ANGL)=234.119 | | E(DIHE)=2822.147 E(IMPR)=56.349 E(VDW )=1948.277 E(ELEC)=-27927.739 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=51.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.668 grad(E)=0.447 E(BOND)=702.736 E(ANGL)=233.971 | | E(DIHE)=2822.133 E(IMPR)=56.256 E(VDW )=1949.362 E(ELEC)=-27928.919 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=51.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.058 grad(E)=0.608 E(BOND)=702.410 E(ANGL)=233.941 | | E(DIHE)=2822.126 E(IMPR)=56.418 E(VDW )=1950.727 E(ELEC)=-27930.374 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=51.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22109.870 grad(E)=0.861 E(BOND)=701.643 E(ANGL)=233.690 | | E(DIHE)=2821.847 E(IMPR)=56.758 E(VDW )=1952.987 E(ELEC)=-27932.359 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=51.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-22109.943 grad(E)=0.655 E(BOND)=701.759 E(ANGL)=233.711 | | E(DIHE)=2821.906 E(IMPR)=56.533 E(VDW )=1952.478 E(ELEC)=-27931.918 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=51.648 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.739 grad(E)=0.709 E(BOND)=701.736 E(ANGL)=233.706 | | E(DIHE)=2821.765 E(IMPR)=56.640 E(VDW )=1954.203 E(ELEC)=-27934.370 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=51.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22110.747 grad(E)=0.642 E(BOND)=701.721 E(ANGL)=233.696 | | E(DIHE)=2821.777 E(IMPR)=56.581 E(VDW )=1954.045 E(ELEC)=-27934.147 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=51.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22111.684 grad(E)=0.489 E(BOND)=702.162 E(ANGL)=233.889 | | E(DIHE)=2821.832 E(IMPR)=56.285 E(VDW )=1955.506 E(ELEC)=-27936.998 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=51.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22111.724 grad(E)=0.591 E(BOND)=702.325 E(ANGL)=233.970 | | E(DIHE)=2821.849 E(IMPR)=56.312 E(VDW )=1955.878 E(ELEC)=-27937.715 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=51.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-22112.576 grad(E)=0.653 E(BOND)=702.833 E(ANGL)=234.176 | | E(DIHE)=2821.858 E(IMPR)=56.199 E(VDW )=1957.382 E(ELEC)=-27940.704 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=51.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22112.577 grad(E)=0.678 E(BOND)=702.859 E(ANGL)=234.188 | | E(DIHE)=2821.858 E(IMPR)=56.212 E(VDW )=1957.440 E(ELEC)=-27940.817 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=51.662 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22113.427 grad(E)=0.587 E(BOND)=703.187 E(ANGL)=234.176 | | E(DIHE)=2821.773 E(IMPR)=56.066 E(VDW )=1959.012 E(ELEC)=-27943.369 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=51.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22113.427 grad(E)=0.585 E(BOND)=703.185 E(ANGL)=234.175 | | E(DIHE)=2821.773 E(IMPR)=56.064 E(VDW )=1959.007 E(ELEC)=-27943.360 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=51.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22114.197 grad(E)=0.584 E(BOND)=703.025 E(ANGL)=233.739 | | E(DIHE)=2821.695 E(IMPR)=56.112 E(VDW )=1960.227 E(ELEC)=-27944.818 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=51.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22114.235 grad(E)=0.726 E(BOND)=703.019 E(ANGL)=233.645 | | E(DIHE)=2821.674 E(IMPR)=56.227 E(VDW )=1960.565 E(ELEC)=-27945.216 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=51.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22115.028 grad(E)=0.552 E(BOND)=703.095 E(ANGL)=233.269 | | E(DIHE)=2821.613 E(IMPR)=56.131 E(VDW )=1962.177 E(ELEC)=-27947.318 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=51.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22115.029 grad(E)=0.542 E(BOND)=703.091 E(ANGL)=233.273 | | E(DIHE)=2821.614 E(IMPR)=56.124 E(VDW )=1962.149 E(ELEC)=-27947.282 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=51.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22115.722 grad(E)=0.388 E(BOND)=703.302 E(ANGL)=233.297 | | E(DIHE)=2821.592 E(IMPR)=56.025 E(VDW )=1963.087 E(ELEC)=-27949.082 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=52.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-22116.063 grad(E)=0.542 E(BOND)=703.796 E(ANGL)=233.471 | | E(DIHE)=2821.569 E(IMPR)=56.096 E(VDW )=1964.365 E(ELEC)=-27951.500 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=52.096 | | 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= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-22116.666 grad(E)=0.948 E(BOND)=704.230 E(ANGL)=233.534 | | E(DIHE)=2821.358 E(IMPR)=56.517 E(VDW )=1966.547 E(ELEC)=-27955.136 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=52.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-22116.793 grad(E)=0.649 E(BOND)=704.038 E(ANGL)=233.474 | | E(DIHE)=2821.418 E(IMPR)=56.207 E(VDW )=1965.899 E(ELEC)=-27954.067 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=52.176 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22117.501 grad(E)=0.570 E(BOND)=704.008 E(ANGL)=233.340 | | E(DIHE)=2821.338 E(IMPR)=56.118 E(VDW )=1967.444 E(ELEC)=-27956.069 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=52.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.502 grad(E)=0.553 E(BOND)=704.004 E(ANGL)=233.341 | | E(DIHE)=2821.340 E(IMPR)=56.108 E(VDW )=1967.400 E(ELEC)=-27956.012 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=52.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.227 grad(E)=0.383 E(BOND)=703.552 E(ANGL)=232.964 | | E(DIHE)=2821.342 E(IMPR)=55.985 E(VDW )=1968.484 E(ELEC)=-27956.867 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=52.211 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22118.366 grad(E)=0.520 E(BOND)=703.347 E(ANGL)=232.777 | | E(DIHE)=2821.348 E(IMPR)=56.068 E(VDW )=1969.217 E(ELEC)=-27957.436 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=52.206 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-22119.084 grad(E)=0.700 E(BOND)=703.099 E(ANGL)=232.751 | | E(DIHE)=2821.251 E(IMPR)=56.115 E(VDW )=1970.723 E(ELEC)=-27959.243 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=52.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22119.087 grad(E)=0.658 E(BOND)=703.103 E(ANGL)=232.746 | | E(DIHE)=2821.256 E(IMPR)=56.088 E(VDW )=1970.634 E(ELEC)=-27959.137 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=52.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22119.622 grad(E)=0.668 E(BOND)=703.396 E(ANGL)=233.134 | | E(DIHE)=2821.148 E(IMPR)=56.022 E(VDW )=1972.013 E(ELEC)=-27961.492 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=52.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22119.660 grad(E)=0.515 E(BOND)=703.310 E(ANGL)=233.037 | | E(DIHE)=2821.169 E(IMPR)=55.938 E(VDW )=1971.729 E(ELEC)=-27961.012 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=52.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-22120.223 grad(E)=0.371 E(BOND)=703.420 E(ANGL)=233.122 | | E(DIHE)=2821.124 E(IMPR)=55.910 E(VDW )=1972.300 E(ELEC)=-27962.272 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=52.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.513 grad(E)=0.523 E(BOND)=703.743 E(ANGL)=233.350 | | E(DIHE)=2821.068 E(IMPR)=56.061 E(VDW )=1973.110 E(ELEC)=-27964.030 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=52.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22121.075 grad(E)=0.790 E(BOND)=703.717 E(ANGL)=233.110 | | E(DIHE)=2820.954 E(IMPR)=56.418 E(VDW )=1974.402 E(ELEC)=-27965.845 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=52.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22121.149 grad(E)=0.575 E(BOND)=703.680 E(ANGL)=233.144 | | E(DIHE)=2820.981 E(IMPR)=56.190 E(VDW )=1974.070 E(ELEC)=-27965.386 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=52.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22121.849 grad(E)=0.472 E(BOND)=703.496 E(ANGL)=232.803 | | E(DIHE)=2820.950 E(IMPR)=56.181 E(VDW )=1974.966 E(ELEC)=-27966.387 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=52.106 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22121.856 grad(E)=0.520 E(BOND)=703.494 E(ANGL)=232.777 | | E(DIHE)=2820.947 E(IMPR)=56.216 E(VDW )=1975.067 E(ELEC)=-27966.498 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=52.106 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22122.463 grad(E)=0.580 E(BOND)=703.538 E(ANGL)=232.623 | | E(DIHE)=2820.968 E(IMPR)=56.283 E(VDW )=1975.790 E(ELEC)=-27967.811 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=52.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22122.464 grad(E)=0.606 E(BOND)=703.545 E(ANGL)=232.620 | | E(DIHE)=2820.969 E(IMPR)=56.302 E(VDW )=1975.823 E(ELEC)=-27967.871 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=52.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.049 grad(E)=0.550 E(BOND)=703.977 E(ANGL)=232.805 | | E(DIHE)=2820.929 E(IMPR)=56.297 E(VDW )=1976.587 E(ELEC)=-27969.819 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=52.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22123.050 grad(E)=0.530 E(BOND)=703.956 E(ANGL)=232.795 | | E(DIHE)=2820.931 E(IMPR)=56.283 E(VDW )=1976.559 E(ELEC)=-27969.748 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=52.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.673 grad(E)=0.376 E(BOND)=704.270 E(ANGL)=233.012 | | E(DIHE)=2820.800 E(IMPR)=56.273 E(VDW )=1977.107 E(ELEC)=-27971.308 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=52.109 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22123.778 grad(E)=0.512 E(BOND)=704.534 E(ANGL)=233.191 | | E(DIHE)=2820.724 E(IMPR)=56.411 E(VDW )=1977.449 E(ELEC)=-27972.261 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=52.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-22124.404 grad(E)=0.639 E(BOND)=704.611 E(ANGL)=233.367 | | E(DIHE)=2820.642 E(IMPR)=56.432 E(VDW )=1978.161 E(ELEC)=-27973.703 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=52.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22124.408 grad(E)=0.594 E(BOND)=704.595 E(ANGL)=233.348 | | E(DIHE)=2820.648 E(IMPR)=56.404 E(VDW )=1978.111 E(ELEC)=-27973.605 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=52.073 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22124.949 grad(E)=0.547 E(BOND)=704.390 E(ANGL)=233.392 | | E(DIHE)=2820.666 E(IMPR)=56.217 E(VDW )=1978.722 E(ELEC)=-27974.338 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=52.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22124.960 grad(E)=0.475 E(BOND)=704.400 E(ANGL)=233.377 | | E(DIHE)=2820.663 E(IMPR)=56.190 E(VDW )=1978.646 E(ELEC)=-27974.249 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=52.026 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.500 grad(E)=0.321 E(BOND)=704.102 E(ANGL)=233.249 | | E(DIHE)=2820.632 E(IMPR)=56.100 E(VDW )=1978.981 E(ELEC)=-27974.546 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=51.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.716 grad(E)=0.417 E(BOND)=703.929 E(ANGL)=233.201 | | E(DIHE)=2820.600 E(IMPR)=56.108 E(VDW )=1979.373 E(ELEC)=-27974.883 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=51.947 | | 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= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-22126.385 grad(E)=0.460 E(BOND)=704.191 E(ANGL)=233.586 | | E(DIHE)=2820.421 E(IMPR)=56.068 E(VDW )=1979.967 E(ELEC)=-27976.528 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=51.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22126.401 grad(E)=0.539 E(BOND)=704.277 E(ANGL)=233.681 | | E(DIHE)=2820.389 E(IMPR)=56.098 E(VDW )=1980.078 E(ELEC)=-27976.828 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=51.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22126.541 grad(E)=0.984 E(BOND)=704.593 E(ANGL)=233.899 | | E(DIHE)=2820.274 E(IMPR)=56.493 E(VDW )=1980.790 E(ELEC)=-27978.481 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=51.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-22126.782 grad(E)=0.494 E(BOND)=704.413 E(ANGL)=233.776 | | E(DIHE)=2820.324 E(IMPR)=56.088 E(VDW )=1980.471 E(ELEC)=-27977.751 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=51.882 | | 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= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-22127.263 grad(E)=0.340 E(BOND)=704.234 E(ANGL)=233.537 | | E(DIHE)=2820.314 E(IMPR)=56.111 E(VDW )=1980.794 E(ELEC)=-27978.159 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=51.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.431 grad(E)=0.461 E(BOND)=704.156 E(ANGL)=233.358 | | E(DIHE)=2820.307 E(IMPR)=56.270 E(VDW )=1981.136 E(ELEC)=-27978.578 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=51.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-22127.889 grad(E)=0.590 E(BOND)=703.722 E(ANGL)=233.061 | | E(DIHE)=2820.216 E(IMPR)=56.381 E(VDW )=1981.620 E(ELEC)=-27978.839 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=51.898 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22127.907 grad(E)=0.489 E(BOND)=703.773 E(ANGL)=233.097 | | E(DIHE)=2820.230 E(IMPR)=56.306 E(VDW )=1981.540 E(ELEC)=-27978.797 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=51.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.359 grad(E)=0.495 E(BOND)=703.668 E(ANGL)=233.169 | | E(DIHE)=2820.135 E(IMPR)=56.309 E(VDW )=1981.888 E(ELEC)=-27979.491 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=51.941 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22128.360 grad(E)=0.471 E(BOND)=703.668 E(ANGL)=233.162 | | E(DIHE)=2820.139 E(IMPR)=56.296 E(VDW )=1981.871 E(ELEC)=-27979.457 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=51.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.878 grad(E)=0.387 E(BOND)=703.862 E(ANGL)=233.392 | | E(DIHE)=2820.086 E(IMPR)=56.213 E(VDW )=1982.143 E(ELEC)=-27980.562 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=51.988 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22128.902 grad(E)=0.474 E(BOND)=703.942 E(ANGL)=233.474 | | E(DIHE)=2820.073 E(IMPR)=56.253 E(VDW )=1982.219 E(ELEC)=-27980.859 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=52.002 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-22129.330 grad(E)=0.606 E(BOND)=704.379 E(ANGL)=233.742 | | E(DIHE)=2820.068 E(IMPR)=56.243 E(VDW )=1982.497 E(ELEC)=-27982.300 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=52.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22129.350 grad(E)=0.495 E(BOND)=704.285 E(ANGL)=233.683 | | E(DIHE)=2820.069 E(IMPR)=56.184 E(VDW )=1982.448 E(ELEC)=-27982.050 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=52.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22129.836 grad(E)=0.406 E(BOND)=704.586 E(ANGL)=233.692 | | E(DIHE)=2820.053 E(IMPR)=56.029 E(VDW )=1982.628 E(ELEC)=-27982.886 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=52.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22129.840 grad(E)=0.441 E(BOND)=704.626 E(ANGL)=233.699 | | E(DIHE)=2820.052 E(IMPR)=56.036 E(VDW )=1982.646 E(ELEC)=-27982.964 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=52.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.248 grad(E)=0.515 E(BOND)=704.556 E(ANGL)=233.353 | | E(DIHE)=2820.006 E(IMPR)=56.138 E(VDW )=1982.686 E(ELEC)=-27983.055 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=52.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.248 grad(E)=0.529 E(BOND)=704.556 E(ANGL)=233.345 | | E(DIHE)=2820.004 E(IMPR)=56.148 E(VDW )=1982.687 E(ELEC)=-27983.057 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=52.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.726 grad(E)=0.357 E(BOND)=704.536 E(ANGL)=233.090 | | E(DIHE)=2819.971 E(IMPR)=56.134 E(VDW )=1982.672 E(ELEC)=-27983.188 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=52.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.740 grad(E)=0.413 E(BOND)=704.553 E(ANGL)=233.052 | | E(DIHE)=2819.965 E(IMPR)=56.175 E(VDW )=1982.671 E(ELEC)=-27983.215 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=52.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.184 grad(E)=0.294 E(BOND)=704.543 E(ANGL)=233.191 | | E(DIHE)=2819.972 E(IMPR)=56.171 E(VDW )=1982.595 E(ELEC)=-27983.692 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=52.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.299 grad(E)=0.411 E(BOND)=704.616 E(ANGL)=233.357 | | E(DIHE)=2819.981 E(IMPR)=56.272 E(VDW )=1982.538 E(ELEC)=-27984.085 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=52.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-22131.739 grad(E)=0.576 E(BOND)=704.603 E(ANGL)=233.911 | | E(DIHE)=2819.804 E(IMPR)=56.402 E(VDW )=1982.418 E(ELEC)=-27984.795 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=51.951 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-22131.758 grad(E)=0.475 E(BOND)=704.581 E(ANGL)=233.803 | | E(DIHE)=2819.833 E(IMPR)=56.329 E(VDW )=1982.437 E(ELEC)=-27984.676 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=51.959 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22132.036 grad(E)=0.621 E(BOND)=704.390 E(ANGL)=234.032 | | E(DIHE)=2819.749 E(IMPR)=56.397 E(VDW )=1982.360 E(ELEC)=-27984.836 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=51.936 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-22132.087 grad(E)=0.430 E(BOND)=704.422 E(ANGL)=233.954 | | E(DIHE)=2819.772 E(IMPR)=56.289 E(VDW )=1982.380 E(ELEC)=-27984.792 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=51.943 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22132.490 grad(E)=0.297 E(BOND)=704.030 E(ANGL)=233.716 | | E(DIHE)=2819.799 E(IMPR)=56.211 E(VDW )=1982.322 E(ELEC)=-27984.469 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=51.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22132.594 grad(E)=0.408 E(BOND)=703.780 E(ANGL)=233.565 | | E(DIHE)=2819.823 E(IMPR)=56.248 E(VDW )=1982.279 E(ELEC)=-27984.201 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=51.957 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22132.892 grad(E)=0.677 E(BOND)=703.472 E(ANGL)=233.331 | | E(DIHE)=2819.808 E(IMPR)=56.351 E(VDW )=1982.177 E(ELEC)=-27984.028 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=52.011 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-22132.929 grad(E)=0.499 E(BOND)=703.529 E(ANGL)=233.377 | | E(DIHE)=2819.811 E(IMPR)=56.250 E(VDW )=1982.201 E(ELEC)=-27984.072 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=51.997 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.921 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.399 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.259 E(NOE)= 3.358 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.573 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.223 E(NOE)= 2.495 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 3 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 3 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.724 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.959 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.159 E(NOE)= 1.265 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.986 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.126 E(NOE)= 0.796 ========== 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)= 2.921 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.212 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.595 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.399 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.259 E(NOE)= 3.358 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.226 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.567 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.621 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.101 E(NOE)= 0.515 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.196 E(NOE)= 1.928 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.840 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.140 E(NOE)= 0.979 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.890 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.352 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.182 E(NOE)= 1.662 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.808 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.108 E(NOE)= 0.588 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.683 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.178 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.892 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.565 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.145 E(NOE)= 1.057 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.490 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.169 E(NOE)= 1.429 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.178 E(NOE)= 1.579 ========== spectrum 1 restraint 724 ========== set-i-atoms 53 CYS HB1 set-j-atoms 54 ARG HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.646 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.166 E(NOE)= 1.385 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.365 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.155 E(NOE)= 1.208 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.173 E(NOE)= 1.490 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.772 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.140 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.573 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.223 E(NOE)= 2.495 ========== spectrum 1 restraint 867 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HG R= 4.309 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.109 E(NOE)= 0.591 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.266160E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.594 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.594060 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.273 1.329 -0.056 0.782 250.000 ( 30 N | 30 CA ) 1.408 1.458 -0.050 0.631 250.000 ( 38 CB | 38 CG ) 1.470 1.520 -0.050 0.626 250.000 ( 99 CA | 99 C ) 1.468 1.525 -0.057 0.820 250.000 ( 111 N | 111 CA ) 1.404 1.458 -0.054 0.724 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187515E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 HE2 | 3 NE2 | 3 CE1 ) 119.860 125.190 -5.329 0.433 50.000 ( 7 N | 7 CA | 7 C ) 104.636 111.140 -6.504 3.221 250.000 ( 9 N | 9 CA | 9 C ) 105.840 111.140 -5.300 2.139 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.483 109.283 -5.800 0.512 50.000 ( 31 HN | 31 N | 31 CA ) 113.672 119.237 -5.564 0.472 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.368 109.283 -5.915 0.533 50.000 ( 30 C | 31 N | 31 HN ) 125.345 119.249 6.096 0.566 50.000 ( 37 CB | 37 OG | 37 HG ) 104.406 109.497 -5.091 0.395 50.000 ( 38 HN | 38 N | 38 CA ) 112.996 119.237 -6.240 0.593 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.825 108.724 -6.898 0.725 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.142 108.693 5.449 0.452 50.000 ( 94 CA | 94 CB | 94 HB ) 103.122 108.278 -5.155 0.405 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 116.117 109.469 6.648 0.673 50.000 ( 100 N | 100 CA | 100 HA ) 101.971 108.051 -6.080 0.563 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.188 109.283 -6.096 0.566 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.050 109.283 -7.233 0.797 50.000 ( 123 CB | 123 CG | 123 HG ) 100.775 109.249 -8.474 1.094 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.035 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03490 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 170.040 180.000 9.960 3.022 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.620 180.000 7.380 1.659 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.698 180.000 -5.302 0.856 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.557 180.000 5.443 0.902 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.193 180.000 -7.807 1.856 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.531 180.000 -5.469 0.911 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -170.027 180.000 -9.973 3.030 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.770 180.000 -6.230 1.182 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 173.340 180.000 6.660 1.351 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.834 180.000 -5.166 0.813 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.156 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15560 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($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 6013 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6013 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 197939 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4376.415 grad(E)=2.436 E(BOND)=57.080 E(ANGL)=182.143 | | E(DIHE)=563.962 E(IMPR)=56.250 E(VDW )=-517.855 E(ELEC)=-4773.970 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=51.997 | | 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 | ------------------------------------------------------------------------------- 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 6013 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_20.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= 6013 current= 0 HEAP: maximum use= 2729838 current use= 822672 X-PLOR: total CPU time= 1115.4700 s X-PLOR: entry time at 09:27:10 11-Sep-04 X-PLOR: exit time at 09:45:47 11-Sep-04