XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:13:30 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_3.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1347.18 COOR>REMARK E-NOE_restraints: 45.6328 COOR>REMARK E-CDIH_restraints: 2.31799 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.504506E-02 COOR>REMARK RMS-CDIH_restraints: 0.4535 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 1 1 2 23 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:25:00 created by user: COOR>ATOM 1 HA MET 1 2.103 -1.008 -1.628 1.00 0.00 COOR>ATOM 2 CB MET 1 1.372 0.903 -2.263 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.740000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.536000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.542000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.650000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.763000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.488000 X-PLOR>evaluate ($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= 2002(MAXA= 36000) NBOND= 2013(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2005(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2005(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2089(MAXA= 36000) NBOND= 2071(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 171(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2737(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2320(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2968(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2401(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 275(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3049(MAXA= 36000) NBOND= 2711(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2401(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 275(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3049(MAXA= 36000) NBOND= 2711(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2446(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 2722(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3370(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2722(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3370(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2722(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3370(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2737(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3385(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2737(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3385(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2737(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3385(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2755(MAXA= 36000) NBOND= 2515(MAXB= 36000) NTHETA= 3873(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3403(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2863(MAXA= 36000) NBOND= 2587(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 429(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3019(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 645(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3553(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2905(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3553(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3133(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3781(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 735(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3196(MAXA= 36000) NBOND= 2809(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3844(MAXA= 36000) NBOND= 3241(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 829(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 829(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 4376(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3685(MAXA= 36000) NBOND= 3135(MAXB= 36000) NTHETA= 4183(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4333(MAXA= 36000) NBOND= 3567(MAXB= 36000) NTHETA= 4399(MAXT= 36000) NGRP= 919(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3871(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4461(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3871(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4461(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3874(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 4246(MAXT= 36000) NGRP= 766(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4522(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4462(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4000(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4648(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4504(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4033(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4681(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4033(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4681(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 3811(MAXB= 36000) NTHETA= 4521(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4234(MAXA= 36000) NBOND= 3501(MAXB= 36000) NTHETA= 4366(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 920(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4984(MAXA= 36000) NBOND= 4001(MAXB= 36000) NTHETA= 4616(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 920(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4984(MAXA= 36000) NBOND= 4001(MAXB= 36000) NTHETA= 4616(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4445(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 4091(MAXB= 36000) NTHETA= 4661(MAXT= 36000) NGRP= 1181(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4520(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5344(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4736(MAXT= 36000) NGRP= 1256(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4786(MAXA= 36000) NBOND= 3869(MAXB= 36000) NTHETA= 4550(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5434(MAXA= 36000) NBOND= 4301(MAXB= 36000) NTHETA= 4766(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4786(MAXA= 36000) NBOND= 3869(MAXB= 36000) NTHETA= 4550(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5434(MAXA= 36000) NBOND= 4301(MAXB= 36000) NTHETA= 4766(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4945(MAXA= 36000) NBOND= 3975(MAXB= 36000) NTHETA= 4603(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5593(MAXA= 36000) NBOND= 4407(MAXB= 36000) NTHETA= 4819(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5131(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5224(MAXA= 36000) NBOND= 4161(MAXB= 36000) NTHETA= 4696(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5872(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 4912(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5962(MAXA= 36000) NBOND= 4653(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1462(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5326(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4730(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5974(MAXA= 36000) NBOND= 4661(MAXB= 36000) NTHETA= 4946(MAXT= 36000) NGRP= 1466(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5326(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4730(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5974(MAXA= 36000) NBOND= 4661(MAXB= 36000) NTHETA= 4946(MAXT= 36000) NGRP= 1466(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5326(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4730(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5974(MAXA= 36000) NBOND= 4661(MAXB= 36000) NTHETA= 4946(MAXT= 36000) NGRP= 1466(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4287(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6061(MAXA= 36000) NBOND= 4719(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1495(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(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= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(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 5500 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 3 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 6 atoms have been selected out of 5500 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 5500 SELRPN: 2 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN: 1 atoms have been selected out of 5500 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 5500 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5500 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5500 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5500 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3540 atoms have been selected out of 5500 SELRPN: 3540 atoms have been selected out of 5500 SELRPN: 3540 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5500 SELRPN: 1960 atoms have been selected out of 5500 SELRPN: 1960 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10620 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14588 exclusions, 5050 interactions(1-4) and 9538 GB exclusions NBONDS: found 528676 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10565.465 grad(E)=15.855 E(BOND)=263.771 E(ANGL)=87.442 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=921.649 E(ELEC)=-12835.586 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10654.245 grad(E)=14.834 E(BOND)=268.334 E(ANGL)=94.068 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=913.900 E(ELEC)=-12927.806 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10789.212 grad(E)=14.397 E(BOND)=356.513 E(ANGL)=218.525 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=888.177 E(ELEC)=-13249.686 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10952.968 grad(E)=13.576 E(BOND)=481.131 E(ANGL)=142.205 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=868.101 E(ELEC)=-13441.664 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11021.522 grad(E)=13.815 E(BOND)=706.739 E(ANGL)=96.529 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=846.612 E(ELEC)=-13668.661 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11246.639 grad(E)=13.533 E(BOND)=747.135 E(ANGL)=98.906 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=850.481 E(ELEC)=-13940.420 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11395.960 grad(E)=14.804 E(BOND)=1051.057 E(ANGL)=119.592 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=871.204 E(ELEC)=-14435.072 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11757.365 grad(E)=16.761 E(BOND)=894.903 E(ANGL)=180.423 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=918.215 E(ELEC)=-14748.166 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11757.714 grad(E)=16.564 E(BOND)=895.572 E(ANGL)=172.633 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=915.962 E(ELEC)=-14739.141 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12151.792 grad(E)=14.952 E(BOND)=861.909 E(ANGL)=159.947 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=961.536 E(ELEC)=-15132.444 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12152.294 grad(E)=14.822 E(BOND)=858.684 E(ANGL)=152.225 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=959.075 E(ELEC)=-15119.537 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12292.871 grad(E)=14.019 E(BOND)=624.658 E(ANGL)=130.614 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=949.749 E(ELEC)=-14995.152 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12298.747 grad(E)=13.585 E(BOND)=652.824 E(ANGL)=116.240 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=950.992 E(ELEC)=-15016.063 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12368.485 grad(E)=13.233 E(BOND)=566.223 E(ANGL)=99.598 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=947.424 E(ELEC)=-14978.990 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12385.155 grad(E)=13.504 E(BOND)=517.682 E(ANGL)=104.785 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=945.102 E(ELEC)=-14949.983 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12447.557 grad(E)=13.765 E(BOND)=455.194 E(ANGL)=189.759 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=930.819 E(ELEC)=-15020.588 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12449.639 grad(E)=13.523 E(BOND)=462.671 E(ANGL)=167.503 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=932.757 E(ELEC)=-15009.829 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12555.850 grad(E)=13.400 E(BOND)=417.944 E(ANGL)=161.525 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=924.281 E(ELEC)=-15056.859 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-12649.861 grad(E)=14.209 E(BOND)=429.019 E(ANGL)=163.497 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=917.573 E(ELEC)=-15157.210 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12847.515 grad(E)=14.580 E(BOND)=586.246 E(ANGL)=137.501 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=888.198 E(ELEC)=-15456.719 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12847.523 grad(E)=14.565 E(BOND)=584.692 E(ANGL)=137.087 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=888.285 E(ELEC)=-15454.846 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528857 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12920.100 grad(E)=14.455 E(BOND)=882.287 E(ANGL)=148.357 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=852.510 E(ELEC)=-15800.514 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12970.105 grad(E)=13.275 E(BOND)=731.142 E(ANGL)=103.761 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=864.081 E(ELEC)=-15666.349 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13009.751 grad(E)=13.124 E(BOND)=682.096 E(ANGL)=104.330 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=859.989 E(ELEC)=-15653.424 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13037.317 grad(E)=13.312 E(BOND)=630.549 E(ANGL)=112.359 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=853.215 E(ELEC)=-15630.698 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-13096.968 grad(E)=13.886 E(BOND)=545.445 E(ANGL)=143.408 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=857.951 E(ELEC)=-15641.031 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13098.033 grad(E)=13.676 E(BOND)=553.222 E(ANGL)=134.143 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=857.127 E(ELEC)=-15639.785 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13187.521 grad(E)=13.410 E(BOND)=515.538 E(ANGL)=134.599 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=872.414 E(ELEC)=-15707.332 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-13213.831 grad(E)=13.715 E(BOND)=517.562 E(ANGL)=152.048 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=893.709 E(ELEC)=-15774.409 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-13231.763 grad(E)=15.260 E(BOND)=512.180 E(ANGL)=170.851 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=906.546 E(ELEC)=-15818.599 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-13275.753 grad(E)=13.427 E(BOND)=506.776 E(ANGL)=118.270 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=899.615 E(ELEC)=-15797.673 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13346.927 grad(E)=13.125 E(BOND)=540.708 E(ANGL)=110.882 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=907.577 E(ELEC)=-15903.353 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-13388.342 grad(E)=13.572 E(BOND)=656.278 E(ANGL)=128.388 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=928.270 E(ELEC)=-16098.536 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13390.982 grad(E)=13.349 E(BOND)=628.327 E(ANGL)=120.537 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=923.654 E(ELEC)=-16060.760 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-13472.187 grad(E)=13.461 E(BOND)=719.461 E(ANGL)=115.691 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=956.386 E(ELEC)=-16260.984 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13472.557 grad(E)=13.522 E(BOND)=729.338 E(ANGL)=117.262 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=959.457 E(ELEC)=-16275.873 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529530 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-13573.502 grad(E)=13.485 E(BOND)=644.593 E(ANGL)=116.736 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=1000.931 E(ELEC)=-16333.022 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13573.855 grad(E)=13.570 E(BOND)=641.868 E(ANGL)=119.742 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=1003.983 E(ELEC)=-16336.707 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-13646.379 grad(E)=13.512 E(BOND)=584.715 E(ANGL)=143.923 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=1055.164 E(ELEC)=-16427.440 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13650.837 grad(E)=13.305 E(BOND)=587.830 E(ANGL)=130.234 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=1043.645 E(ELEC)=-16409.806 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- 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 5500 X-PLOR> vector do (refx=x) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2159 atoms have been selected out of 5500 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5500 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5500 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5500 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5500 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5500 SELRPN: 0 atoms have been selected out of 5500 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16500 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14588 exclusions, 5050 interactions(1-4) and 9538 GB exclusions NBONDS: found 529588 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 =-13650.837 grad(E)=13.305 E(BOND)=587.830 E(ANGL)=130.234 | | E(DIHE)=929.810 E(IMPR)=19.499 E(VDW )=1043.645 E(ELEC)=-16409.806 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=45.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13663.999 grad(E)=13.020 E(BOND)=576.985 E(ANGL)=129.264 | | E(DIHE)=929.777 E(IMPR)=19.473 E(VDW )=1042.219 E(ELEC)=-16409.539 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=45.536 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13769.595 grad(E)=10.512 E(BOND)=490.883 E(ANGL)=121.620 | | E(DIHE)=929.482 E(IMPR)=19.242 E(VDW )=1029.552 E(ELEC)=-16407.140 | | E(HARM)=0.049 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=44.683 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-13960.357 grad(E)=5.485 E(BOND)=354.674 E(ANGL)=110.410 | | E(DIHE)=928.302 E(IMPR)=18.351 E(VDW )=981.093 E(ELEC)=-16397.415 | | E(HARM)=1.051 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=41.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14045.226 grad(E)=3.966 E(BOND)=329.028 E(ANGL)=108.695 | | E(DIHE)=927.047 E(IMPR)=15.565 E(VDW )=945.222 E(ELEC)=-16411.552 | | E(HARM)=1.449 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=37.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-14096.712 grad(E)=5.556 E(BOND)=355.657 E(ANGL)=114.632 | | E(DIHE)=925.068 E(IMPR)=12.300 E(VDW )=892.368 E(ELEC)=-16433.930 | | E(HARM)=2.790 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=32.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-14256.377 grad(E)=5.058 E(BOND)=361.298 E(ANGL)=133.006 | | E(DIHE)=920.809 E(IMPR)=17.728 E(VDW )=793.627 E(ELEC)=-16515.727 | | E(HARM)=7.629 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=20.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-14261.121 grad(E)=6.041 E(BOND)=380.900 E(ANGL)=142.198 | | E(DIHE)=919.945 E(IMPR)=18.944 E(VDW )=775.918 E(ELEC)=-16532.413 | | E(HARM)=9.125 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=18.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-14415.330 grad(E)=5.408 E(BOND)=357.263 E(ANGL)=182.799 | | E(DIHE)=912.664 E(IMPR)=26.533 E(VDW )=672.892 E(ELEC)=-16609.899 | | E(HARM)=23.062 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=8.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14415.965 grad(E)=5.080 E(BOND)=352.157 E(ANGL)=178.668 | | E(DIHE)=913.089 E(IMPR)=25.889 E(VDW )=678.191 E(ELEC)=-16605.291 | | E(HARM)=21.990 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=9.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14515.605 grad(E)=4.981 E(BOND)=323.424 E(ANGL)=198.907 | | E(DIHE)=909.330 E(IMPR)=33.475 E(VDW )=635.323 E(ELEC)=-16664.370 | | E(HARM)=34.527 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14515.712 grad(E)=4.841 E(BOND)=321.948 E(ANGL)=197.754 | | E(DIHE)=909.446 E(IMPR)=33.202 E(VDW )=636.532 E(ELEC)=-16662.510 | | E(HARM)=34.064 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-14598.779 grad(E)=4.311 E(BOND)=330.383 E(ANGL)=209.369 | | E(DIHE)=907.307 E(IMPR)=38.001 E(VDW )=614.690 E(ELEC)=-16754.946 | | E(HARM)=45.908 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14599.015 grad(E)=4.466 E(BOND)=334.186 E(ANGL)=210.616 | | E(DIHE)=907.189 E(IMPR)=38.312 E(VDW )=613.597 E(ELEC)=-16760.121 | | E(HARM)=46.660 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=6.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14662.614 grad(E)=5.053 E(BOND)=357.349 E(ANGL)=190.284 | | E(DIHE)=905.346 E(IMPR)=42.649 E(VDW )=585.910 E(ELEC)=-16810.634 | | E(HARM)=57.602 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=6.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-14666.193 grad(E)=4.020 E(BOND)=340.332 E(ANGL)=191.944 | | E(DIHE)=905.694 E(IMPR)=41.742 E(VDW )=590.867 E(ELEC)=-16801.179 | | E(HARM)=55.373 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=6.723 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-14739.853 grad(E)=2.833 E(BOND)=354.592 E(ANGL)=185.523 | | E(DIHE)=903.830 E(IMPR)=45.959 E(VDW )=570.540 E(ELEC)=-16876.655 | | E(HARM)=67.660 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-14750.298 grad(E)=3.761 E(BOND)=382.813 E(ANGL)=188.115 | | E(DIHE)=902.793 E(IMPR)=48.597 E(VDW )=560.621 E(ELEC)=-16917.686 | | E(HARM)=75.318 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=7.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-14824.751 grad(E)=3.873 E(BOND)=383.067 E(ANGL)=190.771 | | E(DIHE)=899.928 E(IMPR)=54.206 E(VDW )=544.433 E(ELEC)=-17002.549 | | E(HARM)=95.170 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=8.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14824.765 grad(E)=3.925 E(BOND)=383.766 E(ANGL)=191.017 | | E(DIHE)=899.890 E(IMPR)=54.291 E(VDW )=544.244 E(ELEC)=-17003.700 | | E(HARM)=95.469 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=8.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-14891.881 grad(E)=3.693 E(BOND)=350.767 E(ANGL)=205.752 | | E(DIHE)=895.385 E(IMPR)=59.296 E(VDW )=532.510 E(ELEC)=-17072.572 | | E(HARM)=124.922 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=9.436 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-14892.571 grad(E)=3.343 E(BOND)=349.068 E(ANGL)=203.070 | | E(DIHE)=895.788 E(IMPR)=58.763 E(VDW )=533.296 E(ELEC)=-17066.310 | | E(HARM)=121.958 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=9.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-14938.194 grad(E)=3.407 E(BOND)=319.400 E(ANGL)=203.186 | | E(DIHE)=892.958 E(IMPR)=62.429 E(VDW )=529.772 E(ELEC)=-17100.256 | | E(HARM)=142.373 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=9.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14938.513 grad(E)=3.132 E(BOND)=318.712 E(ANGL)=202.638 | | E(DIHE)=893.172 E(IMPR)=62.118 E(VDW )=529.943 E(ELEC)=-17097.661 | | E(HARM)=140.698 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=9.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-14990.194 grad(E)=2.596 E(BOND)=311.807 E(ANGL)=198.841 | | E(DIHE)=890.946 E(IMPR)=61.178 E(VDW )=526.275 E(ELEC)=-17146.005 | | E(HARM)=154.605 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=9.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14993.812 grad(E)=3.356 E(BOND)=319.028 E(ANGL)=200.709 | | E(DIHE)=890.210 E(IMPR)=60.986 E(VDW )=525.413 E(ELEC)=-17162.666 | | E(HARM)=159.830 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=9.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-15048.929 grad(E)=3.451 E(BOND)=341.214 E(ANGL)=217.213 | | E(DIHE)=886.296 E(IMPR)=61.744 E(VDW )=521.193 E(ELEC)=-17279.091 | | E(HARM)=189.011 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=9.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15048.938 grad(E)=3.410 E(BOND)=340.477 E(ANGL)=216.842 | | E(DIHE)=886.344 E(IMPR)=61.726 E(VDW )=521.220 E(ELEC)=-17277.607 | | E(HARM)=188.609 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=9.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-15093.095 grad(E)=3.256 E(BOND)=353.742 E(ANGL)=211.934 | | E(DIHE)=882.201 E(IMPR)=62.903 E(VDW )=522.133 E(ELEC)=-17363.381 | | E(HARM)=224.394 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=10.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-15094.761 grad(E)=2.758 E(BOND)=345.972 E(ANGL)=210.628 | | E(DIHE)=882.838 E(IMPR)=62.623 E(VDW )=521.655 E(ELEC)=-17349.627 | | E(HARM)=218.293 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=10.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15129.236 grad(E)=2.565 E(BOND)=351.460 E(ANGL)=212.757 | | E(DIHE)=881.011 E(IMPR)=62.504 E(VDW )=525.726 E(ELEC)=-17410.288 | | E(HARM)=235.528 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=10.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15129.577 grad(E)=2.821 E(BOND)=354.866 E(ANGL)=213.402 | | E(DIHE)=880.814 E(IMPR)=62.513 E(VDW )=526.254 E(ELEC)=-17416.974 | | E(HARM)=237.519 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=10.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-15164.360 grad(E)=2.791 E(BOND)=365.553 E(ANGL)=218.689 | | E(DIHE)=878.425 E(IMPR)=62.642 E(VDW )=531.646 E(ELEC)=-17491.222 | | E(HARM)=257.975 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=10.743 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15164.360 grad(E)=2.795 E(BOND)=365.600 E(ANGL)=218.704 | | E(DIHE)=878.422 E(IMPR)=62.642 E(VDW )=531.655 E(ELEC)=-17491.321 | | E(HARM)=258.004 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=10.743 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-15202.977 grad(E)=2.614 E(BOND)=359.857 E(ANGL)=214.335 | | E(DIHE)=875.765 E(IMPR)=62.289 E(VDW )=532.793 E(ELEC)=-17539.915 | | E(HARM)=279.434 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=10.876 | | E(COUP)=0.000 E(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 =-15204.000 grad(E)=3.031 E(BOND)=363.136 E(ANGL)=214.869 | | E(DIHE)=875.282 E(IMPR)=62.288 E(VDW )=533.217 E(ELEC)=-17549.248 | | E(HARM)=283.812 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=10.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-15242.367 grad(E)=2.921 E(BOND)=366.899 E(ANGL)=230.057 | | E(DIHE)=872.528 E(IMPR)=64.005 E(VDW )=536.137 E(ELEC)=-17640.927 | | E(HARM)=315.608 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=11.133 | | E(COUP)=0.000 E(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 =-15242.413 grad(E)=2.834 E(BOND)=365.874 E(ANGL)=229.275 | | E(DIHE)=872.614 E(IMPR)=63.933 E(VDW )=535.991 E(ELEC)=-17637.830 | | E(HARM)=314.471 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=11.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-15266.596 grad(E)=2.775 E(BOND)=366.712 E(ANGL)=244.207 | | E(DIHE)=870.099 E(IMPR)=65.079 E(VDW )=541.639 E(ELEC)=-17713.008 | | E(HARM)=345.038 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=11.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-15267.699 grad(E)=2.377 E(BOND)=362.664 E(ANGL)=240.888 | | E(DIHE)=870.517 E(IMPR)=64.839 E(VDW )=540.503 E(ELEC)=-17700.003 | | E(HARM)=339.543 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=11.341 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16500 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15607.242 grad(E)=2.339 E(BOND)=362.664 E(ANGL)=240.888 | | E(DIHE)=870.517 E(IMPR)=64.839 E(VDW )=540.503 E(ELEC)=-17700.003 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=11.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15615.801 grad(E)=1.769 E(BOND)=354.154 E(ANGL)=237.074 | | E(DIHE)=870.373 E(IMPR)=64.733 E(VDW )=539.949 E(ELEC)=-17695.070 | | E(HARM)=0.007 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=11.230 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15624.607 grad(E)=2.073 E(BOND)=342.503 E(ANGL)=229.989 | | E(DIHE)=870.027 E(IMPR)=64.486 E(VDW )=538.626 E(ELEC)=-17682.887 | | E(HARM)=0.087 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=10.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-15644.441 grad(E)=1.499 E(BOND)=333.299 E(ANGL)=226.562 | | E(DIHE)=869.737 E(IMPR)=63.901 E(VDW )=538.512 E(ELEC)=-17688.551 | | E(HARM)=0.281 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=10.530 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-15649.583 grad(E)=2.149 E(BOND)=333.537 E(ANGL)=226.289 | | E(DIHE)=869.542 E(IMPR)=63.484 E(VDW )=538.522 E(ELEC)=-17693.250 | | E(HARM)=0.586 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=10.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15671.309 grad(E)=2.604 E(BOND)=336.465 E(ANGL)=232.361 | | E(DIHE)=869.470 E(IMPR)=62.627 E(VDW )=539.541 E(ELEC)=-17726.247 | | E(HARM)=1.788 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-15671.684 grad(E)=2.292 E(BOND)=334.210 E(ANGL)=230.885 | | E(DIHE)=869.466 E(IMPR)=62.707 E(VDW )=539.388 E(ELEC)=-17722.432 | | E(HARM)=1.602 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=9.989 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-15698.932 grad(E)=1.991 E(BOND)=329.537 E(ANGL)=223.477 | | E(DIHE)=868.809 E(IMPR)=62.106 E(VDW )=539.636 E(ELEC)=-17738.477 | | E(HARM)=3.227 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=10.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15700.517 grad(E)=2.487 E(BOND)=332.427 E(ANGL)=223.063 | | E(DIHE)=868.631 E(IMPR)=61.969 E(VDW )=539.838 E(ELEC)=-17743.380 | | E(HARM)=3.888 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=10.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15732.225 grad(E)=2.446 E(BOND)=349.625 E(ANGL)=221.656 | | E(DIHE)=867.909 E(IMPR)=61.484 E(VDW )=544.694 E(ELEC)=-17798.249 | | E(HARM)=7.270 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=10.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15732.530 grad(E)=2.696 E(BOND)=353.905 E(ANGL)=221.999 | | E(DIHE)=867.834 E(IMPR)=61.449 E(VDW )=545.288 E(ELEC)=-17804.206 | | E(HARM)=7.727 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=11.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15772.012 grad(E)=2.557 E(BOND)=369.173 E(ANGL)=219.222 | | E(DIHE)=867.160 E(IMPR)=61.330 E(VDW )=555.779 E(ELEC)=-17871.505 | | E(HARM)=13.079 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=11.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-15774.281 grad(E)=3.206 E(BOND)=380.786 E(ANGL)=220.112 | | E(DIHE)=866.961 E(IMPR)=61.351 E(VDW )=559.233 E(ELEC)=-17891.992 | | E(HARM)=15.090 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=11.939 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15818.674 grad(E)=2.511 E(BOND)=375.736 E(ANGL)=203.824 | | E(DIHE)=864.880 E(IMPR)=61.104 E(VDW )=573.674 E(ELEC)=-17937.810 | | E(HARM)=25.206 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=12.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15818.873 grad(E)=2.676 E(BOND)=377.362 E(ANGL)=203.338 | | E(DIHE)=864.736 E(IMPR)=61.103 E(VDW )=574.794 E(ELEC)=-17941.121 | | E(HARM)=26.065 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=12.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15851.557 grad(E)=2.393 E(BOND)=372.915 E(ANGL)=202.492 | | E(DIHE)=862.692 E(IMPR)=60.974 E(VDW )=584.379 E(ELEC)=-17985.091 | | E(HARM)=35.143 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=12.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15851.697 grad(E)=2.546 E(BOND)=374.126 E(ANGL)=202.849 | | E(DIHE)=862.558 E(IMPR)=60.975 E(VDW )=585.091 E(ELEC)=-17988.165 | | E(HARM)=35.847 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=12.800 | | 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 530480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-15877.360 grad(E)=2.769 E(BOND)=369.059 E(ANGL)=208.537 | | E(DIHE)=861.383 E(IMPR)=61.086 E(VDW )=593.450 E(ELEC)=-18031.137 | | E(HARM)=45.527 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=12.618 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-15877.720 grad(E)=2.479 E(BOND)=367.317 E(ANGL)=207.398 | | E(DIHE)=861.495 E(IMPR)=61.058 E(VDW )=592.527 E(ELEC)=-18026.601 | | E(HARM)=44.425 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=12.625 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-15907.776 grad(E)=1.932 E(BOND)=343.562 E(ANGL)=204.657 | | E(DIHE)=860.074 E(IMPR)=61.119 E(VDW )=598.483 E(ELEC)=-18043.224 | | E(HARM)=52.798 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=12.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15909.714 grad(E)=2.365 E(BOND)=341.064 E(ANGL)=205.545 | | E(DIHE)=859.660 E(IMPR)=61.212 E(VDW )=600.569 E(ELEC)=-18048.704 | | E(HARM)=55.801 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=11.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-15931.094 grad(E)=2.949 E(BOND)=343.225 E(ANGL)=215.721 | | E(DIHE)=857.733 E(IMPR)=61.511 E(VDW )=610.616 E(ELEC)=-18100.325 | | E(HARM)=66.404 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=11.105 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-15932.454 grad(E)=2.368 E(BOND)=338.887 E(ANGL)=212.498 | | E(DIHE)=858.099 E(IMPR)=61.412 E(VDW )=608.566 E(ELEC)=-18090.138 | | E(HARM)=64.181 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=11.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-15959.591 grad(E)=2.094 E(BOND)=344.592 E(ANGL)=216.127 | | E(DIHE)=856.836 E(IMPR)=61.672 E(VDW )=616.972 E(ELEC)=-18140.905 | | E(HARM)=72.455 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=10.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-15960.674 grad(E)=2.486 E(BOND)=350.054 E(ANGL)=217.997 | | E(DIHE)=856.534 E(IMPR)=61.777 E(VDW )=619.121 E(ELEC)=-18153.377 | | E(HARM)=74.648 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=10.785 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-15991.455 grad(E)=2.517 E(BOND)=361.309 E(ANGL)=216.496 | | E(DIHE)=854.387 E(IMPR)=62.589 E(VDW )=626.773 E(ELEC)=-18211.047 | | E(HARM)=85.386 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=10.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-15991.710 grad(E)=2.736 E(BOND)=364.358 E(ANGL)=216.983 | | E(DIHE)=854.178 E(IMPR)=62.689 E(VDW )=627.595 E(ELEC)=-18216.828 | | E(HARM)=86.551 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=10.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16023.824 grad(E)=2.524 E(BOND)=392.058 E(ANGL)=226.968 | | E(DIHE)=851.511 E(IMPR)=63.676 E(VDW )=633.905 E(ELEC)=-18304.047 | | E(HARM)=99.072 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=10.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16023.861 grad(E)=2.602 E(BOND)=393.790 E(ANGL)=227.541 | | E(DIHE)=851.421 E(IMPR)=63.716 E(VDW )=634.150 E(ELEC)=-18307.098 | | E(HARM)=99.545 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=10.931 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16054.342 grad(E)=2.446 E(BOND)=402.384 E(ANGL)=228.290 | | E(DIHE)=849.440 E(IMPR)=64.339 E(VDW )=639.722 E(ELEC)=-18363.119 | | E(HARM)=111.753 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=11.060 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16054.388 grad(E)=2.536 E(BOND)=403.618 E(ANGL)=228.515 | | E(DIHE)=849.364 E(IMPR)=64.371 E(VDW )=639.974 E(ELEC)=-18365.394 | | E(HARM)=112.285 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=11.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16084.944 grad(E)=2.544 E(BOND)=382.199 E(ANGL)=223.483 | | E(DIHE)=847.227 E(IMPR)=64.822 E(VDW )=646.545 E(ELEC)=-18388.017 | | E(HARM)=125.021 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=11.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16085.063 grad(E)=2.699 E(BOND)=382.172 E(ANGL)=223.499 | | E(DIHE)=847.089 E(IMPR)=64.865 E(VDW )=647.034 E(ELEC)=-18389.536 | | E(HARM)=125.938 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=11.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16112.787 grad(E)=2.391 E(BOND)=361.136 E(ANGL)=233.374 | | E(DIHE)=844.712 E(IMPR)=66.127 E(VDW )=654.709 E(ELEC)=-18429.257 | | E(HARM)=141.168 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=12.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-16113.083 grad(E)=2.172 E(BOND)=361.083 E(ANGL)=231.881 | | E(DIHE)=844.927 E(IMPR)=65.991 E(VDW )=653.918 E(ELEC)=-18425.550 | | E(HARM)=139.655 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=12.334 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16131.994 grad(E)=1.901 E(BOND)=351.341 E(ANGL)=232.552 | | E(DIHE)=843.934 E(IMPR)=66.557 E(VDW )=657.573 E(ELEC)=-18446.576 | | E(HARM)=148.120 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=12.747 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16132.215 grad(E)=2.082 E(BOND)=351.676 E(ANGL)=232.988 | | E(DIHE)=843.818 E(IMPR)=66.636 E(VDW )=658.057 E(ELEC)=-18449.114 | | E(HARM)=149.191 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=12.806 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16150.686 grad(E)=1.995 E(BOND)=351.209 E(ANGL)=228.578 | | E(DIHE)=842.658 E(IMPR)=67.563 E(VDW )=658.973 E(ELEC)=-18471.664 | | E(HARM)=157.438 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=13.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16150.737 grad(E)=2.090 E(BOND)=351.900 E(ANGL)=228.517 | | E(DIHE)=842.596 E(IMPR)=67.621 E(VDW )=659.043 E(ELEC)=-18472.919 | | E(HARM)=157.919 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=13.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16168.266 grad(E)=2.065 E(BOND)=372.721 E(ANGL)=235.320 | | E(DIHE)=841.363 E(IMPR)=69.267 E(VDW )=658.662 E(ELEC)=-18527.316 | | E(HARM)=166.387 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=13.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5500 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5500 atoms have been selected out of 5500 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2159 atoms have been selected out of 5500 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.34464 15.03294 -8.35902 velocity [A/ps] : 0.00436 -0.01152 -0.00100 ang. mom. [amu A/ps] : 42230.57596 17539.77205 72424.49112 kin. ener. [Kcal/mol] : 0.05017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.34464 15.03294 -8.35902 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)=-14729.832 E(kin)=1604.821 temperature=97.889 | | Etotal =-16334.653 grad(E)=2.185 E(BOND)=372.721 E(ANGL)=235.320 | | E(DIHE)=841.363 E(IMPR)=69.267 E(VDW )=658.662 E(ELEC)=-18527.316 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=13.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13241.632 E(kin)=1473.956 temperature=89.906 | | Etotal =-14715.588 grad(E)=15.858 E(BOND)=841.153 E(ANGL)=594.983 | | E(DIHE)=832.202 E(IMPR)=87.699 E(VDW )=639.873 E(ELEC)=-18270.935 | | E(HARM)=536.496 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=19.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13785.034 E(kin)=1399.950 temperature=85.392 | | Etotal =-15184.984 grad(E)=13.333 E(BOND)=673.334 E(ANGL)=480.563 | | E(DIHE)=839.062 E(IMPR)=77.767 E(VDW )=693.401 E(ELEC)=-18384.192 | | E(HARM)=413.720 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=17.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=472.216 E(kin)=167.439 temperature=10.213 | | Etotal =377.297 grad(E)=2.283 E(BOND)=85.482 E(ANGL)=77.210 | | E(DIHE)=3.706 E(IMPR)=4.552 E(VDW )=36.117 E(ELEC)=104.855 | | E(HARM)=185.741 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13425.498 E(kin)=1633.479 temperature=99.637 | | Etotal =-15058.978 grad(E)=15.345 E(BOND)=677.035 E(ANGL)=605.830 | | E(DIHE)=827.302 E(IMPR)=87.915 E(VDW )=740.038 E(ELEC)=-18531.198 | | E(HARM)=510.121 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=20.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13307.352 E(kin)=1675.810 temperature=102.219 | | Etotal =-14983.163 grad(E)=14.516 E(BOND)=714.945 E(ANGL)=558.508 | | E(DIHE)=827.774 E(IMPR)=89.948 E(VDW )=680.843 E(ELEC)=-18433.703 | | E(HARM)=554.806 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=19.796 | | 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)=64.233 E(kin)=107.710 temperature=6.570 | | Etotal =124.557 grad(E)=1.443 E(BOND)=75.806 E(ANGL)=57.349 | | E(DIHE)=2.124 E(IMPR)=2.272 E(VDW )=25.580 E(ELEC)=81.648 | | E(HARM)=29.831 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13546.193 E(kin)=1537.880 temperature=93.806 | | Etotal =-15084.073 grad(E)=13.925 E(BOND)=694.139 E(ANGL)=519.535 | | E(DIHE)=833.418 E(IMPR)=83.857 E(VDW )=687.122 E(ELEC)=-18408.947 | | E(HARM)=484.263 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=18.519 | | E(COUP)=0.000 E(CARB)=0.000 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)=413.040 E(kin)=197.087 temperature=12.022 | | Etotal =298.524 grad(E)=1.999 E(BOND)=83.425 E(ANGL)=78.384 | | E(DIHE)=6.401 E(IMPR)=7.073 E(VDW )=31.919 E(ELEC)=97.177 | | E(HARM)=150.569 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=2.419 | | 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 531075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13427.439 E(kin)=1716.079 temperature=104.675 | | Etotal =-15143.518 grad(E)=13.387 E(BOND)=668.283 E(ANGL)=498.247 | | E(DIHE)=830.456 E(IMPR)=86.879 E(VDW )=641.013 E(ELEC)=-18410.032 | | E(HARM)=516.659 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=21.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13419.815 E(kin)=1642.119 temperature=100.164 | | Etotal =-15061.934 grad(E)=14.176 E(BOND)=701.923 E(ANGL)=541.898 | | E(DIHE)=827.038 E(IMPR)=85.689 E(VDW )=708.451 E(ELEC)=-18457.568 | | E(HARM)=507.195 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=19.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.949 E(kin)=89.959 temperature=5.487 | | Etotal =86.532 grad(E)=1.230 E(BOND)=66.565 E(ANGL)=38.615 | | E(DIHE)=2.523 E(IMPR)=2.648 E(VDW )=36.815 E(ELEC)=34.535 | | E(HARM)=6.277 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13504.067 E(kin)=1572.626 temperature=95.925 | | Etotal =-15076.694 grad(E)=14.009 E(BOND)=696.734 E(ANGL)=526.990 | | E(DIHE)=831.291 E(IMPR)=84.468 E(VDW )=694.232 E(ELEC)=-18425.154 | | E(HARM)=491.907 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=18.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=342.562 E(kin)=176.090 temperature=10.741 | | Etotal =249.030 grad(E)=1.784 E(BOND)=78.296 E(ANGL)=68.587 | | E(DIHE)=6.204 E(IMPR)=6.036 E(VDW )=35.101 E(ELEC)=84.961 | | E(HARM)=123.467 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.351 | | 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 531760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13532.639 E(kin)=1575.076 temperature=96.074 | | Etotal =-15107.715 grad(E)=14.372 E(BOND)=726.101 E(ANGL)=515.967 | | E(DIHE)=844.252 E(IMPR)=78.196 E(VDW )=702.282 E(ELEC)=-18485.531 | | E(HARM)=488.350 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=19.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13490.717 E(kin)=1654.936 temperature=100.946 | | Etotal =-15145.654 grad(E)=14.076 E(BOND)=685.767 E(ANGL)=517.044 | | E(DIHE)=838.041 E(IMPR)=86.461 E(VDW )=676.728 E(ELEC)=-18463.081 | | E(HARM)=490.277 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=19.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.350 E(kin)=63.622 temperature=3.881 | | Etotal =61.489 grad(E)=0.660 E(BOND)=52.390 E(ANGL)=24.921 | | E(DIHE)=4.704 E(IMPR)=3.611 E(VDW )=21.132 E(ELEC)=30.504 | | E(HARM)=11.352 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13500.730 E(kin)=1593.204 temperature=97.180 | | Etotal =-15093.934 grad(E)=14.025 E(BOND)=693.992 E(ANGL)=524.503 | | E(DIHE)=832.979 E(IMPR)=84.966 E(VDW )=689.856 E(ELEC)=-18434.636 | | E(HARM)=491.500 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=18.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=297.016 E(kin)=159.806 temperature=9.748 | | Etotal =219.884 grad(E)=1.580 E(BOND)=72.845 E(ANGL)=60.844 | | E(DIHE)=6.553 E(IMPR)=5.598 E(VDW )=33.063 E(ELEC)=76.917 | | E(HARM)=107.078 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=2.308 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.34584 15.03365 -8.36034 velocity [A/ps] : 0.01151 -0.00383 0.02097 ang. mom. [amu A/ps] : 31641.32968 -45578.57791-153590.90946 kin. ener. [Kcal/mol] : 0.19293 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: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2159 atoms have been selected out of 5500 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.34584 15.03365 -8.36034 velocity [A/ps] : 0.03224 0.01152 -0.01133 ang. mom. [amu A/ps] : 101714.54882 44445.49516 -95323.91130 kin. ener. [Kcal/mol] : 0.42747 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.34584 15.03365 -8.36034 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)=-12308.133 E(kin)=3287.931 temperature=200.553 | | Etotal =-15596.065 grad(E)=14.109 E(BOND)=726.101 E(ANGL)=515.967 | | E(DIHE)=844.252 E(IMPR)=78.196 E(VDW )=702.282 E(ELEC)=-18485.531 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=19.182 | | 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 532027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10145.058 E(kin)=3118.616 temperature=190.225 | | Etotal =-13263.674 grad(E)=23.479 E(BOND)=1380.435 E(ANGL)=974.975 | | E(DIHE)=834.685 E(IMPR)=102.619 E(VDW )=646.125 E(ELEC)=-18217.140 | | E(HARM)=984.068 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=25.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10987.269 E(kin)=2926.883 temperature=178.530 | | Etotal =-13914.153 grad(E)=21.226 E(BOND)=1169.926 E(ANGL)=840.388 | | E(DIHE)=838.678 E(IMPR)=91.205 E(VDW )=751.017 E(ELEC)=-18404.933 | | E(HARM)=771.121 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=23.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=696.665 E(kin)=207.166 temperature=12.636 | | Etotal =576.916 grad(E)=1.921 E(BOND)=118.874 E(ANGL)=106.078 | | E(DIHE)=5.042 E(IMPR)=6.870 E(VDW )=57.723 E(ELEC)=111.085 | | E(HARM)=338.254 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10206.793 E(kin)=3264.467 temperature=199.122 | | Etotal =-13471.260 grad(E)=23.673 E(BOND)=1255.422 E(ANGL)=982.219 | | E(DIHE)=832.247 E(IMPR)=104.984 E(VDW )=790.627 E(ELEC)=-18333.004 | | E(HARM)=864.431 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=23.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10148.777 E(kin)=3294.274 temperature=200.940 | | Etotal =-13443.051 grad(E)=22.754 E(BOND)=1270.407 E(ANGL)=947.927 | | E(DIHE)=830.023 E(IMPR)=106.724 E(VDW )=702.446 E(ELEC)=-18265.330 | | E(HARM)=933.714 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=25.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.619 E(kin)=104.889 temperature=6.398 | | Etotal =105.584 grad(E)=0.991 E(BOND)=73.477 E(ANGL)=60.668 | | E(DIHE)=2.473 E(IMPR)=3.770 E(VDW )=47.084 E(ELEC)=61.619 | | E(HARM)=31.149 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10568.023 E(kin)=3110.578 temperature=189.735 | | Etotal =-13678.602 grad(E)=21.990 E(BOND)=1220.166 E(ANGL)=894.157 | | E(DIHE)=834.351 E(IMPR)=98.964 E(VDW )=726.731 E(ELEC)=-18335.132 | | E(HARM)=852.418 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=24.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=647.066 E(kin)=246.381 temperature=15.028 | | Etotal =476.943 grad(E)=1.708 E(BOND)=110.855 E(ANGL)=101.773 | | E(DIHE)=5.873 E(IMPR)=9.535 E(VDW )=58.002 E(ELEC)=113.757 | | E(HARM)=253.579 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10166.098 E(kin)=3317.673 temperature=202.367 | | Etotal =-13483.771 grad(E)=22.273 E(BOND)=1236.734 E(ANGL)=946.332 | | E(DIHE)=841.587 E(IMPR)=96.898 E(VDW )=713.219 E(ELEC)=-18259.445 | | E(HARM)=907.377 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=25.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10191.224 E(kin)=3272.058 temperature=199.585 | | Etotal =-13463.282 grad(E)=22.635 E(BOND)=1260.848 E(ANGL)=938.225 | | E(DIHE)=835.868 E(IMPR)=98.089 E(VDW )=753.244 E(ELEC)=-18263.447 | | E(HARM)=880.582 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=25.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.770 E(kin)=92.542 temperature=5.645 | | Etotal =91.588 grad(E)=0.940 E(BOND)=68.530 E(ANGL)=50.756 | | E(DIHE)=3.511 E(IMPR)=2.112 E(VDW )=25.658 E(ELEC)=39.955 | | E(HARM)=25.420 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=2.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10442.424 E(kin)=3164.405 temperature=193.018 | | Etotal =-13606.828 grad(E)=22.205 E(BOND)=1233.727 E(ANGL)=908.846 | | E(DIHE)=834.856 E(IMPR)=98.673 E(VDW )=735.569 E(ELEC)=-18311.237 | | E(HARM)=861.806 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=24.780 | | 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 150 steps ----------------------- | E(kin)+E(total)=557.492 E(kin)=221.626 temperature=13.518 | | Etotal =405.892 grad(E)=1.527 E(BOND)=100.627 E(ANGL)=90.529 | | E(DIHE)=5.255 E(IMPR)=7.891 E(VDW )=51.171 E(ELEC)=101.495 | | E(HARM)=207.990 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=3.711 | | 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 531957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10267.065 E(kin)=3380.670 temperature=206.210 | | Etotal =-13647.735 grad(E)=21.690 E(BOND)=1223.592 E(ANGL)=889.712 | | E(DIHE)=849.751 E(IMPR)=102.503 E(VDW )=748.560 E(ELEC)=-18313.726 | | E(HARM)=824.301 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=19.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10233.540 E(kin)=3297.754 temperature=201.152 | | Etotal =-13531.295 grad(E)=22.576 E(BOND)=1251.234 E(ANGL)=926.994 | | E(DIHE)=849.115 E(IMPR)=98.985 E(VDW )=709.564 E(ELEC)=-18278.171 | | E(HARM)=878.615 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=24.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.715 E(kin)=66.311 temperature=4.045 | | Etotal =64.562 grad(E)=0.542 E(BOND)=54.121 E(ANGL)=33.273 | | E(DIHE)=3.593 E(IMPR)=2.672 E(VDW )=31.561 E(ELEC)=35.017 | | E(HARM)=19.864 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10390.203 E(kin)=3197.742 temperature=195.052 | | Etotal =-13587.945 grad(E)=22.298 E(BOND)=1238.104 E(ANGL)=913.383 | | E(DIHE)=838.421 E(IMPR)=98.751 E(VDW )=729.068 E(ELEC)=-18302.971 | | E(HARM)=866.008 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=24.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=491.411 E(kin)=203.155 temperature=12.392 | | Etotal =354.504 grad(E)=1.360 E(BOND)=91.565 E(ANGL)=80.530 | | E(DIHE)=7.878 E(IMPR)=6.964 E(VDW )=48.370 E(ELEC)=90.760 | | E(HARM)=180.545 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33696 15.03300 -8.35970 velocity [A/ps] : 0.02600 0.00357 0.06608 ang. mom. [amu A/ps] : -32096.69423 53287.74094 28694.78682 kin. ener. [Kcal/mol] : 1.66115 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: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2159 atoms have been selected out of 5500 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33696 15.03300 -8.35970 velocity [A/ps] : 0.00833 -0.02590 0.03538 ang. mom. [amu A/ps] :-201356.02069 157678.60516 -3501.68454 kin. ener. [Kcal/mol] : 0.65454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33696 15.03300 -8.35970 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)=-9516.834 E(kin)=4955.202 temperature=302.251 | | Etotal =-14472.037 grad(E)=21.323 E(BOND)=1223.592 E(ANGL)=889.712 | | E(DIHE)=849.751 E(IMPR)=102.503 E(VDW )=748.560 E(ELEC)=-18313.726 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=19.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6761.820 E(kin)=4771.187 temperature=291.027 | | Etotal =-11533.007 grad(E)=29.480 E(BOND)=1938.684 E(ANGL)=1397.415 | | E(DIHE)=842.401 E(IMPR)=120.536 E(VDW )=649.452 E(ELEC)=-17886.702 | | E(HARM)=1368.388 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=26.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7893.523 E(kin)=4467.505 temperature=272.503 | | Etotal =-12361.028 grad(E)=27.366 E(BOND)=1695.099 E(ANGL)=1249.522 | | E(DIHE)=846.047 E(IMPR)=113.718 E(VDW )=744.407 E(ELEC)=-18107.722 | | E(HARM)=1061.475 E(CDIH)=10.722 E(NCS )=0.000 E(NOE )=25.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=894.833 E(kin)=231.280 temperature=14.107 | | Etotal =766.139 grad(E)=1.734 E(BOND)=142.573 E(ANGL)=130.226 | | E(DIHE)=3.431 E(IMPR)=7.571 E(VDW )=82.198 E(ELEC)=162.344 | | E(HARM)=463.562 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=2.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6832.947 E(kin)=4865.534 temperature=296.782 | | Etotal =-11698.482 grad(E)=30.210 E(BOND)=1864.721 E(ANGL)=1440.566 | | E(DIHE)=836.557 E(IMPR)=117.975 E(VDW )=868.717 E(ELEC)=-18108.676 | | E(HARM)=1239.635 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=33.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6772.828 E(kin)=4934.892 temperature=301.012 | | Etotal =-11707.720 grad(E)=29.084 E(BOND)=1861.624 E(ANGL)=1368.654 | | E(DIHE)=836.642 E(IMPR)=121.453 E(VDW )=757.012 E(ELEC)=-17963.371 | | E(HARM)=1265.348 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=34.482 | | 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)=26.414 E(kin)=105.872 temperature=6.458 | | Etotal =109.255 grad(E)=0.926 E(BOND)=82.235 E(ANGL)=71.103 | | E(DIHE)=2.686 E(IMPR)=3.025 E(VDW )=68.644 E(ELEC)=101.338 | | E(HARM)=23.149 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7333.175 E(kin)=4701.199 temperature=286.758 | | Etotal =-12034.374 grad(E)=28.225 E(BOND)=1778.361 E(ANGL)=1309.088 | | E(DIHE)=841.344 E(IMPR)=117.585 E(VDW )=750.709 E(ELEC)=-18035.547 | | E(HARM)=1163.412 E(CDIH)=10.580 E(NCS )=0.000 E(NOE )=30.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=845.400 E(kin)=294.894 temperature=17.988 | | Etotal =637.304 grad(E)=1.634 E(BOND)=143.100 E(ANGL)=120.645 | | E(DIHE)=5.622 E(IMPR)=6.942 E(VDW )=75.987 E(ELEC)=153.368 | | E(HARM)=343.662 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6852.990 E(kin)=4875.985 temperature=297.419 | | Etotal =-11728.975 grad(E)=29.058 E(BOND)=1815.462 E(ANGL)=1325.374 | | E(DIHE)=841.521 E(IMPR)=108.723 E(VDW )=765.552 E(ELEC)=-17903.871 | | E(HARM)=1277.202 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=34.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6882.308 E(kin)=4920.063 temperature=300.108 | | Etotal =-11802.371 grad(E)=28.872 E(BOND)=1837.443 E(ANGL)=1341.718 | | E(DIHE)=836.462 E(IMPR)=112.211 E(VDW )=760.560 E(ELEC)=-17974.682 | | E(HARM)=1242.583 E(CDIH)=8.409 E(NCS )=0.000 E(NOE )=32.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.500 E(kin)=87.769 temperature=5.354 | | Etotal =87.799 grad(E)=0.693 E(BOND)=69.235 E(ANGL)=57.750 | | E(DIHE)=2.044 E(IMPR)=2.547 E(VDW )=49.168 E(ELEC)=63.631 | | E(HARM)=21.158 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=3.869 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7182.886 E(kin)=4774.154 temperature=291.208 | | Etotal =-11957.040 grad(E)=28.440 E(BOND)=1798.055 E(ANGL)=1319.965 | | E(DIHE)=839.717 E(IMPR)=115.794 E(VDW )=753.993 E(ELEC)=-18015.258 | | E(HARM)=1189.802 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=722.386 E(kin)=266.810 temperature=16.275 | | Etotal =534.136 grad(E)=1.426 E(BOND)=126.591 E(ANGL)=105.128 | | E(DIHE)=5.269 E(IMPR)=6.381 E(VDW )=68.387 E(ELEC)=133.619 | | E(HARM)=283.334 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6942.515 E(kin)=5052.166 temperature=308.166 | | Etotal =-11994.681 grad(E)=27.867 E(BOND)=1786.400 E(ANGL)=1237.334 | | E(DIHE)=845.040 E(IMPR)=105.295 E(VDW )=799.321 E(ELEC)=-17987.874 | | E(HARM)=1177.723 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=29.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6889.233 E(kin)=4937.024 temperature=301.142 | | Etotal =-11826.257 grad(E)=28.837 E(BOND)=1834.313 E(ANGL)=1337.024 | | E(DIHE)=841.970 E(IMPR)=112.496 E(VDW )=758.816 E(ELEC)=-17972.566 | | E(HARM)=1223.984 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=27.565 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.043 E(kin)=63.208 temperature=3.855 | | Etotal =70.408 grad(E)=0.587 E(BOND)=58.851 E(ANGL)=46.430 | | E(DIHE)=2.968 E(IMPR)=4.720 E(VDW )=19.493 E(ELEC)=41.928 | | E(HARM)=25.986 E(CDIH)=2.170 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7109.473 E(kin)=4814.871 temperature=293.691 | | Etotal =-11924.344 grad(E)=28.540 E(BOND)=1807.120 E(ANGL)=1324.230 | | E(DIHE)=840.280 E(IMPR)=114.969 E(VDW )=755.199 E(ELEC)=-18004.585 | | E(HARM)=1198.348 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=30.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=638.550 E(kin)=243.646 temperature=14.862 | | Etotal =467.357 grad(E)=1.281 E(BOND)=114.592 E(ANGL)=94.246 | | E(DIHE)=4.897 E(IMPR)=6.176 E(VDW )=60.057 E(ELEC)=119.045 | | E(HARM)=246.163 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.34285 15.04061 -8.36213 velocity [A/ps] : 0.03930 0.01261 -0.01251 ang. mom. [amu A/ps] : 265815.94113 -20215.59724 65217.50530 kin. ener. [Kcal/mol] : 0.61135 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: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2159 atoms have been selected out of 5500 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.34285 15.04061 -8.36213 velocity [A/ps] : -0.00227 0.01733 -0.00121 ang. mom. [amu A/ps] : 17716.13473 127839.38257 -75462.87889 kin. ener. [Kcal/mol] : 0.10083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.34285 15.04061 -8.36213 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)=-6677.659 E(kin)=6494.745 temperature=396.158 | | Etotal =-13172.404 grad(E)=27.415 E(BOND)=1786.400 E(ANGL)=1237.334 | | E(DIHE)=845.040 E(IMPR)=105.295 E(VDW )=799.321 E(ELEC)=-17987.874 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=29.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3442.672 E(kin)=6416.857 temperature=391.407 | | Etotal =-9859.529 grad(E)=34.083 E(BOND)=2445.454 E(ANGL)=1748.275 | | E(DIHE)=843.218 E(IMPR)=143.045 E(VDW )=612.109 E(ELEC)=-17507.377 | | E(HARM)=1797.720 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=45.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4822.173 E(kin)=6027.974 temperature=367.687 | | Etotal =-10850.147 grad(E)=32.007 E(BOND)=2210.846 E(ANGL)=1585.765 | | E(DIHE)=843.683 E(IMPR)=121.859 E(VDW )=794.848 E(ELEC)=-17837.758 | | E(HARM)=1382.154 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=35.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1078.461 E(kin)=247.692 temperature=15.108 | | Etotal =953.527 grad(E)=1.532 E(BOND)=161.036 E(ANGL)=119.179 | | E(DIHE)=4.084 E(IMPR)=10.680 E(VDW )=103.968 E(ELEC)=209.520 | | E(HARM)=610.010 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3558.749 E(kin)=6503.660 temperature=396.702 | | Etotal =-10062.410 grad(E)=34.237 E(BOND)=2398.011 E(ANGL)=1803.191 | | E(DIHE)=853.533 E(IMPR)=135.252 E(VDW )=829.675 E(ELEC)=-17754.820 | | E(HARM)=1620.541 E(CDIH)=11.220 E(NCS )=0.000 E(NOE )=40.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3491.533 E(kin)=6580.111 temperature=401.365 | | Etotal =-10071.645 grad(E)=33.746 E(BOND)=2404.126 E(ANGL)=1748.018 | | E(DIHE)=844.300 E(IMPR)=135.715 E(VDW )=715.843 E(ELEC)=-17623.266 | | E(HARM)=1649.367 E(CDIH)=14.224 E(NCS )=0.000 E(NOE )=40.029 | | 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)=53.598 E(kin)=71.814 temperature=4.380 | | Etotal =87.562 grad(E)=0.535 E(BOND)=59.208 E(ANGL)=53.703 | | E(DIHE)=2.932 E(IMPR)=5.497 E(VDW )=63.733 E(ELEC)=73.234 | | E(HARM)=44.085 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4156.853 E(kin)=6304.042 temperature=384.526 | | Etotal =-10460.896 grad(E)=32.877 E(BOND)=2307.486 E(ANGL)=1666.891 | | E(DIHE)=843.992 E(IMPR)=128.787 E(VDW )=755.345 E(ELEC)=-17730.512 | | E(HARM)=1515.760 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=37.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1012.732 E(kin)=330.860 temperature=20.181 | | Etotal =780.997 grad(E)=1.440 E(BOND)=155.108 E(ANGL)=122.985 | | E(DIHE)=3.568 E(IMPR)=10.960 E(VDW )=94.848 E(ELEC)=190.086 | | E(HARM)=452.635 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=5.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 532887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3577.180 E(kin)=6558.784 temperature=400.064 | | Etotal =-10135.964 grad(E)=33.485 E(BOND)=2341.310 E(ANGL)=1763.526 | | E(DIHE)=850.763 E(IMPR)=130.260 E(VDW )=693.088 E(ELEC)=-17589.261 | | E(HARM)=1634.322 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=32.601 | | 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)=-3573.794 E(kin)=6560.984 temperature=400.198 | | Etotal =-10134.778 grad(E)=33.543 E(BOND)=2383.182 E(ANGL)=1735.191 | | E(DIHE)=848.271 E(IMPR)=126.071 E(VDW )=817.989 E(ELEC)=-17682.172 | | E(HARM)=1583.136 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=40.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.463 E(kin)=54.322 temperature=3.313 | | Etotal =54.841 grad(E)=0.438 E(BOND)=54.122 E(ANGL)=44.764 | | E(DIHE)=4.124 E(IMPR)=4.228 E(VDW )=56.874 E(ELEC)=54.215 | | E(HARM)=26.044 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=3.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3962.500 E(kin)=6389.690 temperature=389.750 | | Etotal =-10352.190 grad(E)=33.099 E(BOND)=2332.718 E(ANGL)=1689.658 | | E(DIHE)=845.418 E(IMPR)=127.882 E(VDW )=776.226 E(ELEC)=-17714.399 | | E(HARM)=1538.219 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=38.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=871.411 E(kin)=297.714 temperature=18.160 | | Etotal =656.715 grad(E)=1.243 E(BOND)=135.236 E(ANGL)=108.573 | | E(DIHE)=4.269 E(IMPR)=9.364 E(VDW )=89.150 E(ELEC)=159.961 | | E(HARM)=371.242 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3649.867 E(kin)=6681.680 temperature=407.561 | | Etotal =-10331.547 grad(E)=32.770 E(BOND)=2319.233 E(ANGL)=1660.862 | | E(DIHE)=868.369 E(IMPR)=127.907 E(VDW )=779.172 E(ELEC)=-17647.206 | | E(HARM)=1506.488 E(CDIH)=16.293 E(NCS )=0.000 E(NOE )=37.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3568.175 E(kin)=6571.473 temperature=400.838 | | Etotal =-10139.649 grad(E)=33.587 E(BOND)=2382.118 E(ANGL)=1732.063 | | E(DIHE)=862.852 E(IMPR)=131.755 E(VDW )=744.612 E(ELEC)=-17640.930 | | E(HARM)=1596.505 E(CDIH)=14.290 E(NCS )=0.000 E(NOE )=37.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.554 E(kin)=55.936 temperature=3.412 | | Etotal =75.986 grad(E)=0.383 E(BOND)=53.720 E(ANGL)=50.948 | | E(DIHE)=6.040 E(IMPR)=1.371 E(VDW )=46.882 E(ELEC)=48.336 | | E(HARM)=59.823 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=6.145 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3863.919 E(kin)=6435.136 temperature=392.522 | | Etotal =-10299.055 grad(E)=33.221 E(BOND)=2345.068 E(ANGL)=1700.259 | | E(DIHE)=849.777 E(IMPR)=128.850 E(VDW )=768.323 E(ELEC)=-17696.031 | | E(HARM)=1552.790 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=38.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=773.992 E(kin)=271.023 temperature=16.531 | | Etotal =577.381 grad(E)=1.113 E(BOND)=122.047 E(ANGL)=99.132 | | E(DIHE)=8.932 E(IMPR)=8.310 E(VDW )=81.839 E(ELEC)=144.176 | | E(HARM)=323.878 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.34061 15.03687 -8.35732 velocity [A/ps] : -0.02817 -0.01935 -0.01471 ang. mom. [amu A/ps] : 101084.32536 -95064.47667 233371.65747 kin. ener. [Kcal/mol] : 0.45492 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: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2159 atoms have been selected out of 5500 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.34061 15.03687 -8.35732 velocity [A/ps] : 0.01031 -0.07670 -0.01717 ang. mom. [amu A/ps] :-207273.01265 80838.38789 -59462.00044 kin. ener. [Kcal/mol] : 2.06529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.34061 15.03687 -8.35732 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)=-3722.278 E(kin)=8115.756 temperature=495.034 | | Etotal =-11838.035 grad(E)=32.234 E(BOND)=2319.233 E(ANGL)=1660.862 | | E(DIHE)=868.369 E(IMPR)=127.907 E(VDW )=779.172 E(ELEC)=-17647.206 | | E(HARM)=0.000 E(CDIH)=16.293 E(NCS )=0.000 E(NOE )=37.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-44.559 E(kin)=8031.640 temperature=489.904 | | Etotal =-8076.199 grad(E)=38.426 E(BOND)=2995.000 E(ANGL)=2236.919 | | E(DIHE)=845.757 E(IMPR)=150.985 E(VDW )=539.788 E(ELEC)=-17029.241 | | E(HARM)=2128.273 E(CDIH)=11.354 E(NCS )=0.000 E(NOE )=44.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1639.734 E(kin)=7593.536 temperature=463.181 | | Etotal =-9233.270 grad(E)=36.482 E(BOND)=2743.039 E(ANGL)=2005.694 | | E(DIHE)=860.698 E(IMPR)=139.318 E(VDW )=728.501 E(ELEC)=-17364.334 | | E(HARM)=1596.544 E(CDIH)=17.215 E(NCS )=0.000 E(NOE )=40.054 | | 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)=1239.007 E(kin)=283.277 temperature=17.279 | | Etotal =1113.712 grad(E)=1.553 E(BOND)=186.000 E(ANGL)=151.460 | | E(DIHE)=7.945 E(IMPR)=8.913 E(VDW )=102.193 E(ELEC)=216.503 | | E(HARM)=711.298 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=8.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-112.248 E(kin)=8242.300 temperature=502.753 | | Etotal =-8354.547 grad(E)=38.623 E(BOND)=3016.631 E(ANGL)=2193.658 | | E(DIHE)=847.202 E(IMPR)=139.860 E(VDW )=766.966 E(ELEC)=-17370.980 | | E(HARM)=1972.216 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=60.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-46.716 E(kin)=8214.602 temperature=501.064 | | Etotal =-8261.318 grad(E)=38.356 E(BOND)=3004.425 E(ANGL)=2186.937 | | E(DIHE)=841.976 E(IMPR)=145.772 E(VDW )=696.083 E(ELEC)=-17181.970 | | E(HARM)=1981.791 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=47.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.629 E(kin)=80.364 temperature=4.902 | | Etotal =95.416 grad(E)=0.339 E(BOND)=92.577 E(ANGL)=51.692 | | E(DIHE)=2.570 E(IMPR)=2.483 E(VDW )=81.082 E(ELEC)=98.217 | | E(HARM)=61.168 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=10.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-843.225 E(kin)=7904.069 temperature=482.122 | | Etotal =-8747.294 grad(E)=37.419 E(BOND)=2873.732 E(ANGL)=2096.316 | | E(DIHE)=851.337 E(IMPR)=142.545 E(VDW )=712.292 E(ELEC)=-17273.152 | | E(HARM)=1789.168 E(CDIH)=16.592 E(NCS )=0.000 E(NOE )=43.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1184.644 E(kin)=373.875 temperature=22.805 | | Etotal =927.848 grad(E)=1.464 E(BOND)=196.631 E(ANGL)=144.977 | | E(DIHE)=11.068 E(IMPR)=7.295 E(VDW )=93.657 E(ELEC)=191.244 | | E(HARM)=540.321 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=10.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-71.197 E(kin)=8141.543 temperature=496.607 | | Etotal =-8212.740 grad(E)=38.592 E(BOND)=3040.076 E(ANGL)=2169.365 | | E(DIHE)=850.058 E(IMPR)=139.820 E(VDW )=779.814 E(ELEC)=-17157.209 | | E(HARM)=1897.987 E(CDIH)=22.188 E(NCS )=0.000 E(NOE )=45.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-141.779 E(kin)=8187.713 temperature=499.424 | | Etotal =-8329.491 grad(E)=38.210 E(BOND)=2966.862 E(ANGL)=2170.827 | | E(DIHE)=844.516 E(IMPR)=146.409 E(VDW )=746.565 E(ELEC)=-17216.758 | | E(HARM)=1948.673 E(CDIH)=17.340 E(NCS )=0.000 E(NOE )=46.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.308 E(kin)=80.959 temperature=4.938 | | Etotal =88.335 grad(E)=0.435 E(BOND)=63.527 E(ANGL)=49.880 | | E(DIHE)=6.749 E(IMPR)=5.444 E(VDW )=22.855 E(ELEC)=46.936 | | E(HARM)=16.725 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=7.701 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-609.410 E(kin)=7998.617 temperature=487.889 | | Etotal =-8608.026 grad(E)=37.683 E(BOND)=2904.775 E(ANGL)=2121.153 | | E(DIHE)=849.063 E(IMPR)=143.833 E(VDW )=723.716 E(ELEC)=-17254.354 | | E(HARM)=1842.336 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=44.610 | | 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 150 steps ----------------------- | E(kin)+E(total)=1022.366 E(kin)=336.529 temperature=20.527 | | Etotal =784.427 grad(E)=1.277 E(BOND)=170.436 E(ANGL)=126.788 | | E(DIHE)=10.353 E(IMPR)=6.977 E(VDW )=79.265 E(ELEC)=160.698 | | E(HARM)=447.636 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=9.639 | | 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 532646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-283.898 E(kin)=8293.226 temperature=505.860 | | Etotal =-8577.125 grad(E)=37.923 E(BOND)=2918.777 E(ANGL)=2082.838 | | E(DIHE)=859.577 E(IMPR)=143.233 E(VDW )=711.403 E(ELEC)=-17145.633 | | E(HARM)=1796.204 E(CDIH)=24.566 E(NCS )=0.000 E(NOE )=31.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-159.319 E(kin)=8235.056 temperature=502.311 | | Etotal =-8394.375 grad(E)=38.223 E(BOND)=2976.263 E(ANGL)=2136.150 | | E(DIHE)=852.144 E(IMPR)=140.544 E(VDW )=733.904 E(ELEC)=-17200.673 | | E(HARM)=1909.104 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=43.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.495 E(kin)=65.253 temperature=3.980 | | Etotal =99.625 grad(E)=0.361 E(BOND)=79.375 E(ANGL)=46.525 | | E(DIHE)=5.769 E(IMPR)=4.596 E(VDW )=33.929 E(ELEC)=50.508 | | E(HARM)=59.428 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=4.003 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-496.887 E(kin)=8057.726 temperature=491.495 | | Etotal =-8554.613 grad(E)=37.818 E(BOND)=2922.647 E(ANGL)=2124.902 | | E(DIHE)=849.833 E(IMPR)=143.011 E(VDW )=726.263 E(ELEC)=-17240.934 | | E(HARM)=1859.028 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=44.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=907.277 E(kin)=310.621 temperature=18.947 | | Etotal =687.412 grad(E)=1.145 E(BOND)=155.948 E(ANGL)=112.427 | | E(DIHE)=9.513 E(IMPR)=6.619 E(VDW )=70.848 E(ELEC)=143.339 | | E(HARM)=389.875 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=8.605 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.03265 0.04731 0.03046 ang. mom. [amu A/ps] : 404905.42701 326401.22760 281529.28272 kin. ener. [Kcal/mol] : 1.39068 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: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5500 SELRPN: 0 atoms have been selected out of 5500 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.02997 -0.00415 -0.00508 ang. mom. [amu A/ps] : 58223.92109 24955.43924-100618.04417 kin. ener. [Kcal/mol] : 0.30941 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 14588 exclusions, 5050 interactions(1-4) and 9538 GB exclusions NBONDS: found 532588 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)=-323.794 E(kin)=8330.380 temperature=508.126 | | Etotal =-8654.174 grad(E)=37.431 E(BOND)=2918.777 E(ANGL)=2082.838 | | E(DIHE)=2578.732 E(IMPR)=143.233 E(VDW )=711.403 E(ELEC)=-17145.633 | | E(HARM)=0.000 E(CDIH)=24.566 E(NCS )=0.000 E(NOE )=31.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-452.871 E(kin)=8226.094 temperature=501.765 | | Etotal =-8678.964 grad(E)=37.986 E(BOND)=2886.321 E(ANGL)=2356.094 | | E(DIHE)=2127.586 E(IMPR)=163.432 E(VDW )=661.479 E(ELEC)=-16936.955 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=46.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-368.318 E(kin)=8213.113 temperature=500.973 | | Etotal =-8581.431 grad(E)=37.551 E(BOND)=2883.441 E(ANGL)=2270.243 | | E(DIHE)=2318.255 E(IMPR)=157.413 E(VDW )=759.927 E(ELEC)=-17035.046 | | E(HARM)=0.000 E(CDIH)=19.080 E(NCS )=0.000 E(NOE )=45.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.977 E(kin)=76.244 temperature=4.651 | | Etotal =94.643 grad(E)=0.281 E(BOND)=51.734 E(ANGL)=75.555 | | E(DIHE)=131.309 E(IMPR)=8.573 E(VDW )=39.990 E(ELEC)=75.330 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-888.228 E(kin)=8247.518 temperature=503.072 | | Etotal =-9135.746 grad(E)=37.196 E(BOND)=2680.758 E(ANGL)=2477.950 | | E(DIHE)=2055.986 E(IMPR)=179.395 E(VDW )=542.849 E(ELEC)=-17155.791 | | E(HARM)=0.000 E(CDIH)=17.803 E(NCS )=0.000 E(NOE )=65.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-755.459 E(kin)=8249.784 temperature=503.210 | | Etotal =-9005.242 grad(E)=37.136 E(BOND)=2795.388 E(ANGL)=2333.345 | | E(DIHE)=2068.347 E(IMPR)=176.036 E(VDW )=495.258 E(ELEC)=-16963.964 | | E(HARM)=0.000 E(CDIH)=17.292 E(NCS )=0.000 E(NOE )=73.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.469 E(kin)=67.404 temperature=4.111 | | Etotal =122.626 grad(E)=0.477 E(BOND)=53.182 E(ANGL)=60.228 | | E(DIHE)=26.035 E(IMPR)=6.721 E(VDW )=59.368 E(ELEC)=101.251 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=8.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-561.889 E(kin)=8231.448 temperature=502.091 | | Etotal =-8793.337 grad(E)=37.343 E(BOND)=2839.414 E(ANGL)=2301.794 | | E(DIHE)=2193.301 E(IMPR)=166.724 E(VDW )=627.593 E(ELEC)=-16999.505 | | E(HARM)=0.000 E(CDIH)=18.186 E(NCS )=0.000 E(NOE )=59.156 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.141 E(kin)=74.259 temperature=4.530 | | Etotal =238.540 grad(E)=0.443 E(BOND)=68.489 E(ANGL)=75.256 | | E(DIHE)=156.759 E(IMPR)=12.085 E(VDW )=141.684 E(ELEC)=96.054 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=15.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1170.287 E(kin)=8165.577 temperature=498.073 | | Etotal =-9335.864 grad(E)=37.152 E(BOND)=2713.161 E(ANGL)=2459.503 | | E(DIHE)=1985.383 E(IMPR)=201.900 E(VDW )=592.407 E(ELEC)=-17378.109 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=76.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1067.449 E(kin)=8232.335 temperature=502.145 | | Etotal =-9299.785 grad(E)=36.778 E(BOND)=2753.768 E(ANGL)=2404.611 | | E(DIHE)=2013.553 E(IMPR)=195.587 E(VDW )=542.488 E(ELEC)=-17301.835 | | E(HARM)=0.000 E(CDIH)=16.863 E(NCS )=0.000 E(NOE )=75.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.277 E(kin)=64.880 temperature=3.957 | | Etotal =99.954 grad(E)=0.528 E(BOND)=46.541 E(ANGL)=47.201 | | E(DIHE)=22.645 E(IMPR)=9.085 E(VDW )=18.436 E(ELEC)=68.983 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=9.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-730.409 E(kin)=8231.744 temperature=502.109 | | Etotal =-8962.153 grad(E)=37.155 E(BOND)=2810.866 E(ANGL)=2336.066 | | E(DIHE)=2133.385 E(IMPR)=176.345 E(VDW )=599.225 E(ELEC)=-17100.282 | | E(HARM)=0.000 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=64.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=302.634 E(kin)=71.271 temperature=4.347 | | Etotal =313.468 grad(E)=0.543 E(BOND)=74.022 E(ANGL)=82.870 | | E(DIHE)=154.055 E(IMPR)=17.607 E(VDW )=122.905 E(ELEC)=167.478 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=15.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1454.174 E(kin)=8166.186 temperature=498.111 | | Etotal =-9620.360 grad(E)=36.472 E(BOND)=2729.037 E(ANGL)=2392.619 | | E(DIHE)=1974.494 E(IMPR)=215.169 E(VDW )=569.270 E(ELEC)=-17594.543 | | E(HARM)=0.000 E(CDIH)=18.930 E(NCS )=0.000 E(NOE )=74.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1315.226 E(kin)=8230.706 temperature=502.046 | | Etotal =-9545.932 grad(E)=36.518 E(BOND)=2724.398 E(ANGL)=2368.294 | | E(DIHE)=1971.539 E(IMPR)=202.652 E(VDW )=595.896 E(ELEC)=-17515.082 | | E(HARM)=0.000 E(CDIH)=23.383 E(NCS )=0.000 E(NOE )=82.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.755 E(kin)=55.792 temperature=3.403 | | Etotal =115.403 grad(E)=0.468 E(BOND)=54.370 E(ANGL)=47.456 | | E(DIHE)=12.769 E(IMPR)=5.364 E(VDW )=16.514 E(ELEC)=63.563 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=6.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-876.613 E(kin)=8231.484 temperature=502.094 | | Etotal =-9108.098 grad(E)=36.996 E(BOND)=2789.249 E(ANGL)=2344.123 | | E(DIHE)=2092.923 E(IMPR)=182.922 E(VDW )=598.393 E(ELEC)=-17203.982 | | E(HARM)=0.000 E(CDIH)=19.155 E(NCS )=0.000 E(NOE )=69.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=367.839 E(kin)=67.735 temperature=4.132 | | Etotal =375.401 grad(E)=0.593 E(BOND)=79.059 E(ANGL)=76.866 | | E(DIHE)=150.838 E(IMPR)=19.221 E(VDW )=106.769 E(ELEC)=233.041 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=16.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1580.393 E(kin)=8267.800 temperature=504.309 | | Etotal =-9848.193 grad(E)=35.600 E(BOND)=2697.631 E(ANGL)=2398.642 | | E(DIHE)=1944.338 E(IMPR)=213.995 E(VDW )=667.882 E(ELEC)=-17868.727 | | E(HARM)=0.000 E(CDIH)=27.339 E(NCS )=0.000 E(NOE )=70.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1505.312 E(kin)=8212.923 temperature=500.961 | | Etotal =-9718.235 grad(E)=36.227 E(BOND)=2703.318 E(ANGL)=2403.171 | | E(DIHE)=1966.584 E(IMPR)=211.544 E(VDW )=611.864 E(ELEC)=-17709.041 | | E(HARM)=0.000 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=72.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.376 E(kin)=44.071 temperature=2.688 | | Etotal =62.123 grad(E)=0.342 E(BOND)=47.016 E(ANGL)=40.780 | | E(DIHE)=10.923 E(IMPR)=10.597 E(VDW )=37.652 E(ELEC)=74.164 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=8.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1002.353 E(kin)=8227.772 temperature=501.867 | | Etotal =-9230.125 grad(E)=36.842 E(BOND)=2772.062 E(ANGL)=2355.933 | | E(DIHE)=2067.656 E(IMPR)=188.646 E(VDW )=601.087 E(ELEC)=-17304.993 | | E(HARM)=0.000 E(CDIH)=19.590 E(NCS )=0.000 E(NOE )=69.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=414.446 E(kin)=64.141 temperature=3.912 | | Etotal =416.023 grad(E)=0.632 E(BOND)=81.387 E(ANGL)=74.948 | | E(DIHE)=144.150 E(IMPR)=21.192 E(VDW )=97.119 E(ELEC)=292.164 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=15.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1683.549 E(kin)=8236.352 temperature=502.390 | | Etotal =-9919.900 grad(E)=35.864 E(BOND)=2722.321 E(ANGL)=2331.828 | | E(DIHE)=1948.538 E(IMPR)=193.174 E(VDW )=673.754 E(ELEC)=-17879.852 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=74.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1716.339 E(kin)=8210.089 temperature=500.788 | | Etotal =-9926.428 grad(E)=35.964 E(BOND)=2662.407 E(ANGL)=2356.316 | | E(DIHE)=1957.658 E(IMPR)=200.445 E(VDW )=623.003 E(ELEC)=-17827.571 | | E(HARM)=0.000 E(CDIH)=20.435 E(NCS )=0.000 E(NOE )=80.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.730 E(kin)=63.508 temperature=3.874 | | Etotal =64.117 grad(E)=0.351 E(BOND)=46.673 E(ANGL)=41.744 | | E(DIHE)=15.717 E(IMPR)=5.510 E(VDW )=36.379 E(ELEC)=37.782 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=7.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1121.351 E(kin)=8224.825 temperature=501.687 | | Etotal =-9346.176 grad(E)=36.696 E(BOND)=2753.786 E(ANGL)=2355.997 | | E(DIHE)=2049.323 E(IMPR)=190.613 E(VDW )=604.739 E(ELEC)=-17392.090 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=71.725 | | 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 300 steps ----------------------- | E(kin)+E(total)=463.019 E(kin)=64.374 temperature=3.927 | | Etotal =460.709 grad(E)=0.679 E(BOND)=86.908 E(ANGL)=70.508 | | E(DIHE)=137.977 E(IMPR)=19.966 E(VDW )=90.263 E(ELEC)=330.605 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=14.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1958.894 E(kin)=8192.096 temperature=499.691 | | Etotal =-10150.990 grad(E)=35.792 E(BOND)=2652.174 E(ANGL)=2433.845 | | E(DIHE)=1897.323 E(IMPR)=207.651 E(VDW )=668.257 E(ELEC)=-18095.659 | | E(HARM)=0.000 E(CDIH)=19.713 E(NCS )=0.000 E(NOE )=65.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.718 E(kin)=8229.781 temperature=501.990 | | Etotal =-10068.499 grad(E)=35.900 E(BOND)=2655.159 E(ANGL)=2383.080 | | E(DIHE)=1926.685 E(IMPR)=201.430 E(VDW )=667.172 E(ELEC)=-17994.677 | | E(HARM)=0.000 E(CDIH)=22.192 E(NCS )=0.000 E(NOE )=70.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.030 E(kin)=49.080 temperature=2.994 | | Etotal =84.711 grad(E)=0.335 E(BOND)=50.925 E(ANGL)=39.711 | | E(DIHE)=19.832 E(IMPR)=5.971 E(VDW )=44.562 E(ELEC)=103.444 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1223.832 E(kin)=8225.533 temperature=501.730 | | Etotal =-9449.365 grad(E)=36.582 E(BOND)=2739.697 E(ANGL)=2359.866 | | E(DIHE)=2031.803 E(IMPR)=192.158 E(VDW )=613.658 E(ELEC)=-17478.174 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=71.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=497.661 E(kin)=62.443 temperature=3.809 | | Etotal =496.834 grad(E)=0.699 E(BOND)=89.641 E(ANGL)=67.648 | | E(DIHE)=134.966 E(IMPR)=19.003 E(VDW )=88.003 E(ELEC)=373.734 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=13.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1885.300 E(kin)=8149.783 temperature=497.110 | | Etotal =-10035.083 grad(E)=36.117 E(BOND)=2698.270 E(ANGL)=2331.132 | | E(DIHE)=1934.994 E(IMPR)=196.743 E(VDW )=636.343 E(ELEC)=-17927.714 | | E(HARM)=0.000 E(CDIH)=36.057 E(NCS )=0.000 E(NOE )=59.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.705 E(kin)=8187.459 temperature=499.408 | | Etotal =-10125.165 grad(E)=35.814 E(BOND)=2630.346 E(ANGL)=2365.458 | | E(DIHE)=1924.106 E(IMPR)=202.018 E(VDW )=645.352 E(ELEC)=-17980.961 | | E(HARM)=0.000 E(CDIH)=23.139 E(NCS )=0.000 E(NOE )=65.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.496 E(kin)=60.668 temperature=3.701 | | Etotal =75.082 grad(E)=0.381 E(BOND)=49.832 E(ANGL)=45.601 | | E(DIHE)=12.396 E(IMPR)=3.782 E(VDW )=29.672 E(ELEC)=63.253 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=6.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1313.066 E(kin)=8220.774 temperature=501.440 | | Etotal =-9533.840 grad(E)=36.486 E(BOND)=2726.028 E(ANGL)=2360.565 | | E(DIHE)=2018.341 E(IMPR)=193.391 E(VDW )=617.620 E(ELEC)=-17541.022 | | E(HARM)=0.000 E(CDIH)=20.464 E(NCS )=0.000 E(NOE )=70.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=522.181 E(kin)=63.485 temperature=3.872 | | Etotal =516.377 grad(E)=0.714 E(BOND)=93.002 E(ANGL)=65.327 | | E(DIHE)=131.251 E(IMPR)=18.122 E(VDW )=83.644 E(ELEC)=387.772 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=13.308 | | 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 586019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2127.960 E(kin)=8262.310 temperature=503.974 | | Etotal =-10390.269 grad(E)=35.634 E(BOND)=2621.338 E(ANGL)=2344.071 | | E(DIHE)=1904.584 E(IMPR)=207.883 E(VDW )=503.636 E(ELEC)=-18059.667 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=73.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.571 E(kin)=8230.019 temperature=502.004 | | Etotal =-10189.591 grad(E)=35.771 E(BOND)=2629.226 E(ANGL)=2350.304 | | E(DIHE)=1923.823 E(IMPR)=203.166 E(VDW )=577.449 E(ELEC)=-17962.230 | | E(HARM)=0.000 E(CDIH)=18.884 E(NCS )=0.000 E(NOE )=69.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.142 E(kin)=41.344 temperature=2.522 | | Etotal =104.472 grad(E)=0.311 E(BOND)=44.479 E(ANGL)=37.043 | | E(DIHE)=12.219 E(IMPR)=4.593 E(VDW )=53.763 E(ELEC)=44.401 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=5.959 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1384.900 E(kin)=8221.801 temperature=501.503 | | Etotal =-9606.701 grad(E)=36.406 E(BOND)=2715.272 E(ANGL)=2359.425 | | E(DIHE)=2007.839 E(IMPR)=194.477 E(VDW )=613.157 E(ELEC)=-17587.823 | | E(HARM)=0.000 E(CDIH)=20.289 E(NCS )=0.000 E(NOE )=70.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=533.247 E(kin)=61.489 temperature=3.751 | | Etotal =529.812 grad(E)=0.717 E(BOND)=93.988 E(ANGL)=62.899 | | E(DIHE)=127.325 E(IMPR)=17.427 E(VDW )=81.851 E(ELEC)=389.103 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=12.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2047.244 E(kin)=8152.743 temperature=497.291 | | Etotal =-10199.987 grad(E)=35.710 E(BOND)=2621.263 E(ANGL)=2339.651 | | E(DIHE)=1948.385 E(IMPR)=201.686 E(VDW )=523.957 E(ELEC)=-17928.216 | | E(HARM)=0.000 E(CDIH)=21.716 E(NCS )=0.000 E(NOE )=71.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.856 E(kin)=8184.808 temperature=499.246 | | Etotal =-10314.664 grad(E)=35.538 E(BOND)=2591.898 E(ANGL)=2361.317 | | E(DIHE)=1924.972 E(IMPR)=199.139 E(VDW )=526.466 E(ELEC)=-18014.822 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=76.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.684 E(kin)=44.284 temperature=2.701 | | Etotal =64.513 grad(E)=0.303 E(BOND)=43.239 E(ANGL)=35.730 | | E(DIHE)=17.709 E(IMPR)=3.221 E(VDW )=16.597 E(ELEC)=52.899 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=6.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1459.395 E(kin)=8218.102 temperature=501.277 | | Etotal =-9677.497 grad(E)=36.320 E(BOND)=2702.935 E(ANGL)=2359.614 | | E(DIHE)=1999.552 E(IMPR)=194.943 E(VDW )=604.488 E(ELEC)=-17630.523 | | E(HARM)=0.000 E(CDIH)=20.279 E(NCS )=0.000 E(NOE )=71.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=553.171 E(kin)=61.009 temperature=3.721 | | Etotal =546.037 grad(E)=0.735 E(BOND)=97.505 E(ANGL)=60.734 | | E(DIHE)=123.450 E(IMPR)=16.623 E(VDW )=82.058 E(ELEC)=391.089 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=12.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2085.250 E(kin)=8217.073 temperature=501.214 | | Etotal =-10302.322 grad(E)=35.518 E(BOND)=2636.848 E(ANGL)=2343.724 | | E(DIHE)=1935.613 E(IMPR)=212.739 E(VDW )=519.730 E(ELEC)=-18023.360 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=59.895 | | 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)=-2048.040 E(kin)=8203.658 temperature=500.396 | | Etotal =-10251.698 grad(E)=35.646 E(BOND)=2615.927 E(ANGL)=2330.459 | | E(DIHE)=1938.704 E(IMPR)=198.744 E(VDW )=493.640 E(ELEC)=-17926.943 | | E(HARM)=0.000 E(CDIH)=22.654 E(NCS )=0.000 E(NOE )=75.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.300 E(kin)=48.659 temperature=2.968 | | Etotal =55.882 grad(E)=0.227 E(BOND)=54.345 E(ANGL)=35.661 | | E(DIHE)=16.884 E(IMPR)=9.481 E(VDW )=11.362 E(ELEC)=44.155 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=7.548 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1512.908 E(kin)=8216.789 temperature=501.197 | | Etotal =-9729.697 grad(E)=36.258 E(BOND)=2695.025 E(ANGL)=2356.964 | | E(DIHE)=1994.021 E(IMPR)=195.289 E(VDW )=594.411 E(ELEC)=-17657.470 | | E(HARM)=0.000 E(CDIH)=20.495 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 550 steps ----------------------- | E(kin)+E(total)=553.986 E(kin)=60.135 temperature=3.668 | | Etotal =546.428 grad(E)=0.730 E(BOND)=97.658 E(ANGL)=59.491 | | E(DIHE)=119.106 E(IMPR)=16.142 E(VDW )=84.549 E(ELEC)=382.733 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=12.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2232.799 E(kin)=8155.043 temperature=497.431 | | Etotal =-10387.842 grad(E)=35.522 E(BOND)=2659.955 E(ANGL)=2315.324 | | E(DIHE)=1909.176 E(IMPR)=193.030 E(VDW )=423.572 E(ELEC)=-17973.706 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=72.895 | | 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)=-2165.320 E(kin)=8213.724 temperature=501.010 | | Etotal =-10379.044 grad(E)=35.549 E(BOND)=2606.453 E(ANGL)=2354.374 | | E(DIHE)=1912.766 E(IMPR)=205.680 E(VDW )=469.450 E(ELEC)=-18017.043 | | E(HARM)=0.000 E(CDIH)=20.757 E(NCS )=0.000 E(NOE )=68.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.414 E(kin)=34.815 temperature=2.124 | | Etotal =55.158 grad(E)=0.288 E(BOND)=44.418 E(ANGL)=44.096 | | E(DIHE)=6.930 E(IMPR)=5.525 E(VDW )=43.437 E(ELEC)=44.509 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1567.276 E(kin)=8216.533 temperature=501.182 | | Etotal =-9783.809 grad(E)=36.199 E(BOND)=2687.644 E(ANGL)=2356.748 | | E(DIHE)=1987.249 E(IMPR)=196.155 E(VDW )=583.997 E(ELEC)=-17687.435 | | E(HARM)=0.000 E(CDIH)=20.517 E(NCS )=0.000 E(NOE )=71.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=560.367 E(kin)=58.452 temperature=3.565 | | Etotal =553.321 grad(E)=0.731 E(BOND)=97.498 E(ANGL)=58.368 | | E(DIHE)=116.243 E(IMPR)=15.800 E(VDW )=88.898 E(ELEC)=379.894 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=11.775 | | 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 615486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2359.236 E(kin)=8171.832 temperature=498.455 | | Etotal =-10531.068 grad(E)=35.745 E(BOND)=2643.650 E(ANGL)=2298.360 | | E(DIHE)=1903.215 E(IMPR)=193.552 E(VDW )=451.285 E(ELEC)=-18130.151 | | E(HARM)=0.000 E(CDIH)=29.686 E(NCS )=0.000 E(NOE )=79.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.108 E(kin)=8213.690 temperature=501.008 | | Etotal =-10501.798 grad(E)=35.526 E(BOND)=2594.754 E(ANGL)=2308.169 | | E(DIHE)=1910.491 E(IMPR)=194.986 E(VDW )=400.324 E(ELEC)=-18007.119 | | E(HARM)=0.000 E(CDIH)=19.928 E(NCS )=0.000 E(NOE )=76.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.564 E(kin)=40.134 temperature=2.448 | | Etotal =63.511 grad(E)=0.320 E(BOND)=50.545 E(ANGL)=33.773 | | E(DIHE)=6.625 E(IMPR)=2.660 E(VDW )=20.634 E(ELEC)=57.392 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=3.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1622.725 E(kin)=8216.315 temperature=501.168 | | Etotal =-9839.039 grad(E)=36.147 E(BOND)=2680.499 E(ANGL)=2353.011 | | E(DIHE)=1981.345 E(IMPR)=196.065 E(VDW )=569.868 E(ELEC)=-17712.026 | | E(HARM)=0.000 E(CDIH)=20.471 E(NCS )=0.000 E(NOE )=71.728 | | 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 650 steps ----------------------- | E(kin)+E(total)=571.774 E(kin)=57.256 temperature=3.492 | | Etotal =565.268 grad(E)=0.730 E(BOND)=97.898 E(ANGL)=58.310 | | E(DIHE)=113.555 E(IMPR)=15.201 E(VDW )=98.606 E(ELEC)=375.137 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=11.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2372.089 E(kin)=8185.953 temperature=499.316 | | Etotal =-10558.042 grad(E)=35.335 E(BOND)=2636.758 E(ANGL)=2308.870 | | E(DIHE)=1920.105 E(IMPR)=206.191 E(VDW )=555.757 E(ELEC)=-18263.701 | | E(HARM)=0.000 E(CDIH)=21.339 E(NCS )=0.000 E(NOE )=56.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2331.180 E(kin)=8198.059 temperature=500.055 | | Etotal =-10529.239 grad(E)=35.504 E(BOND)=2600.309 E(ANGL)=2310.769 | | E(DIHE)=1915.792 E(IMPR)=201.771 E(VDW )=548.914 E(ELEC)=-18195.015 | | E(HARM)=0.000 E(CDIH)=21.952 E(NCS )=0.000 E(NOE )=66.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.811 E(kin)=40.617 temperature=2.478 | | Etotal =50.247 grad(E)=0.204 E(BOND)=53.732 E(ANGL)=34.566 | | E(DIHE)=15.076 E(IMPR)=4.502 E(VDW )=35.960 E(ELEC)=60.297 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1673.329 E(kin)=8215.011 temperature=501.089 | | Etotal =-9888.339 grad(E)=36.101 E(BOND)=2674.771 E(ANGL)=2349.994 | | E(DIHE)=1976.663 E(IMPR)=196.472 E(VDW )=568.372 E(ELEC)=-17746.525 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=71.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=580.466 E(kin)=56.427 temperature=3.442 | | Etotal =573.133 grad(E)=0.725 E(BOND)=97.632 E(ANGL)=57.973 | | E(DIHE)=110.792 E(IMPR)=14.771 E(VDW )=95.657 E(ELEC)=382.633 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=11.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2340.756 E(kin)=8283.711 temperature=505.279 | | Etotal =-10624.467 grad(E)=35.297 E(BOND)=2542.470 E(ANGL)=2300.250 | | E(DIHE)=1895.055 E(IMPR)=198.589 E(VDW )=443.027 E(ELEC)=-18100.166 | | E(HARM)=0.000 E(CDIH)=28.197 E(NCS )=0.000 E(NOE )=68.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2384.059 E(kin)=8197.179 temperature=500.001 | | Etotal =-10581.238 grad(E)=35.369 E(BOND)=2581.852 E(ANGL)=2305.472 | | E(DIHE)=1901.466 E(IMPR)=196.533 E(VDW )=480.981 E(ELEC)=-18133.131 | | E(HARM)=0.000 E(CDIH)=24.765 E(NCS )=0.000 E(NOE )=60.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.668 E(kin)=58.978 temperature=3.597 | | Etotal =69.085 grad(E)=0.241 E(BOND)=62.073 E(ANGL)=21.721 | | E(DIHE)=14.581 E(IMPR)=5.426 E(VDW )=42.206 E(ELEC)=59.625 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=7.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1720.711 E(kin)=8213.822 temperature=501.016 | | Etotal =-9934.533 grad(E)=36.053 E(BOND)=2668.576 E(ANGL)=2347.026 | | E(DIHE)=1971.649 E(IMPR)=196.476 E(VDW )=562.546 E(ELEC)=-17772.299 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=70.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=588.248 E(kin)=56.775 temperature=3.463 | | Etotal =580.322 grad(E)=0.726 E(BOND)=98.441 E(ANGL)=57.373 | | E(DIHE)=108.732 E(IMPR)=14.339 E(VDW )=95.573 E(ELEC)=382.341 | | E(HARM)=0.000 E(CDIH)=5.361 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 | ------------------------------------------------------------------------------- NBONDS: found 634503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2454.559 E(kin)=8197.152 temperature=499.999 | | Etotal =-10651.711 grad(E)=34.932 E(BOND)=2537.600 E(ANGL)=2370.138 | | E(DIHE)=1881.015 E(IMPR)=181.425 E(VDW )=491.892 E(ELEC)=-18191.373 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=53.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2412.443 E(kin)=8206.662 temperature=500.579 | | Etotal =-10619.105 grad(E)=35.315 E(BOND)=2578.184 E(ANGL)=2324.599 | | E(DIHE)=1889.589 E(IMPR)=195.032 E(VDW )=468.023 E(ELEC)=-18167.681 | | E(HARM)=0.000 E(CDIH)=26.147 E(NCS )=0.000 E(NOE )=67.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.028 E(kin)=66.380 temperature=4.049 | | Etotal =83.952 grad(E)=0.267 E(BOND)=54.202 E(ANGL)=54.395 | | E(DIHE)=11.781 E(IMPR)=9.547 E(VDW )=30.707 E(ELEC)=66.924 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=6.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1763.944 E(kin)=8213.374 temperature=500.989 | | Etotal =-9977.318 grad(E)=36.007 E(BOND)=2662.927 E(ANGL)=2345.624 | | E(DIHE)=1966.521 E(IMPR)=196.386 E(VDW )=556.638 E(ELEC)=-17797.010 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=70.410 | | 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 800 steps ----------------------- | E(kin)+E(total)=593.867 E(kin)=57.449 temperature=3.504 | | Etotal =586.196 grad(E)=0.729 E(BOND)=98.729 E(ANGL)=57.448 | | E(DIHE)=107.177 E(IMPR)=14.091 E(VDW )=95.633 E(ELEC)=382.737 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=11.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2399.066 E(kin)=8258.041 temperature=503.713 | | Etotal =-10657.107 grad(E)=34.955 E(BOND)=2513.353 E(ANGL)=2252.262 | | E(DIHE)=1938.866 E(IMPR)=193.196 E(VDW )=403.947 E(ELEC)=-18038.986 | | E(HARM)=0.000 E(CDIH)=15.340 E(NCS )=0.000 E(NOE )=64.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2391.013 E(kin)=8192.756 temperature=499.731 | | Etotal =-10583.769 grad(E)=35.298 E(BOND)=2574.711 E(ANGL)=2345.131 | | E(DIHE)=1922.464 E(IMPR)=189.506 E(VDW )=439.115 E(ELEC)=-18137.809 | | E(HARM)=0.000 E(CDIH)=23.209 E(NCS )=0.000 E(NOE )=59.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.054 E(kin)=50.144 temperature=3.059 | | Etotal =50.559 grad(E)=0.243 E(BOND)=58.615 E(ANGL)=40.763 | | E(DIHE)=13.728 E(IMPR)=5.283 E(VDW )=52.816 E(ELEC)=59.406 | | E(HARM)=0.000 E(CDIH)=5.589 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 850 steps ----------------------------- | E(kin)+E(total)=-1800.830 E(kin)=8212.162 temperature=500.915 | | Etotal =-10012.992 grad(E)=35.965 E(BOND)=2657.737 E(ANGL)=2345.595 | | E(DIHE)=1963.929 E(IMPR)=195.981 E(VDW )=549.725 E(ELEC)=-17817.057 | | E(HARM)=0.000 E(CDIH)=21.306 E(NCS )=0.000 E(NOE )=69.792 | | 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 850 steps ----------------------- | E(kin)+E(total)=594.762 E(kin)=57.251 temperature=3.492 | | Etotal =586.450 grad(E)=0.729 E(BOND)=99.030 E(ANGL)=56.603 | | E(DIHE)=104.546 E(IMPR)=13.826 E(VDW )=97.655 E(ELEC)=380.143 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=11.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2372.542 E(kin)=8212.119 temperature=500.912 | | Etotal =-10584.660 grad(E)=35.287 E(BOND)=2547.705 E(ANGL)=2387.792 | | E(DIHE)=1925.990 E(IMPR)=213.261 E(VDW )=358.772 E(ELEC)=-18099.679 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=65.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2366.565 E(kin)=8192.760 temperature=499.731 | | Etotal =-10559.325 grad(E)=35.406 E(BOND)=2596.256 E(ANGL)=2339.597 | | E(DIHE)=1929.334 E(IMPR)=201.671 E(VDW )=426.461 E(ELEC)=-18142.473 | | E(HARM)=0.000 E(CDIH)=21.904 E(NCS )=0.000 E(NOE )=67.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.769 E(kin)=41.737 temperature=2.546 | | Etotal =44.206 grad(E)=0.205 E(BOND)=41.792 E(ANGL)=47.870 | | E(DIHE)=14.035 E(IMPR)=5.943 E(VDW )=32.229 E(ELEC)=46.267 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=5.230 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1832.260 E(kin)=8211.084 temperature=500.849 | | Etotal =-10043.344 grad(E)=35.934 E(BOND)=2654.322 E(ANGL)=2345.262 | | E(DIHE)=1962.007 E(IMPR)=196.297 E(VDW )=542.877 E(ELEC)=-17835.136 | | E(HARM)=0.000 E(CDIH)=21.339 E(NCS )=0.000 E(NOE )=69.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=592.382 E(kin)=56.676 temperature=3.457 | | Etotal =583.598 grad(E)=0.721 E(BOND)=97.762 E(ANGL)=56.170 | | E(DIHE)=101.962 E(IMPR)=13.572 E(VDW )=99.305 E(ELEC)=377.035 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=11.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2518.954 E(kin)=8276.145 temperature=504.818 | | Etotal =-10795.099 grad(E)=35.000 E(BOND)=2457.040 E(ANGL)=2365.225 | | E(DIHE)=1905.957 E(IMPR)=221.441 E(VDW )=346.439 E(ELEC)=-18182.323 | | E(HARM)=0.000 E(CDIH)=25.361 E(NCS )=0.000 E(NOE )=65.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2417.446 E(kin)=8216.911 temperature=501.205 | | Etotal =-10634.357 grad(E)=35.333 E(BOND)=2585.384 E(ANGL)=2349.582 | | E(DIHE)=1923.044 E(IMPR)=211.318 E(VDW )=404.147 E(ELEC)=-18197.429 | | E(HARM)=0.000 E(CDIH)=23.038 E(NCS )=0.000 E(NOE )=66.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.043 E(kin)=55.881 temperature=3.409 | | Etotal =93.756 grad(E)=0.410 E(BOND)=47.835 E(ANGL)=27.970 | | E(DIHE)=14.088 E(IMPR)=11.084 E(VDW )=40.592 E(ELEC)=82.726 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1863.059 E(kin)=8211.390 temperature=500.868 | | Etotal =-10074.450 grad(E)=35.902 E(BOND)=2650.694 E(ANGL)=2345.489 | | E(DIHE)=1959.956 E(IMPR)=197.088 E(VDW )=535.575 E(ELEC)=-17854.204 | | E(HARM)=0.000 E(CDIH)=21.429 E(NCS )=0.000 E(NOE )=69.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=591.410 E(kin)=56.649 temperature=3.455 | | Etotal =583.558 grad(E)=0.721 E(BOND)=97.015 E(ANGL)=55.056 | | E(DIHE)=99.676 E(IMPR)=13.864 E(VDW )=101.926 E(ELEC)=376.269 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=10.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2538.288 E(kin)=8134.005 temperature=496.148 | | Etotal =-10672.293 grad(E)=35.401 E(BOND)=2545.087 E(ANGL)=2308.587 | | E(DIHE)=1906.919 E(IMPR)=188.544 E(VDW )=404.385 E(ELEC)=-18110.489 | | E(HARM)=0.000 E(CDIH)=22.867 E(NCS )=0.000 E(NOE )=61.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.578 E(kin)=8197.908 temperature=500.045 | | Etotal =-10739.487 grad(E)=35.206 E(BOND)=2565.774 E(ANGL)=2324.628 | | E(DIHE)=1900.105 E(IMPR)=197.220 E(VDW )=398.996 E(ELEC)=-18221.161 | | E(HARM)=0.000 E(CDIH)=18.856 E(NCS )=0.000 E(NOE )=76.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.669 E(kin)=42.974 temperature=2.621 | | Etotal =44.333 grad(E)=0.209 E(BOND)=43.222 E(ANGL)=36.451 | | E(DIHE)=10.168 E(IMPR)=8.294 E(VDW )=41.210 E(ELEC)=55.350 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=8.328 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1896.985 E(kin)=8210.716 temperature=500.827 | | Etotal =-10107.702 grad(E)=35.867 E(BOND)=2646.448 E(ANGL)=2344.446 | | E(DIHE)=1956.964 E(IMPR)=197.095 E(VDW )=528.746 E(ELEC)=-17872.552 | | E(HARM)=0.000 E(CDIH)=21.300 E(NCS )=0.000 E(NOE )=69.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=595.119 E(kin)=56.121 temperature=3.423 | | Etotal =587.043 grad(E)=0.720 E(BOND)=96.836 E(ANGL)=54.467 | | E(DIHE)=98.050 E(IMPR)=13.640 E(VDW )=104.117 E(ELEC)=375.565 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=10.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2359.743 E(kin)=8192.916 temperature=499.741 | | Etotal =-10552.659 grad(E)=35.836 E(BOND)=2574.283 E(ANGL)=2398.674 | | E(DIHE)=1905.013 E(IMPR)=206.862 E(VDW )=403.998 E(ELEC)=-18145.696 | | E(HARM)=0.000 E(CDIH)=29.407 E(NCS )=0.000 E(NOE )=74.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.062 E(kin)=8177.322 temperature=498.790 | | Etotal =-10604.384 grad(E)=35.321 E(BOND)=2583.145 E(ANGL)=2345.442 | | E(DIHE)=1912.120 E(IMPR)=197.932 E(VDW )=437.696 E(ELEC)=-18174.402 | | E(HARM)=0.000 E(CDIH)=21.695 E(NCS )=0.000 E(NOE )=71.988 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.480 E(kin)=55.301 temperature=3.373 | | Etotal =56.684 grad(E)=0.278 E(BOND)=38.975 E(ANGL)=34.131 | | E(DIHE)=6.275 E(IMPR)=8.010 E(VDW )=21.684 E(ELEC)=42.258 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=8.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1922.227 E(kin)=8209.126 temperature=500.730 | | Etotal =-10131.353 grad(E)=35.841 E(BOND)=2643.433 E(ANGL)=2344.493 | | E(DIHE)=1954.828 E(IMPR)=197.134 E(VDW )=524.411 E(ELEC)=-17886.925 | | E(HARM)=0.000 E(CDIH)=21.319 E(NCS )=0.000 E(NOE )=69.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=591.719 E(kin)=56.532 temperature=3.448 | | Etotal =582.709 grad(E)=0.715 E(BOND)=95.837 E(ANGL)=53.674 | | E(DIHE)=96.172 E(IMPR)=13.426 E(VDW )=103.550 E(ELEC)=372.222 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=10.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2497.617 E(kin)=8120.798 temperature=495.342 | | Etotal =-10618.415 grad(E)=35.675 E(BOND)=2574.610 E(ANGL)=2290.960 | | E(DIHE)=1883.971 E(IMPR)=203.592 E(VDW )=387.268 E(ELEC)=-18067.204 | | E(HARM)=0.000 E(CDIH)=38.115 E(NCS )=0.000 E(NOE )=70.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2486.686 E(kin)=8211.914 temperature=500.900 | | Etotal =-10698.600 grad(E)=35.328 E(BOND)=2572.179 E(ANGL)=2329.956 | | E(DIHE)=1884.193 E(IMPR)=196.724 E(VDW )=378.640 E(ELEC)=-18154.924 | | E(HARM)=0.000 E(CDIH)=26.581 E(NCS )=0.000 E(NOE )=68.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.798 E(kin)=48.382 temperature=2.951 | | Etotal =66.604 grad(E)=0.287 E(BOND)=50.126 E(ANGL)=36.003 | | E(DIHE)=7.210 E(IMPR)=5.069 E(VDW )=26.344 E(ELEC)=39.890 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=11.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1947.884 E(kin)=8209.253 temperature=500.737 | | Etotal =-10157.137 grad(E)=35.818 E(BOND)=2640.194 E(ANGL)=2343.833 | | E(DIHE)=1951.618 E(IMPR)=197.116 E(VDW )=517.785 E(ELEC)=-17899.107 | | E(HARM)=0.000 E(CDIH)=21.558 E(NCS )=0.000 E(NOE )=69.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=590.106 E(kin)=56.190 temperature=3.427 | | Etotal =581.617 grad(E)=0.709 E(BOND)=95.403 E(ANGL)=53.086 | | E(DIHE)=95.119 E(IMPR)=13.162 E(VDW )=105.777 E(ELEC)=368.022 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=10.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2402.625 E(kin)=8255.305 temperature=503.546 | | Etotal =-10657.930 grad(E)=35.587 E(BOND)=2592.949 E(ANGL)=2325.903 | | E(DIHE)=1879.414 E(IMPR)=181.101 E(VDW )=297.422 E(ELEC)=-18014.452 | | E(HARM)=0.000 E(CDIH)=22.373 E(NCS )=0.000 E(NOE )=57.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2377.724 E(kin)=8188.856 temperature=499.493 | | Etotal =-10566.579 grad(E)=35.396 E(BOND)=2580.148 E(ANGL)=2320.059 | | E(DIHE)=1882.392 E(IMPR)=193.305 E(VDW )=349.129 E(ELEC)=-17981.239 | | E(HARM)=0.000 E(CDIH)=25.600 E(NCS )=0.000 E(NOE )=64.026 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.531 E(kin)=53.465 temperature=3.261 | | Etotal =54.846 grad(E)=0.242 E(BOND)=45.292 E(ANGL)=31.720 | | E(DIHE)=5.941 E(IMPR)=5.195 E(VDW )=30.516 E(ELEC)=42.402 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=7.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1966.573 E(kin)=8208.366 temperature=500.683 | | Etotal =-10174.939 grad(E)=35.800 E(BOND)=2637.584 E(ANGL)=2342.799 | | E(DIHE)=1948.608 E(IMPR)=196.950 E(VDW )=510.452 E(ELEC)=-17902.678 | | E(HARM)=0.000 E(CDIH)=21.734 E(NCS )=0.000 E(NOE )=69.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=583.828 E(kin)=56.228 temperature=3.430 | | Etotal =575.042 grad(E)=0.701 E(BOND)=94.579 E(ANGL)=52.562 | | E(DIHE)=94.101 E(IMPR)=12.942 E(VDW )=109.205 E(ELEC)=360.431 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=10.756 | | 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 655439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2456.779 E(kin)=8193.708 temperature=499.789 | | Etotal =-10650.487 grad(E)=35.348 E(BOND)=2607.813 E(ANGL)=2339.550 | | E(DIHE)=1847.478 E(IMPR)=169.747 E(VDW )=253.719 E(ELEC)=-17955.969 | | E(HARM)=0.000 E(CDIH)=23.892 E(NCS )=0.000 E(NOE )=63.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.764 E(kin)=8202.283 temperature=500.312 | | Etotal =-10679.046 grad(E)=35.262 E(BOND)=2576.464 E(ANGL)=2316.882 | | E(DIHE)=1872.246 E(IMPR)=182.978 E(VDW )=268.525 E(ELEC)=-17983.356 | | E(HARM)=0.000 E(CDIH)=21.732 E(NCS )=0.000 E(NOE )=65.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.353 E(kin)=47.383 temperature=2.890 | | Etotal =46.611 grad(E)=0.279 E(BOND)=44.068 E(ANGL)=35.976 | | E(DIHE)=10.248 E(IMPR)=8.737 E(VDW )=19.647 E(ELEC)=58.023 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=6.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1987.831 E(kin)=8208.113 temperature=500.668 | | Etotal =-10195.943 grad(E)=35.777 E(BOND)=2635.037 E(ANGL)=2341.719 | | E(DIHE)=1945.426 E(IMPR)=196.368 E(VDW )=500.372 E(ELEC)=-17906.040 | | E(HARM)=0.000 E(CDIH)=21.734 E(NCS )=0.000 E(NOE )=69.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=580.573 E(kin)=55.901 temperature=3.410 | | Etotal =571.956 grad(E)=0.697 E(BOND)=93.822 E(ANGL)=52.234 | | E(DIHE)=93.398 E(IMPR)=13.095 E(VDW )=117.396 E(ELEC)=353.409 | | E(HARM)=0.000 E(CDIH)=5.610 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 657032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2451.747 E(kin)=8185.960 temperature=499.317 | | Etotal =-10637.707 grad(E)=34.997 E(BOND)=2606.874 E(ANGL)=2272.147 | | E(DIHE)=1900.110 E(IMPR)=175.888 E(VDW )=297.630 E(ELEC)=-17996.502 | | E(HARM)=0.000 E(CDIH)=36.145 E(NCS )=0.000 E(NOE )=70.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2472.265 E(kin)=8194.818 temperature=499.857 | | Etotal =-10667.083 grad(E)=35.299 E(BOND)=2578.447 E(ANGL)=2308.557 | | E(DIHE)=1868.246 E(IMPR)=180.292 E(VDW )=337.797 E(ELEC)=-18025.562 | | E(HARM)=0.000 E(CDIH)=22.033 E(NCS )=0.000 E(NOE )=63.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.286 E(kin)=42.262 temperature=2.578 | | Etotal =46.120 grad(E)=0.209 E(BOND)=44.278 E(ANGL)=38.065 | | E(DIHE)=20.406 E(IMPR)=6.435 E(VDW )=62.740 E(ELEC)=53.853 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=9.831 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2007.208 E(kin)=8207.581 temperature=500.635 | | Etotal =-10214.789 grad(E)=35.758 E(BOND)=2632.773 E(ANGL)=2340.393 | | E(DIHE)=1942.339 E(IMPR)=195.725 E(VDW )=493.869 E(ELEC)=-17910.821 | | E(HARM)=0.000 E(CDIH)=21.746 E(NCS )=0.000 E(NOE )=69.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=576.726 E(kin)=55.481 temperature=3.384 | | Etotal =568.029 grad(E)=0.691 E(BOND)=93.015 E(ANGL)=52.149 | | E(DIHE)=92.842 E(IMPR)=13.275 E(VDW )=120.013 E(ELEC)=347.227 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=10.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2428.359 E(kin)=8169.650 temperature=498.322 | | Etotal =-10598.009 grad(E)=35.316 E(BOND)=2675.237 E(ANGL)=2244.498 | | E(DIHE)=1894.737 E(IMPR)=195.391 E(VDW )=371.348 E(ELEC)=-18075.635 | | E(HARM)=0.000 E(CDIH)=24.174 E(NCS )=0.000 E(NOE )=72.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2395.363 E(kin)=8194.338 temperature=499.828 | | Etotal =-10589.701 grad(E)=35.355 E(BOND)=2591.026 E(ANGL)=2288.664 | | E(DIHE)=1903.059 E(IMPR)=191.014 E(VDW )=354.794 E(ELEC)=-18014.125 | | E(HARM)=0.000 E(CDIH)=25.047 E(NCS )=0.000 E(NOE )=70.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.395 E(kin)=47.498 temperature=2.897 | | Etotal =53.668 grad(E)=0.262 E(BOND)=42.286 E(ANGL)=40.265 | | E(DIHE)=10.853 E(IMPR)=6.395 E(VDW )=21.159 E(ELEC)=42.318 | | E(HARM)=0.000 E(CDIH)=4.717 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2022.137 E(kin)=8207.071 temperature=500.604 | | Etotal =-10229.209 grad(E)=35.743 E(BOND)=2631.168 E(ANGL)=2338.403 | | E(DIHE)=1940.828 E(IMPR)=195.544 E(VDW )=488.520 E(ELEC)=-17914.794 | | E(HARM)=0.000 E(CDIH)=21.873 E(NCS )=0.000 E(NOE )=69.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=570.466 E(kin)=55.254 temperature=3.370 | | Etotal =561.744 grad(E)=0.683 E(BOND)=91.936 E(ANGL)=52.690 | | E(DIHE)=91.377 E(IMPR)=13.108 E(VDW )=120.754 E(ELEC)=341.164 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=10.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2449.253 E(kin)=8275.510 temperature=504.779 | | Etotal =-10724.762 grad(E)=35.041 E(BOND)=2572.634 E(ANGL)=2275.223 | | E(DIHE)=1884.635 E(IMPR)=196.523 E(VDW )=138.964 E(ELEC)=-17871.936 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=64.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.007 E(kin)=8202.028 temperature=500.297 | | Etotal =-10666.035 grad(E)=35.286 E(BOND)=2579.083 E(ANGL)=2269.928 | | E(DIHE)=1863.742 E(IMPR)=196.962 E(VDW )=274.261 E(ELEC)=-17944.245 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=73.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.234 E(kin)=53.150 temperature=3.242 | | Etotal =59.417 grad(E)=0.217 E(BOND)=47.759 E(ANGL)=39.630 | | E(DIHE)=16.591 E(IMPR)=3.823 E(VDW )=74.574 E(ELEC)=75.357 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=7.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2038.503 E(kin)=8206.885 temperature=500.593 | | Etotal =-10245.387 grad(E)=35.726 E(BOND)=2629.239 E(ANGL)=2335.867 | | E(DIHE)=1937.973 E(IMPR)=195.596 E(VDW )=480.584 E(ELEC)=-17915.885 | | E(HARM)=0.000 E(CDIH)=21.816 E(NCS )=0.000 E(NOE )=69.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=566.036 E(kin)=55.186 temperature=3.366 | | Etotal =557.499 grad(E)=0.678 E(BOND)=91.217 E(ANGL)=53.840 | | E(DIHE)=90.899 E(IMPR)=12.887 E(VDW )=126.035 E(ELEC)=335.146 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=10.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2542.858 E(kin)=8140.405 temperature=496.538 | | Etotal =-10683.263 grad(E)=35.139 E(BOND)=2584.405 E(ANGL)=2287.252 | | E(DIHE)=1887.574 E(IMPR)=191.376 E(VDW )=278.694 E(ELEC)=-17998.779 | | E(HARM)=0.000 E(CDIH)=19.455 E(NCS )=0.000 E(NOE )=66.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2436.773 E(kin)=8205.810 temperature=500.527 | | Etotal =-10642.584 grad(E)=35.353 E(BOND)=2581.416 E(ANGL)=2307.000 | | E(DIHE)=1885.760 E(IMPR)=196.848 E(VDW )=229.674 E(ELEC)=-17928.083 | | E(HARM)=0.000 E(CDIH)=19.637 E(NCS )=0.000 E(NOE )=65.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.322 E(kin)=62.857 temperature=3.834 | | Etotal =96.482 grad(E)=0.313 E(BOND)=51.509 E(ANGL)=42.628 | | E(DIHE)=6.512 E(IMPR)=5.614 E(VDW )=42.334 E(ELEC)=81.272 | | E(HARM)=0.000 E(CDIH)=5.458 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2052.727 E(kin)=8206.846 temperature=500.591 | | Etotal =-10259.573 grad(E)=35.712 E(BOND)=2627.531 E(ANGL)=2334.836 | | E(DIHE)=1936.108 E(IMPR)=195.641 E(VDW )=471.623 E(ELEC)=-17916.320 | | E(HARM)=0.000 E(CDIH)=21.738 E(NCS )=0.000 E(NOE )=69.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=560.890 E(kin)=55.478 temperature=3.384 | | Etotal =552.694 grad(E)=0.672 E(BOND)=90.536 E(ANGL)=53.748 | | E(DIHE)=89.794 E(IMPR)=12.701 E(VDW )=132.475 E(ELEC)=329.473 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=10.346 | | 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 659722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2552.377 E(kin)=8223.825 temperature=501.626 | | Etotal =-10776.202 grad(E)=34.697 E(BOND)=2570.789 E(ANGL)=2303.892 | | E(DIHE)=1850.200 E(IMPR)=194.642 E(VDW )=282.443 E(ELEC)=-18070.158 | | E(HARM)=0.000 E(CDIH)=23.788 E(NCS )=0.000 E(NOE )=68.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2562.383 E(kin)=8199.486 temperature=500.142 | | Etotal =-10761.869 grad(E)=35.175 E(BOND)=2566.598 E(ANGL)=2299.137 | | E(DIHE)=1868.688 E(IMPR)=197.113 E(VDW )=255.435 E(ELEC)=-18039.268 | | E(HARM)=0.000 E(CDIH)=22.158 E(NCS )=0.000 E(NOE )=68.271 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.122 E(kin)=43.872 temperature=2.676 | | Etotal =44.114 grad(E)=0.196 E(BOND)=40.477 E(ANGL)=36.612 | | E(DIHE)=9.542 E(IMPR)=3.893 E(VDW )=19.797 E(ELEC)=32.140 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=5.849 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2070.301 E(kin)=8206.592 temperature=500.575 | | Etotal =-10276.894 grad(E)=35.694 E(BOND)=2625.430 E(ANGL)=2333.605 | | E(DIHE)=1933.784 E(IMPR)=195.692 E(VDW )=464.168 E(ELEC)=-17920.560 | | E(HARM)=0.000 E(CDIH)=21.753 E(NCS )=0.000 E(NOE )=69.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=558.941 E(kin)=55.135 temperature=3.363 | | Etotal =550.821 grad(E)=0.668 E(BOND)=89.968 E(ANGL)=53.646 | | E(DIHE)=89.103 E(IMPR)=12.504 E(VDW )=136.066 E(ELEC)=324.574 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=10.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2550.036 E(kin)=8170.157 temperature=498.353 | | Etotal =-10720.193 grad(E)=35.581 E(BOND)=2607.458 E(ANGL)=2310.739 | | E(DIHE)=1870.524 E(IMPR)=192.984 E(VDW )=294.134 E(ELEC)=-18088.360 | | E(HARM)=0.000 E(CDIH)=23.305 E(NCS )=0.000 E(NOE )=69.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.483 E(kin)=8198.551 temperature=500.085 | | Etotal =-10728.034 grad(E)=35.182 E(BOND)=2566.609 E(ANGL)=2315.813 | | E(DIHE)=1856.298 E(IMPR)=198.587 E(VDW )=318.183 E(ELEC)=-18077.737 | | E(HARM)=0.000 E(CDIH)=22.941 E(NCS )=0.000 E(NOE )=71.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.370 E(kin)=66.143 temperature=4.034 | | Etotal =76.459 grad(E)=0.466 E(BOND)=56.913 E(ANGL)=31.609 | | E(DIHE)=9.275 E(IMPR)=8.386 E(VDW )=19.155 E(ELEC)=42.141 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=6.856 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2085.607 E(kin)=8206.324 temperature=500.559 | | Etotal =-10291.932 grad(E)=35.677 E(BOND)=2623.469 E(ANGL)=2333.012 | | E(DIHE)=1931.201 E(IMPR)=195.788 E(VDW )=459.302 E(ELEC)=-17925.799 | | E(HARM)=0.000 E(CDIH)=21.792 E(NCS )=0.000 E(NOE )=69.303 | | 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 1500 steps ----------------------- | E(kin)+E(total)=555.740 E(kin)=55.556 temperature=3.389 | | Etotal =547.762 grad(E)=0.669 E(BOND)=89.688 E(ANGL)=53.155 | | E(DIHE)=88.719 E(IMPR)=12.400 E(VDW )=136.366 E(ELEC)=320.456 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=10.138 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2466.837 E(kin)=8185.109 temperature=499.265 | | Etotal =-10651.946 grad(E)=35.686 E(BOND)=2585.831 E(ANGL)=2296.719 | | E(DIHE)=1843.394 E(IMPR)=208.223 E(VDW )=201.299 E(ELEC)=-17884.239 | | E(HARM)=0.000 E(CDIH)=26.458 E(NCS )=0.000 E(NOE )=70.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2490.586 E(kin)=8188.147 temperature=499.450 | | Etotal =-10678.734 grad(E)=35.214 E(BOND)=2554.861 E(ANGL)=2303.086 | | E(DIHE)=1877.621 E(IMPR)=200.101 E(VDW )=237.192 E(ELEC)=-17947.143 | | E(HARM)=0.000 E(CDIH)=24.245 E(NCS )=0.000 E(NOE )=71.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.202 E(kin)=45.735 temperature=2.790 | | Etotal =61.313 grad(E)=0.279 E(BOND)=43.385 E(ANGL)=41.467 | | E(DIHE)=16.845 E(IMPR)=6.362 E(VDW )=39.603 E(ELEC)=99.093 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=4.931 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2098.671 E(kin)=8205.738 temperature=500.523 | | Etotal =-10304.409 grad(E)=35.662 E(BOND)=2621.256 E(ANGL)=2332.047 | | E(DIHE)=1929.472 E(IMPR)=195.927 E(VDW )=452.137 E(ELEC)=-17926.488 | | E(HARM)=0.000 E(CDIH)=21.872 E(NCS )=0.000 E(NOE )=69.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=551.433 E(kin)=55.360 temperature=3.377 | | Etotal =543.283 grad(E)=0.665 E(BOND)=89.399 E(ANGL)=53.082 | | E(DIHE)=87.841 E(IMPR)=12.275 E(VDW )=139.952 E(ELEC)=315.769 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=10.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2501.150 E(kin)=8112.227 temperature=494.819 | | Etotal =-10613.376 grad(E)=35.939 E(BOND)=2644.016 E(ANGL)=2375.458 | | E(DIHE)=1833.194 E(IMPR)=207.918 E(VDW )=304.970 E(ELEC)=-18074.506 | | E(HARM)=0.000 E(CDIH)=23.931 E(NCS )=0.000 E(NOE )=71.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.375 E(kin)=8200.605 temperature=500.210 | | Etotal =-10677.980 grad(E)=35.243 E(BOND)=2565.959 E(ANGL)=2303.716 | | E(DIHE)=1831.079 E(IMPR)=194.445 E(VDW )=245.639 E(ELEC)=-17902.239 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=62.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.969 E(kin)=43.689 temperature=2.665 | | Etotal =48.930 grad(E)=0.327 E(BOND)=41.094 E(ANGL)=37.081 | | E(DIHE)=9.918 E(IMPR)=10.480 E(VDW )=36.014 E(ELEC)=59.989 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=5.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2110.506 E(kin)=8205.578 temperature=500.513 | | Etotal =-10316.083 grad(E)=35.649 E(BOND)=2619.528 E(ANGL)=2331.161 | | E(DIHE)=1926.398 E(IMPR)=195.881 E(VDW )=445.684 E(ELEC)=-17925.730 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=69.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=546.744 E(kin)=55.040 temperature=3.357 | | Etotal =538.733 grad(E)=0.661 E(BOND)=88.813 E(ANGL)=52.886 | | E(DIHE)=88.153 E(IMPR)=12.226 E(VDW )=142.499 E(ELEC)=311.006 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=9.984 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2483.426 E(kin)=8130.506 temperature=495.934 | | Etotal =-10613.932 grad(E)=35.466 E(BOND)=2559.489 E(ANGL)=2347.862 | | E(DIHE)=1874.531 E(IMPR)=202.532 E(VDW )=312.835 E(ELEC)=-18013.725 | | E(HARM)=0.000 E(CDIH)=16.979 E(NCS )=0.000 E(NOE )=85.565 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2482.469 E(kin)=8194.348 temperature=499.828 | | Etotal =-10676.817 grad(E)=35.276 E(BOND)=2573.600 E(ANGL)=2321.682 | | E(DIHE)=1856.833 E(IMPR)=200.127 E(VDW )=343.019 E(ELEC)=-18062.328 | | E(HARM)=0.000 E(CDIH)=21.097 E(NCS )=0.000 E(NOE )=69.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.451 E(kin)=50.477 temperature=3.079 | | Etotal =55.835 grad(E)=0.401 E(BOND)=46.254 E(ANGL)=43.053 | | E(DIHE)=8.618 E(IMPR)=9.581 E(VDW )=31.761 E(ELEC)=34.583 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=7.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2121.777 E(kin)=8205.237 temperature=500.493 | | Etotal =-10327.014 grad(E)=35.637 E(BOND)=2618.136 E(ANGL)=2330.874 | | E(DIHE)=1924.290 E(IMPR)=196.010 E(VDW )=442.573 E(ELEC)=-17929.869 | | E(HARM)=0.000 E(CDIH)=21.811 E(NCS )=0.000 E(NOE )=69.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=542.172 E(kin)=54.941 temperature=3.351 | | Etotal =534.187 grad(E)=0.658 E(BOND)=88.179 E(ANGL)=52.640 | | E(DIHE)=87.635 E(IMPR)=12.176 E(VDW )=141.531 E(ELEC)=307.210 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=9.925 | | 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 665792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2451.635 E(kin)=8184.761 temperature=499.244 | | Etotal =-10636.396 grad(E)=35.268 E(BOND)=2581.854 E(ANGL)=2290.015 | | E(DIHE)=1831.584 E(IMPR)=193.230 E(VDW )=222.905 E(ELEC)=-17835.241 | | E(HARM)=0.000 E(CDIH)=19.351 E(NCS )=0.000 E(NOE )=59.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.713 E(kin)=8194.500 temperature=499.838 | | Etotal =-10645.213 grad(E)=35.318 E(BOND)=2582.091 E(ANGL)=2308.626 | | E(DIHE)=1858.405 E(IMPR)=199.516 E(VDW )=296.498 E(ELEC)=-17975.177 | | E(HARM)=0.000 E(CDIH)=22.276 E(NCS )=0.000 E(NOE )=62.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.688 E(kin)=40.525 temperature=2.472 | | Etotal =42.216 grad(E)=0.262 E(BOND)=34.607 E(ANGL)=35.283 | | E(DIHE)=11.434 E(IMPR)=8.185 E(VDW )=24.567 E(ELEC)=55.039 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=9.678 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2131.452 E(kin)=8204.922 temperature=500.473 | | Etotal =-10336.373 grad(E)=35.628 E(BOND)=2617.076 E(ANGL)=2330.220 | | E(DIHE)=1922.352 E(IMPR)=196.113 E(VDW )=438.277 E(ELEC)=-17931.202 | | E(HARM)=0.000 E(CDIH)=21.825 E(NCS )=0.000 E(NOE )=68.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=537.030 E(kin)=54.601 temperature=3.331 | | Etotal =529.061 grad(E)=0.652 E(BOND)=87.288 E(ANGL)=52.347 | | E(DIHE)=87.074 E(IMPR)=12.092 E(VDW )=141.664 E(ELEC)=302.902 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=9.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2523.670 E(kin)=8265.692 temperature=504.180 | | Etotal =-10789.362 grad(E)=34.690 E(BOND)=2477.056 E(ANGL)=2219.410 | | E(DIHE)=1851.154 E(IMPR)=197.579 E(VDW )=292.973 E(ELEC)=-17903.163 | | E(HARM)=0.000 E(CDIH)=14.154 E(NCS )=0.000 E(NOE )=61.474 | | 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)=-2452.802 E(kin)=8206.497 temperature=500.569 | | Etotal =-10659.299 grad(E)=35.317 E(BOND)=2582.738 E(ANGL)=2278.228 | | E(DIHE)=1846.515 E(IMPR)=200.749 E(VDW )=262.459 E(ELEC)=-17913.419 | | E(HARM)=0.000 E(CDIH)=19.392 E(NCS )=0.000 E(NOE )=64.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.387 E(kin)=50.192 temperature=3.062 | | Etotal =58.642 grad(E)=0.290 E(BOND)=35.364 E(ANGL)=49.839 | | E(DIHE)=8.288 E(IMPR)=8.613 E(VDW )=35.032 E(ELEC)=44.285 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=7.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2140.633 E(kin)=8204.967 temperature=500.476 | | Etotal =-10345.600 grad(E)=35.619 E(BOND)=2616.095 E(ANGL)=2328.734 | | E(DIHE)=1920.185 E(IMPR)=196.245 E(VDW )=433.253 E(ELEC)=-17930.694 | | E(HARM)=0.000 E(CDIH)=21.755 E(NCS )=0.000 E(NOE )=68.826 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=532.018 E(kin)=54.481 temperature=3.323 | | Etotal =524.310 grad(E)=0.646 E(BOND)=86.428 E(ANGL)=52.990 | | E(DIHE)=86.757 E(IMPR)=12.032 E(VDW )=142.788 E(ELEC)=298.652 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=9.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2343.227 E(kin)=8223.572 temperature=501.611 | | Etotal =-10566.799 grad(E)=35.229 E(BOND)=2582.954 E(ANGL)=2268.207 | | E(DIHE)=1866.529 E(IMPR)=185.597 E(VDW )=197.355 E(ELEC)=-17731.296 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=45.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2395.396 E(kin)=8175.050 temperature=498.651 | | Etotal =-10570.446 grad(E)=35.405 E(BOND)=2585.548 E(ANGL)=2265.710 | | E(DIHE)=1853.111 E(IMPR)=189.817 E(VDW )=230.292 E(ELEC)=-17775.772 | | E(HARM)=0.000 E(CDIH)=19.131 E(NCS )=0.000 E(NOE )=61.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.233 E(kin)=42.111 temperature=2.569 | | Etotal =65.075 grad(E)=0.216 E(BOND)=27.631 E(ANGL)=20.315 | | E(DIHE)=9.814 E(IMPR)=6.212 E(VDW )=21.993 E(ELEC)=70.145 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=8.860 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2147.710 E(kin)=8204.136 temperature=500.425 | | Etotal =-10351.845 grad(E)=35.613 E(BOND)=2615.246 E(ANGL)=2326.983 | | E(DIHE)=1918.322 E(IMPR)=196.067 E(VDW )=427.616 E(ELEC)=-17926.390 | | E(HARM)=0.000 E(CDIH)=21.682 E(NCS )=0.000 E(NOE )=68.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=526.368 E(kin)=54.398 temperature=3.318 | | Etotal =518.409 grad(E)=0.639 E(BOND)=85.491 E(ANGL)=53.373 | | E(DIHE)=86.266 E(IMPR)=11.955 E(VDW )=144.734 E(ELEC)=295.805 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=9.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2377.240 E(kin)=8247.677 temperature=503.081 | | Etotal =-10624.916 grad(E)=35.184 E(BOND)=2511.238 E(ANGL)=2318.268 | | E(DIHE)=1858.538 E(IMPR)=185.098 E(VDW )=280.439 E(ELEC)=-17857.612 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=65.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.574 E(kin)=8201.776 temperature=500.281 | | Etotal =-10555.350 grad(E)=35.537 E(BOND)=2608.078 E(ANGL)=2291.674 | | E(DIHE)=1858.762 E(IMPR)=188.355 E(VDW )=280.938 E(ELEC)=-17869.486 | | E(HARM)=0.000 E(CDIH)=20.865 E(NCS )=0.000 E(NOE )=65.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.160 E(kin)=45.908 temperature=2.800 | | Etotal =48.851 grad(E)=0.224 E(BOND)=37.427 E(ANGL)=27.648 | | E(DIHE)=9.622 E(IMPR)=5.019 E(VDW )=42.022 E(ELEC)=54.415 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=10.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2153.274 E(kin)=8204.072 temperature=500.421 | | Etotal =-10357.346 grad(E)=35.611 E(BOND)=2615.052 E(ANGL)=2326.029 | | E(DIHE)=1916.712 E(IMPR)=195.858 E(VDW )=423.651 E(ELEC)=-17924.852 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=68.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=520.291 E(kin)=54.187 temperature=3.305 | | Etotal =512.482 grad(E)=0.632 E(BOND)=84.560 E(ANGL)=53.152 | | E(DIHE)=85.654 E(IMPR)=11.887 E(VDW )=144.897 E(ELEC)=292.063 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=10.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2395.291 E(kin)=8188.838 temperature=499.492 | | Etotal =-10584.129 grad(E)=35.921 E(BOND)=2603.148 E(ANGL)=2332.075 | | E(DIHE)=1871.246 E(IMPR)=198.001 E(VDW )=212.295 E(ELEC)=-17886.090 | | E(HARM)=0.000 E(CDIH)=26.487 E(NCS )=0.000 E(NOE )=58.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.544 E(kin)=8200.578 temperature=500.208 | | Etotal =-10632.123 grad(E)=35.338 E(BOND)=2576.650 E(ANGL)=2291.111 | | E(DIHE)=1864.145 E(IMPR)=186.960 E(VDW )=256.195 E(ELEC)=-17891.657 | | E(HARM)=0.000 E(CDIH)=24.871 E(NCS )=0.000 E(NOE )=59.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.492 E(kin)=49.088 temperature=2.994 | | Etotal =57.213 grad(E)=0.304 E(BOND)=41.449 E(ANGL)=28.702 | | E(DIHE)=8.137 E(IMPR)=4.558 E(VDW )=22.781 E(ELEC)=34.255 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2160.597 E(kin)=8203.980 temperature=500.416 | | Etotal =-10364.577 grad(E)=35.604 E(BOND)=2614.042 E(ANGL)=2325.110 | | E(DIHE)=1915.329 E(IMPR)=195.624 E(VDW )=419.245 E(ELEC)=-17923.979 | | E(HARM)=0.000 E(CDIH)=21.745 E(NCS )=0.000 E(NOE )=68.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=515.362 E(kin)=54.062 temperature=3.298 | | Etotal =507.688 grad(E)=0.627 E(BOND)=83.936 E(ANGL)=52.950 | | E(DIHE)=84.947 E(IMPR)=11.839 E(VDW )=145.516 E(ELEC)=288.297 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=10.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2461.859 E(kin)=8209.069 temperature=500.726 | | Etotal =-10670.927 grad(E)=35.569 E(BOND)=2554.178 E(ANGL)=2349.396 | | E(DIHE)=1835.555 E(IMPR)=180.856 E(VDW )=257.293 E(ELEC)=-17946.404 | | E(HARM)=0.000 E(CDIH)=32.803 E(NCS )=0.000 E(NOE )=65.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2424.556 E(kin)=8205.384 temperature=500.501 | | Etotal =-10629.940 grad(E)=35.338 E(BOND)=2578.853 E(ANGL)=2324.734 | | E(DIHE)=1840.049 E(IMPR)=183.622 E(VDW )=224.644 E(ELEC)=-17874.540 | | E(HARM)=0.000 E(CDIH)=24.115 E(NCS )=0.000 E(NOE )=68.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.908 E(kin)=53.160 temperature=3.243 | | Etotal =60.738 grad(E)=0.335 E(BOND)=49.169 E(ANGL)=28.643 | | E(DIHE)=9.742 E(IMPR)=6.572 E(VDW )=24.380 E(ELEC)=42.042 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=13.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2167.365 E(kin)=8204.016 temperature=500.418 | | Etotal =-10371.381 grad(E)=35.597 E(BOND)=2613.140 E(ANGL)=2325.101 | | E(DIHE)=1913.399 E(IMPR)=195.316 E(VDW )=414.255 E(ELEC)=-17922.711 | | E(HARM)=0.000 E(CDIH)=21.805 E(NCS )=0.000 E(NOE )=68.315 | | 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 1950 steps ----------------------- | E(kin)+E(total)=510.441 E(kin)=54.040 temperature=3.296 | | Etotal =502.983 grad(E)=0.622 E(BOND)=83.412 E(ANGL)=52.468 | | E(DIHE)=84.706 E(IMPR)=11.886 E(VDW )=146.946 E(ELEC)=284.764 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=10.126 | | 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 666425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2347.297 E(kin)=8225.233 temperature=501.712 | | Etotal =-10572.530 grad(E)=35.271 E(BOND)=2560.149 E(ANGL)=2321.342 | | E(DIHE)=1858.098 E(IMPR)=192.538 E(VDW )=252.367 E(ELEC)=-17845.408 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=67.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.389 E(kin)=8182.137 temperature=499.083 | | Etotal =-10571.526 grad(E)=35.423 E(BOND)=2594.089 E(ANGL)=2328.479 | | E(DIHE)=1832.803 E(IMPR)=197.934 E(VDW )=263.183 E(ELEC)=-17877.354 | | E(HARM)=0.000 E(CDIH)=22.724 E(NCS )=0.000 E(NOE )=66.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.828 E(kin)=41.159 temperature=2.511 | | Etotal =53.205 grad(E)=0.143 E(BOND)=32.517 E(ANGL)=38.866 | | E(DIHE)=9.683 E(IMPR)=7.730 E(VDW )=14.146 E(ELEC)=37.811 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2172.916 E(kin)=8203.469 temperature=500.385 | | Etotal =-10376.384 grad(E)=35.593 E(BOND)=2612.663 E(ANGL)=2325.185 | | E(DIHE)=1911.384 E(IMPR)=195.382 E(VDW )=410.478 E(ELEC)=-17921.577 | | E(HARM)=0.000 E(CDIH)=21.828 E(NCS )=0.000 E(NOE )=68.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=505.265 E(kin)=53.864 temperature=3.286 | | Etotal =497.710 grad(E)=0.616 E(BOND)=82.577 E(ANGL)=52.174 | | E(DIHE)=84.595 E(IMPR)=11.807 E(VDW )=147.019 E(ELEC)=281.334 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5500 SELRPN: 0 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.00710 0.06165 -0.05919 ang. mom. [amu A/ps] : -92492.28122 63284.91616 190997.57150 kin. ener. [Kcal/mol] : 2.41705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 14588 exclusions, 5050 interactions(1-4) and 9538 GB exclusions NBONDS: found 666661 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)=-1084.236 E(kin)=8162.538 temperature=497.888 | | Etotal =-9246.774 grad(E)=34.765 E(BOND)=2508.435 E(ANGL)=2383.066 | | E(DIHE)=3096.830 E(IMPR)=269.554 E(VDW )=252.367 E(ELEC)=-17845.408 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=67.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1143.919 E(kin)=8275.300 temperature=504.766 | | Etotal =-9419.218 grad(E)=35.429 E(BOND)=2613.211 E(ANGL)=2316.488 | | E(DIHE)=2909.759 E(IMPR)=218.116 E(VDW )=218.840 E(ELEC)=-17814.679 | | E(HARM)=0.000 E(CDIH)=33.899 E(NCS )=0.000 E(NOE )=85.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1044.500 E(kin)=8209.269 temperature=500.738 | | Etotal =-9253.770 grad(E)=35.755 E(BOND)=2648.586 E(ANGL)=2366.946 | | E(DIHE)=2942.946 E(IMPR)=245.866 E(VDW )=278.033 E(ELEC)=-17833.089 | | E(HARM)=0.000 E(CDIH)=24.176 E(NCS )=0.000 E(NOE )=72.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.667 E(kin)=58.524 temperature=3.570 | | Etotal =76.293 grad(E)=0.296 E(BOND)=46.349 E(ANGL)=40.257 | | E(DIHE)=51.391 E(IMPR)=14.412 E(VDW )=24.606 E(ELEC)=39.798 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=7.776 | | 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 666878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1149.150 E(kin)=8331.013 temperature=508.164 | | Etotal =-9480.163 grad(E)=35.454 E(BOND)=2556.169 E(ANGL)=2339.140 | | E(DIHE)=2945.117 E(IMPR)=224.044 E(VDW )=215.506 E(ELEC)=-17834.415 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=59.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1213.309 E(kin)=8199.753 temperature=500.158 | | Etotal =-9413.063 grad(E)=35.568 E(BOND)=2608.450 E(ANGL)=2370.576 | | E(DIHE)=2913.544 E(IMPR)=224.545 E(VDW )=211.609 E(ELEC)=-17836.067 | | E(HARM)=0.000 E(CDIH)=24.897 E(NCS )=0.000 E(NOE )=69.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.150 E(kin)=58.379 temperature=3.561 | | Etotal =69.460 grad(E)=0.249 E(BOND)=51.499 E(ANGL)=36.788 | | E(DIHE)=10.655 E(IMPR)=8.758 E(VDW )=10.983 E(ELEC)=45.224 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=6.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1128.905 E(kin)=8204.511 temperature=500.448 | | Etotal =-9333.416 grad(E)=35.661 E(BOND)=2628.518 E(ANGL)=2368.761 | | E(DIHE)=2928.245 E(IMPR)=235.205 E(VDW )=244.821 E(ELEC)=-17834.578 | | E(HARM)=0.000 E(CDIH)=24.536 E(NCS )=0.000 E(NOE )=71.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.830 E(kin)=58.645 temperature=3.577 | | Etotal =108.010 grad(E)=0.289 E(BOND)=52.943 E(ANGL)=38.604 | | E(DIHE)=39.917 E(IMPR)=15.995 E(VDW )=38.289 E(ELEC)=42.624 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=7.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1133.088 E(kin)=8171.598 temperature=498.441 | | Etotal =-9304.687 grad(E)=35.884 E(BOND)=2630.737 E(ANGL)=2339.472 | | E(DIHE)=2891.999 E(IMPR)=247.064 E(VDW )=235.148 E(ELEC)=-17748.193 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=82.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1182.326 E(kin)=8192.290 temperature=499.703 | | Etotal =-9374.616 grad(E)=35.583 E(BOND)=2611.500 E(ANGL)=2381.892 | | E(DIHE)=2925.553 E(IMPR)=233.393 E(VDW )=225.066 E(ELEC)=-17844.636 | | E(HARM)=0.000 E(CDIH)=21.543 E(NCS )=0.000 E(NOE )=71.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.961 E(kin)=54.985 temperature=3.354 | | Etotal =64.260 grad(E)=0.276 E(BOND)=46.775 E(ANGL)=41.729 | | E(DIHE)=14.035 E(IMPR)=11.993 E(VDW )=18.016 E(ELEC)=60.000 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1146.712 E(kin)=8200.437 temperature=500.200 | | Etotal =-9347.149 grad(E)=35.635 E(BOND)=2622.845 E(ANGL)=2373.138 | | E(DIHE)=2927.348 E(IMPR)=234.601 E(VDW )=238.236 E(ELEC)=-17837.931 | | E(HARM)=0.000 E(CDIH)=23.538 E(NCS )=0.000 E(NOE )=71.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.885 E(kin)=57.739 temperature=3.522 | | Etotal =97.628 grad(E)=0.287 E(BOND)=51.597 E(ANGL)=40.153 | | E(DIHE)=33.609 E(IMPR)=14.807 E(VDW )=34.239 E(ELEC)=49.332 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=6.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1287.030 E(kin)=8181.130 temperature=499.022 | | Etotal =-9468.160 grad(E)=35.527 E(BOND)=2476.476 E(ANGL)=2445.195 | | E(DIHE)=2914.461 E(IMPR)=222.916 E(VDW )=237.106 E(ELEC)=-17843.991 | | E(HARM)=0.000 E(CDIH)=11.085 E(NCS )=0.000 E(NOE )=68.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1207.144 E(kin)=8215.805 temperature=501.137 | | Etotal =-9422.950 grad(E)=35.570 E(BOND)=2600.385 E(ANGL)=2381.233 | | E(DIHE)=2890.670 E(IMPR)=250.658 E(VDW )=206.111 E(ELEC)=-17848.374 | | E(HARM)=0.000 E(CDIH)=22.422 E(NCS )=0.000 E(NOE )=73.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.498 E(kin)=46.492 temperature=2.836 | | Etotal =78.555 grad(E)=0.241 E(BOND)=51.771 E(ANGL)=45.460 | | E(DIHE)=9.955 E(IMPR)=8.576 E(VDW )=19.213 E(ELEC)=68.520 | | E(HARM)=0.000 E(CDIH)=5.723 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1161.820 E(kin)=8204.279 temperature=500.434 | | Etotal =-9366.099 grad(E)=35.619 E(BOND)=2617.230 E(ANGL)=2375.162 | | E(DIHE)=2918.178 E(IMPR)=238.615 E(VDW )=230.205 E(ELEC)=-17840.542 | | E(HARM)=0.000 E(CDIH)=23.259 E(NCS )=0.000 E(NOE )=71.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.070 E(kin)=55.543 temperature=3.388 | | Etotal =98.835 grad(E)=0.278 E(BOND)=52.549 E(ANGL)=41.691 | | E(DIHE)=33.529 E(IMPR)=15.204 E(VDW )=34.132 E(ELEC)=54.950 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=7.839 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.00958 0.02395 0.06253 ang. mom. [amu A/ps] : -10782.57083-142458.25396-320502.08510 kin. ener. [Kcal/mol] : 1.50359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-1623.475 E(kin)=7730.589 temperature=471.541 | | Etotal =-9354.064 grad(E)=35.073 E(BOND)=2430.982 E(ANGL)=2515.620 | | E(DIHE)=2914.461 E(IMPR)=312.082 E(VDW )=237.106 E(ELEC)=-17843.991 | | E(HARM)=0.000 E(CDIH)=11.085 E(NCS )=0.000 E(NOE )=68.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1950.637 E(kin)=7767.344 temperature=473.782 | | Etotal =-9717.981 grad(E)=34.553 E(BOND)=2452.538 E(ANGL)=2237.598 | | E(DIHE)=2894.963 E(IMPR)=271.161 E(VDW )=240.141 E(ELEC)=-17921.939 | | E(HARM)=0.000 E(CDIH)=20.261 E(NCS )=0.000 E(NOE )=87.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1877.402 E(kin)=7827.453 temperature=477.449 | | Etotal =-9704.854 grad(E)=34.562 E(BOND)=2500.056 E(ANGL)=2273.504 | | E(DIHE)=2899.153 E(IMPR)=280.335 E(VDW )=263.918 E(ELEC)=-18016.755 | | E(HARM)=0.000 E(CDIH)=22.262 E(NCS )=0.000 E(NOE )=72.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.011 E(kin)=64.130 temperature=3.912 | | Etotal =109.444 grad(E)=0.199 E(BOND)=40.073 E(ANGL)=67.963 | | E(DIHE)=5.984 E(IMPR)=14.411 E(VDW )=49.446 E(ELEC)=78.892 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1911.338 E(kin)=7743.055 temperature=472.301 | | Etotal =-9654.393 grad(E)=34.949 E(BOND)=2545.495 E(ANGL)=2257.047 | | E(DIHE)=2921.863 E(IMPR)=256.361 E(VDW )=240.382 E(ELEC)=-17961.194 | | E(HARM)=0.000 E(CDIH)=29.349 E(NCS )=0.000 E(NOE )=56.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1926.168 E(kin)=7783.131 temperature=474.745 | | Etotal =-9709.299 grad(E)=34.569 E(BOND)=2492.458 E(ANGL)=2242.784 | | E(DIHE)=2908.150 E(IMPR)=260.113 E(VDW )=245.157 E(ELEC)=-17948.859 | | E(HARM)=0.000 E(CDIH)=23.391 E(NCS )=0.000 E(NOE )=67.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.858 E(kin)=32.092 temperature=1.958 | | Etotal =38.392 grad(E)=0.214 E(BOND)=52.326 E(ANGL)=29.276 | | E(DIHE)=10.636 E(IMPR)=4.704 E(VDW )=34.095 E(ELEC)=44.027 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=10.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1901.785 E(kin)=7805.292 temperature=476.097 | | Etotal =-9707.077 grad(E)=34.566 E(BOND)=2496.257 E(ANGL)=2258.144 | | E(DIHE)=2903.652 E(IMPR)=270.224 E(VDW )=254.537 E(ELEC)=-17982.807 | | E(HARM)=0.000 E(CDIH)=22.826 E(NCS )=0.000 E(NOE )=70.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.148 E(kin)=55.339 temperature=3.375 | | Etotal =82.042 grad(E)=0.207 E(BOND)=46.759 E(ANGL)=54.534 | | E(DIHE)=9.731 E(IMPR)=14.735 E(VDW )=43.494 E(ELEC)=72.344 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=9.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2008.302 E(kin)=7771.206 temperature=474.018 | | Etotal =-9779.509 grad(E)=34.759 E(BOND)=2514.563 E(ANGL)=2280.259 | | E(DIHE)=2890.754 E(IMPR)=252.909 E(VDW )=214.628 E(ELEC)=-18041.066 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=90.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1943.529 E(kin)=7799.496 temperature=475.744 | | Etotal =-9743.025 grad(E)=34.574 E(BOND)=2494.286 E(ANGL)=2263.333 | | E(DIHE)=2896.355 E(IMPR)=255.849 E(VDW )=272.424 E(ELEC)=-18028.006 | | E(HARM)=0.000 E(CDIH)=24.079 E(NCS )=0.000 E(NOE )=78.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.693 E(kin)=35.510 temperature=2.166 | | Etotal =50.101 grad(E)=0.170 E(BOND)=48.414 E(ANGL)=33.453 | | E(DIHE)=14.402 E(IMPR)=9.129 E(VDW )=19.465 E(ELEC)=34.435 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=14.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1915.699 E(kin)=7803.360 temperature=475.979 | | Etotal =-9719.060 grad(E)=34.569 E(BOND)=2495.600 E(ANGL)=2259.874 | | E(DIHE)=2901.219 E(IMPR)=265.432 E(VDW )=260.500 E(ELEC)=-17997.874 | | E(HARM)=0.000 E(CDIH)=23.244 E(NCS )=0.000 E(NOE )=72.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.877 E(kin)=49.693 temperature=3.031 | | Etotal =74.908 grad(E)=0.195 E(BOND)=47.326 E(ANGL)=48.597 | | E(DIHE)=12.004 E(IMPR)=14.780 E(VDW )=38.191 E(ELEC)=65.866 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=11.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2172.497 E(kin)=7709.949 temperature=470.282 | | Etotal =-9882.445 grad(E)=34.325 E(BOND)=2467.215 E(ANGL)=2280.082 | | E(DIHE)=2908.418 E(IMPR)=250.990 E(VDW )=302.994 E(ELEC)=-18196.317 | | E(HARM)=0.000 E(CDIH)=30.409 E(NCS )=0.000 E(NOE )=73.764 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2089.707 E(kin)=7805.239 temperature=476.094 | | Etotal =-9894.946 grad(E)=34.374 E(BOND)=2479.751 E(ANGL)=2205.011 | | E(DIHE)=2904.769 E(IMPR)=248.230 E(VDW )=226.145 E(ELEC)=-18056.733 | | E(HARM)=0.000 E(CDIH)=21.409 E(NCS )=0.000 E(NOE )=76.472 | | 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)=44.792 E(kin)=54.018 temperature=3.295 | | Etotal =64.360 grad(E)=0.252 E(BOND)=51.103 E(ANGL)=49.550 | | E(DIHE)=12.357 E(IMPR)=6.280 E(VDW )=34.374 E(ELEC)=51.269 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=8.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1959.201 E(kin)=7803.830 temperature=476.008 | | Etotal =-9763.031 grad(E)=34.520 E(BOND)=2491.638 E(ANGL)=2246.158 | | E(DIHE)=2902.107 E(IMPR)=261.132 E(VDW )=251.911 E(ELEC)=-18012.588 | | E(HARM)=0.000 E(CDIH)=22.785 E(NCS )=0.000 E(NOE )=73.827 | | 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 200 steps ----------------------- | E(kin)+E(total)=107.030 E(kin)=50.815 temperature=3.100 | | Etotal =105.093 grad(E)=0.227 E(BOND)=48.783 E(ANGL)=54.308 | | E(DIHE)=12.191 E(IMPR)=15.139 E(VDW )=40.132 E(ELEC)=67.531 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=11.238 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.04812 -0.01508 -0.05918 ang. mom. [amu A/ps] : 317663.96127 374526.10834 331721.14143 kin. ener. [Kcal/mol] : 1.98693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-2405.441 E(kin)=7366.298 temperature=449.320 | | Etotal =-9771.739 grad(E)=33.907 E(BOND)=2418.041 E(ANGL)=2339.565 | | E(DIHE)=2908.418 E(IMPR)=351.386 E(VDW )=302.994 E(ELEC)=-18196.317 | | E(HARM)=0.000 E(CDIH)=30.409 E(NCS )=0.000 E(NOE )=73.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2755.812 E(kin)=7440.645 temperature=453.855 | | Etotal =-10196.458 grad(E)=33.432 E(BOND)=2456.034 E(ANGL)=2102.687 | | E(DIHE)=2876.541 E(IMPR)=287.083 E(VDW )=228.771 E(ELEC)=-18241.947 | | E(HARM)=0.000 E(CDIH)=16.434 E(NCS )=0.000 E(NOE )=77.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.772 E(kin)=7422.182 temperature=452.729 | | Etotal =-9994.954 grad(E)=33.963 E(BOND)=2433.707 E(ANGL)=2156.943 | | E(DIHE)=2904.250 E(IMPR)=298.170 E(VDW )=275.657 E(ELEC)=-18152.034 | | E(HARM)=0.000 E(CDIH)=18.144 E(NCS )=0.000 E(NOE )=70.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.839 E(kin)=60.648 temperature=3.699 | | Etotal =134.698 grad(E)=0.431 E(BOND)=48.753 E(ANGL)=61.352 | | E(DIHE)=19.129 E(IMPR)=13.068 E(VDW )=23.242 E(ELEC)=64.620 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=10.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2876.092 E(kin)=7426.044 temperature=452.964 | | Etotal =-10302.136 grad(E)=33.327 E(BOND)=2385.872 E(ANGL)=2107.994 | | E(DIHE)=2908.010 E(IMPR)=284.722 E(VDW )=296.532 E(ELEC)=-18366.602 | | E(HARM)=0.000 E(CDIH)=19.673 E(NCS )=0.000 E(NOE )=61.661 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2841.928 E(kin)=7392.240 temperature=450.902 | | Etotal =-10234.168 grad(E)=33.686 E(BOND)=2402.940 E(ANGL)=2148.298 | | E(DIHE)=2887.513 E(IMPR)=290.443 E(VDW )=222.302 E(ELEC)=-18279.203 | | E(HARM)=0.000 E(CDIH)=20.596 E(NCS )=0.000 E(NOE )=72.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.886 E(kin)=48.397 temperature=2.952 | | Etotal =51.551 grad(E)=0.333 E(BOND)=39.881 E(ANGL)=38.662 | | E(DIHE)=9.859 E(IMPR)=6.629 E(VDW )=35.296 E(ELEC)=50.231 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=10.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2707.350 E(kin)=7407.211 temperature=451.816 | | Etotal =-10114.561 grad(E)=33.824 E(BOND)=2418.324 E(ANGL)=2152.620 | | E(DIHE)=2895.882 E(IMPR)=294.307 E(VDW )=248.980 E(ELEC)=-18215.619 | | E(HARM)=0.000 E(CDIH)=19.370 E(NCS )=0.000 E(NOE )=71.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.099 E(kin)=56.871 temperature=3.469 | | Etotal =157.182 grad(E)=0.409 E(BOND)=47.120 E(ANGL)=51.460 | | E(DIHE)=17.366 E(IMPR)=11.058 E(VDW )=40.059 E(ELEC)=85.979 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=10.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2961.807 E(kin)=7414.474 temperature=452.259 | | Etotal =-10376.281 grad(E)=33.571 E(BOND)=2376.070 E(ANGL)=2054.268 | | E(DIHE)=2912.392 E(IMPR)=283.085 E(VDW )=319.891 E(ELEC)=-18383.103 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=45.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2920.023 E(kin)=7388.675 temperature=450.685 | | Etotal =-10308.698 grad(E)=33.608 E(BOND)=2400.819 E(ANGL)=2119.391 | | E(DIHE)=2897.269 E(IMPR)=286.761 E(VDW )=311.632 E(ELEC)=-18405.138 | | E(HARM)=0.000 E(CDIH)=20.009 E(NCS )=0.000 E(NOE )=60.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.432 E(kin)=39.675 temperature=2.420 | | Etotal =49.587 grad(E)=0.142 E(BOND)=29.690 E(ANGL)=31.588 | | E(DIHE)=8.021 E(IMPR)=10.664 E(VDW )=23.658 E(ELEC)=26.173 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=7.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2778.241 E(kin)=7401.033 temperature=451.439 | | Etotal =-10179.274 grad(E)=33.752 E(BOND)=2412.489 E(ANGL)=2141.544 | | E(DIHE)=2896.344 E(IMPR)=291.792 E(VDW )=269.864 E(ELEC)=-18278.792 | | E(HARM)=0.000 E(CDIH)=19.583 E(NCS )=0.000 E(NOE )=67.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.510 E(kin)=52.510 temperature=3.203 | | Etotal =160.206 grad(E)=0.359 E(BOND)=42.920 E(ANGL)=48.408 | | E(DIHE)=14.931 E(IMPR)=11.492 E(VDW )=46.137 E(ELEC)=114.623 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=11.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2935.910 E(kin)=7395.620 temperature=451.109 | | Etotal =-10331.530 grad(E)=33.706 E(BOND)=2407.638 E(ANGL)=2059.341 | | E(DIHE)=2894.230 E(IMPR)=265.064 E(VDW )=392.823 E(ELEC)=-18440.876 | | E(HARM)=0.000 E(CDIH)=23.005 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)=-2926.539 E(kin)=7373.510 temperature=449.760 | | Etotal =-10300.049 grad(E)=33.682 E(BOND)=2403.258 E(ANGL)=2110.327 | | E(DIHE)=2891.558 E(IMPR)=282.792 E(VDW )=373.391 E(ELEC)=-18447.324 | | E(HARM)=0.000 E(CDIH)=19.034 E(NCS )=0.000 E(NOE )=66.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.772 E(kin)=35.080 temperature=2.140 | | Etotal =43.536 grad(E)=0.110 E(BOND)=23.490 E(ANGL)=33.160 | | E(DIHE)=12.374 E(IMPR)=9.414 E(VDW )=43.245 E(ELEC)=37.582 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2815.315 E(kin)=7394.152 temperature=451.019 | | Etotal =-10209.468 grad(E)=33.735 E(BOND)=2410.181 E(ANGL)=2133.740 | | E(DIHE)=2895.147 E(IMPR)=289.542 E(VDW )=295.745 E(ELEC)=-18320.925 | | E(HARM)=0.000 E(CDIH)=19.446 E(NCS )=0.000 E(NOE )=67.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.808 E(kin)=50.176 temperature=3.061 | | Etotal =149.861 grad(E)=0.317 E(BOND)=39.186 E(ANGL)=47.065 | | E(DIHE)=14.483 E(IMPR)=11.679 E(VDW )=63.825 E(ELEC)=124.629 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=10.188 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.01130 -0.01155 -0.02280 ang. mom. [amu A/ps] : -93365.37528-243149.98033-190879.95342 kin. ener. [Kcal/mol] : 0.25658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-3182.809 E(kin)=7029.600 temperature=428.783 | | Etotal =-10212.409 grad(E)=33.341 E(BOND)=2362.009 E(ANGL)=2118.065 | | E(DIHE)=2894.230 E(IMPR)=371.089 E(VDW )=392.823 E(ELEC)=-18440.876 | | E(HARM)=0.000 E(CDIH)=23.005 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 | ------------------------------------------------------------------------------- NBONDS: found 663275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3732.685 E(kin)=7022.706 temperature=428.362 | | Etotal =-10755.391 grad(E)=32.745 E(BOND)=2286.076 E(ANGL)=1970.924 | | E(DIHE)=2898.922 E(IMPR)=291.969 E(VDW )=285.533 E(ELEC)=-18565.714 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=62.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3486.942 E(kin)=7035.522 temperature=429.144 | | Etotal =-10522.464 grad(E)=33.009 E(BOND)=2310.526 E(ANGL)=2015.729 | | E(DIHE)=2890.862 E(IMPR)=326.798 E(VDW )=287.358 E(ELEC)=-18437.244 | | E(HARM)=0.000 E(CDIH)=15.334 E(NCS )=0.000 E(NOE )=68.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.999 E(kin)=45.954 temperature=2.803 | | Etotal =140.358 grad(E)=0.213 E(BOND)=35.770 E(ANGL)=45.807 | | E(DIHE)=6.755 E(IMPR)=20.844 E(VDW )=43.797 E(ELEC)=56.999 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=10.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3743.548 E(kin)=7041.868 temperature=429.531 | | Etotal =-10785.417 grad(E)=32.636 E(BOND)=2227.654 E(ANGL)=2002.609 | | E(DIHE)=2884.469 E(IMPR)=288.571 E(VDW )=412.818 E(ELEC)=-18677.631 | | E(HARM)=0.000 E(CDIH)=15.273 E(NCS )=0.000 E(NOE )=60.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3817.246 E(kin)=6969.072 temperature=425.091 | | Etotal =-10786.318 grad(E)=32.644 E(BOND)=2280.673 E(ANGL)=1980.402 | | E(DIHE)=2872.499 E(IMPR)=297.545 E(VDW )=315.396 E(ELEC)=-18608.470 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=61.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.543 E(kin)=46.920 temperature=2.862 | | Etotal =54.746 grad(E)=0.201 E(BOND)=41.998 E(ANGL)=37.717 | | E(DIHE)=9.321 E(IMPR)=14.119 E(VDW )=68.747 E(ELEC)=65.934 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3652.094 E(kin)=7002.297 temperature=427.117 | | Etotal =-10654.391 grad(E)=32.827 E(BOND)=2295.599 E(ANGL)=1998.066 | | E(DIHE)=2881.680 E(IMPR)=312.171 E(VDW )=301.377 E(ELEC)=-18522.857 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=64.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.312 E(kin)=57.101 temperature=3.483 | | Etotal =169.569 grad(E)=0.276 E(BOND)=41.766 E(ANGL)=45.524 | | E(DIHE)=12.270 E(IMPR)=23.040 E(VDW )=59.319 E(ELEC)=105.488 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=8.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3892.967 E(kin)=7026.084 temperature=428.568 | | Etotal =-10919.051 grad(E)=32.242 E(BOND)=2252.101 E(ANGL)=1946.998 | | E(DIHE)=2867.454 E(IMPR)=284.191 E(VDW )=271.668 E(ELEC)=-18621.716 | | E(HARM)=0.000 E(CDIH)=12.289 E(NCS )=0.000 E(NOE )=67.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3835.993 E(kin)=6985.125 temperature=426.070 | | Etotal =-10821.118 grad(E)=32.595 E(BOND)=2270.079 E(ANGL)=1984.913 | | E(DIHE)=2874.615 E(IMPR)=297.015 E(VDW )=350.788 E(ELEC)=-18680.205 | | E(HARM)=0.000 E(CDIH)=15.405 E(NCS )=0.000 E(NOE )=66.271 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.947 E(kin)=38.862 temperature=2.370 | | Etotal =41.949 grad(E)=0.274 E(BOND)=26.738 E(ANGL)=34.330 | | E(DIHE)=8.646 E(IMPR)=8.795 E(VDW )=37.208 E(ELEC)=25.545 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=7.402 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3713.394 E(kin)=6996.573 temperature=426.768 | | Etotal =-10709.967 grad(E)=32.750 E(BOND)=2287.093 E(ANGL)=1993.682 | | E(DIHE)=2879.325 E(IMPR)=307.119 E(VDW )=317.847 E(ELEC)=-18575.306 | | E(HARM)=0.000 E(CDIH)=14.967 E(NCS )=0.000 E(NOE )=65.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.560 E(kin)=52.370 temperature=3.194 | | Etotal =161.037 grad(E)=0.296 E(BOND)=39.319 E(ANGL)=42.578 | | E(DIHE)=11.678 E(IMPR)=20.754 E(VDW )=57.878 E(ELEC)=114.620 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=7.984 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3901.938 E(kin)=7002.675 temperature=427.140 | | Etotal =-10904.613 grad(E)=32.360 E(BOND)=2297.946 E(ANGL)=1944.830 | | E(DIHE)=2867.472 E(IMPR)=275.339 E(VDW )=358.988 E(ELEC)=-18735.303 | | E(HARM)=0.000 E(CDIH)=17.419 E(NCS )=0.000 E(NOE )=68.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3886.171 E(kin)=6968.078 temperature=425.030 | | Etotal =-10854.249 grad(E)=32.507 E(BOND)=2264.535 E(ANGL)=1960.198 | | E(DIHE)=2883.545 E(IMPR)=294.568 E(VDW )=335.993 E(ELEC)=-18674.969 | | E(HARM)=0.000 E(CDIH)=16.009 E(NCS )=0.000 E(NOE )=65.873 | | 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)=19.148 E(kin)=37.755 temperature=2.303 | | Etotal =42.601 grad(E)=0.303 E(BOND)=23.853 E(ANGL)=30.823 | | E(DIHE)=8.217 E(IMPR)=9.223 E(VDW )=25.824 E(ELEC)=39.173 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=9.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3756.588 E(kin)=6989.449 temperature=426.333 | | Etotal =-10746.037 grad(E)=32.689 E(BOND)=2281.453 E(ANGL)=1985.311 | | E(DIHE)=2880.380 E(IMPR)=303.982 E(VDW )=322.384 E(ELEC)=-18600.222 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=65.448 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.953 E(kin)=50.651 temperature=3.090 | | Etotal =154.294 grad(E)=0.316 E(BOND)=37.378 E(ANGL)=42.514 | | E(DIHE)=11.068 E(IMPR)=19.335 E(VDW )=52.353 E(ELEC)=109.997 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=8.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.07145 0.03353 0.00566 ang. mom. [amu A/ps] : 271642.92354 196169.24526 -98977.47206 kin. ener. [Kcal/mol] : 2.05797 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-4245.476 E(kin)=6540.278 temperature=398.935 | | Etotal =-10785.754 grad(E)=32.051 E(BOND)=2253.669 E(ANGL)=1997.831 | | E(DIHE)=2867.472 E(IMPR)=385.474 E(VDW )=358.988 E(ELEC)=-18735.303 | | E(HARM)=0.000 E(CDIH)=17.419 E(NCS )=0.000 E(NOE )=68.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4595.236 E(kin)=6559.054 temperature=400.081 | | Etotal =-11154.290 grad(E)=31.311 E(BOND)=2162.556 E(ANGL)=1876.817 | | E(DIHE)=2898.613 E(IMPR)=319.826 E(VDW )=298.212 E(ELEC)=-18814.798 | | E(HARM)=0.000 E(CDIH)=21.227 E(NCS )=0.000 E(NOE )=83.257 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4459.229 E(kin)=6600.129 temperature=402.586 | | Etotal =-11059.358 grad(E)=31.650 E(BOND)=2197.903 E(ANGL)=1899.083 | | E(DIHE)=2886.312 E(IMPR)=331.386 E(VDW )=333.269 E(ELEC)=-18790.244 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=67.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.970 E(kin)=48.830 temperature=2.978 | | Etotal =100.902 grad(E)=0.201 E(BOND)=34.272 E(ANGL)=36.648 | | E(DIHE)=12.184 E(IMPR)=19.379 E(VDW )=19.792 E(ELEC)=56.629 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4794.824 E(kin)=6596.531 temperature=402.367 | | Etotal =-11391.354 grad(E)=31.051 E(BOND)=2139.086 E(ANGL)=1898.033 | | E(DIHE)=2867.807 E(IMPR)=303.217 E(VDW )=398.095 E(ELEC)=-19087.019 | | E(HARM)=0.000 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=74.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4677.871 E(kin)=6583.709 temperature=401.585 | | Etotal =-11261.581 grad(E)=31.388 E(BOND)=2172.174 E(ANGL)=1870.676 | | E(DIHE)=2880.538 E(IMPR)=308.308 E(VDW )=380.049 E(ELEC)=-18961.723 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=72.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.069 E(kin)=29.119 temperature=1.776 | | Etotal =75.130 grad(E)=0.207 E(BOND)=28.497 E(ANGL)=20.707 | | E(DIHE)=6.121 E(IMPR)=7.836 E(VDW )=44.626 E(ELEC)=102.134 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4568.550 E(kin)=6591.919 temperature=402.085 | | Etotal =-11160.469 grad(E)=31.519 E(BOND)=2185.038 E(ANGL)=1884.879 | | E(DIHE)=2883.425 E(IMPR)=319.847 E(VDW )=356.659 E(ELEC)=-18875.983 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=69.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.607 E(kin)=41.031 temperature=2.503 | | Etotal =134.671 grad(E)=0.243 E(BOND)=34.041 E(ANGL)=32.980 | | E(DIHE)=10.065 E(IMPR)=18.752 E(VDW )=41.698 E(ELEC)=119.039 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=7.607 | | 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 668759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4751.339 E(kin)=6549.298 temperature=399.486 | | Etotal =-11300.637 grad(E)=31.089 E(BOND)=2097.064 E(ANGL)=1886.216 | | E(DIHE)=2892.764 E(IMPR)=308.635 E(VDW )=445.807 E(ELEC)=-19011.304 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=66.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4803.943 E(kin)=6550.939 temperature=399.586 | | Etotal =-11354.882 grad(E)=31.197 E(BOND)=2155.350 E(ANGL)=1835.624 | | E(DIHE)=2891.788 E(IMPR)=310.566 E(VDW )=408.646 E(ELEC)=-19039.112 | | E(HARM)=0.000 E(CDIH)=14.892 E(NCS )=0.000 E(NOE )=67.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.319 E(kin)=34.054 temperature=2.077 | | Etotal =41.634 grad(E)=0.148 E(BOND)=30.746 E(ANGL)=37.482 | | E(DIHE)=9.149 E(IMPR)=9.734 E(VDW )=17.699 E(ELEC)=21.547 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=5.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4647.014 E(kin)=6578.259 temperature=401.252 | | Etotal =-11225.273 grad(E)=31.412 E(BOND)=2175.142 E(ANGL)=1868.461 | | E(DIHE)=2886.213 E(IMPR)=316.753 E(VDW )=373.988 E(ELEC)=-18930.360 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=69.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.231 E(kin)=43.383 temperature=2.646 | | Etotal =145.148 grad(E)=0.264 E(BOND)=35.826 E(ANGL)=41.624 | | E(DIHE)=10.534 E(IMPR)=16.886 E(VDW )=43.176 E(ELEC)=124.560 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4773.443 E(kin)=6557.137 temperature=399.964 | | Etotal =-11330.580 grad(E)=31.224 E(BOND)=2138.459 E(ANGL)=1862.825 | | E(DIHE)=2895.951 E(IMPR)=319.470 E(VDW )=378.796 E(ELEC)=-19001.616 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=62.929 | | 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)=-4756.807 E(kin)=6561.475 temperature=400.228 | | Etotal =-11318.281 grad(E)=31.277 E(BOND)=2158.039 E(ANGL)=1876.932 | | E(DIHE)=2889.453 E(IMPR)=333.681 E(VDW )=412.847 E(ELEC)=-19072.678 | | E(HARM)=0.000 E(CDIH)=15.525 E(NCS )=0.000 E(NOE )=67.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.293 E(kin)=29.953 temperature=1.827 | | Etotal =31.697 grad(E)=0.162 E(BOND)=31.453 E(ANGL)=35.991 | | E(DIHE)=8.544 E(IMPR)=12.290 E(VDW )=18.010 E(ELEC)=47.844 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4674.462 E(kin)=6574.063 temperature=400.996 | | Etotal =-11248.525 grad(E)=31.378 E(BOND)=2170.866 E(ANGL)=1870.578 | | E(DIHE)=2887.023 E(IMPR)=320.985 E(VDW )=383.703 E(ELEC)=-18965.939 | | E(HARM)=0.000 E(CDIH)=15.513 E(NCS )=0.000 E(NOE )=68.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.675 E(kin)=41.094 temperature=2.507 | | Etotal =132.944 grad(E)=0.249 E(BOND)=35.564 E(ANGL)=40.456 | | E(DIHE)=10.171 E(IMPR)=17.474 E(VDW )=41.980 E(ELEC)=126.516 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.06082 0.02892 -0.04680 ang. mom. [amu A/ps] : -56781.18541 132252.42239 -39151.67910 kin. ener. [Kcal/mol] : 2.21047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-5008.517 E(kin)=6178.662 temperature=376.878 | | Etotal =-11187.179 grad(E)=31.059 E(BOND)=2100.146 E(ANGL)=1916.751 | | E(DIHE)=2895.951 E(IMPR)=447.258 E(VDW )=378.796 E(ELEC)=-19001.616 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=62.929 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5664.085 E(kin)=6202.963 temperature=378.360 | | Etotal =-11867.049 grad(E)=29.927 E(BOND)=1976.283 E(ANGL)=1810.871 | | E(DIHE)=2876.981 E(IMPR)=325.562 E(VDW )=518.993 E(ELEC)=-19448.998 | | E(HARM)=0.000 E(CDIH)=12.126 E(NCS )=0.000 E(NOE )=61.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5403.098 E(kin)=6227.282 temperature=379.844 | | Etotal =-11630.380 grad(E)=30.536 E(BOND)=2063.779 E(ANGL)=1828.290 | | E(DIHE)=2882.748 E(IMPR)=368.589 E(VDW )=398.273 E(ELEC)=-19257.032 | | E(HARM)=0.000 E(CDIH)=14.515 E(NCS )=0.000 E(NOE )=70.460 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.501 E(kin)=55.626 temperature=3.393 | | Etotal =176.862 grad(E)=0.349 E(BOND)=40.655 E(ANGL)=41.067 | | E(DIHE)=10.596 E(IMPR)=29.008 E(VDW )=69.312 E(ELEC)=161.652 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=4.924 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5720.369 E(kin)=6113.481 temperature=372.902 | | Etotal =-11833.850 grad(E)=30.650 E(BOND)=2028.526 E(ANGL)=1765.973 | | E(DIHE)=2901.375 E(IMPR)=333.701 E(VDW )=560.406 E(ELEC)=-19512.658 | | E(HARM)=0.000 E(CDIH)=21.290 E(NCS )=0.000 E(NOE )=67.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5690.167 E(kin)=6155.655 temperature=375.475 | | Etotal =-11845.823 grad(E)=30.176 E(BOND)=2032.375 E(ANGL)=1749.699 | | E(DIHE)=2889.319 E(IMPR)=330.932 E(VDW )=504.663 E(ELEC)=-19433.196 | | E(HARM)=0.000 E(CDIH)=14.850 E(NCS )=0.000 E(NOE )=65.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.812 E(kin)=44.213 temperature=2.697 | | Etotal =49.102 grad(E)=0.360 E(BOND)=36.222 E(ANGL)=30.969 | | E(DIHE)=10.038 E(IMPR)=8.409 E(VDW )=24.898 E(ELEC)=51.123 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=7.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5546.633 E(kin)=6191.468 temperature=377.659 | | Etotal =-11738.101 grad(E)=30.356 E(BOND)=2048.077 E(ANGL)=1788.994 | | E(DIHE)=2886.033 E(IMPR)=349.760 E(VDW )=451.468 E(ELEC)=-19345.114 | | E(HARM)=0.000 E(CDIH)=14.683 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.228 E(kin)=61.702 temperature=3.764 | | Etotal =168.670 grad(E)=0.398 E(BOND)=41.581 E(ANGL)=53.544 | | E(DIHE)=10.831 E(IMPR)=28.471 E(VDW )=74.443 E(ELEC)=148.764 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=6.815 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5789.913 E(kin)=6120.773 temperature=373.347 | | Etotal =-11910.686 grad(E)=30.228 E(BOND)=1991.519 E(ANGL)=1756.720 | | E(DIHE)=2861.147 E(IMPR)=345.905 E(VDW )=496.885 E(ELEC)=-19459.260 | | E(HARM)=0.000 E(CDIH)=23.510 E(NCS )=0.000 E(NOE )=72.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5801.025 E(kin)=6155.929 temperature=375.491 | | Etotal =-11956.954 grad(E)=30.001 E(BOND)=2013.607 E(ANGL)=1738.882 | | E(DIHE)=2873.538 E(IMPR)=332.108 E(VDW )=531.131 E(ELEC)=-19534.040 | | E(HARM)=0.000 E(CDIH)=16.898 E(NCS )=0.000 E(NOE )=70.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.216 E(kin)=41.641 temperature=2.540 | | Etotal =43.154 grad(E)=0.275 E(BOND)=39.677 E(ANGL)=30.606 | | E(DIHE)=14.084 E(IMPR)=4.757 E(VDW )=33.307 E(ELEC)=47.633 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=8.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5631.430 E(kin)=6179.622 temperature=376.937 | | Etotal =-11811.052 grad(E)=30.238 E(BOND)=2036.587 E(ANGL)=1772.290 | | E(DIHE)=2881.868 E(IMPR)=343.876 E(VDW )=478.022 E(ELEC)=-19408.089 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=68.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.576 E(kin)=58.281 temperature=3.555 | | Etotal =173.870 grad(E)=0.398 E(BOND)=44.062 E(ANGL)=52.741 | | E(DIHE)=13.380 E(IMPR)=24.843 E(VDW )=73.990 E(ELEC)=153.108 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=7.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5808.897 E(kin)=6149.960 temperature=375.127 | | Etotal =-11958.857 grad(E)=30.159 E(BOND)=1990.251 E(ANGL)=1739.381 | | E(DIHE)=2876.826 E(IMPR)=305.129 E(VDW )=466.877 E(ELEC)=-19433.418 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=80.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5804.146 E(kin)=6151.384 temperature=375.214 | | Etotal =-11955.530 grad(E)=29.971 E(BOND)=2007.517 E(ANGL)=1749.930 | | E(DIHE)=2860.897 E(IMPR)=326.715 E(VDW )=478.264 E(ELEC)=-19463.472 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=69.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.713 E(kin)=41.871 temperature=2.554 | | Etotal =44.474 grad(E)=0.299 E(BOND)=36.518 E(ANGL)=31.118 | | E(DIHE)=10.328 E(IMPR)=8.867 E(VDW )=12.199 E(ELEC)=32.683 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=6.199 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5674.609 E(kin)=6172.563 temperature=376.506 | | Etotal =-11847.172 grad(E)=30.171 E(BOND)=2029.319 E(ANGL)=1766.700 | | E(DIHE)=2876.625 E(IMPR)=339.586 E(VDW )=478.083 E(ELEC)=-19421.935 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=69.013 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.356 E(kin)=55.994 temperature=3.415 | | Etotal =164.564 grad(E)=0.393 E(BOND)=44.135 E(ANGL)=49.214 | | E(DIHE)=15.601 E(IMPR)=23.190 E(VDW )=64.367 E(ELEC)=135.734 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=7.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.00594 -0.01799 0.01229 ang. mom. [amu A/ps] : 61095.98215 24378.80082-272950.67102 kin. ener. [Kcal/mol] : 0.16762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-6026.053 E(kin)=5798.625 temperature=353.697 | | Etotal =-11824.679 grad(E)=30.068 E(BOND)=1953.638 E(ANGL)=1788.121 | | E(DIHE)=2876.826 E(IMPR)=427.181 E(VDW )=466.877 E(ELEC)=-19433.418 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=80.181 | | 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 678462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6563.156 E(kin)=5745.672 temperature=350.467 | | Etotal =-12308.828 grad(E)=29.399 E(BOND)=1967.686 E(ANGL)=1616.984 | | E(DIHE)=2878.397 E(IMPR)=348.499 E(VDW )=482.459 E(ELEC)=-19681.181 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=61.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6387.931 E(kin)=5803.564 temperature=353.998 | | Etotal =-12191.495 grad(E)=29.572 E(BOND)=2007.831 E(ANGL)=1667.515 | | E(DIHE)=2870.188 E(IMPR)=340.916 E(VDW )=444.441 E(ELEC)=-19606.014 | | E(HARM)=0.000 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=67.563 | | 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)=170.633 E(kin)=65.207 temperature=3.977 | | Etotal =142.754 grad(E)=0.424 E(BOND)=40.618 E(ANGL)=48.677 | | E(DIHE)=11.287 E(IMPR)=16.240 E(VDW )=19.603 E(ELEC)=67.072 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=6.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6692.519 E(kin)=5752.858 temperature=350.905 | | Etotal =-12445.377 grad(E)=28.795 E(BOND)=1914.461 E(ANGL)=1561.658 | | E(DIHE)=2897.124 E(IMPR)=312.097 E(VDW )=532.451 E(ELEC)=-19740.660 | | E(HARM)=0.000 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=65.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6642.977 E(kin)=5752.525 temperature=350.885 | | Etotal =-12395.502 grad(E)=29.208 E(BOND)=1974.461 E(ANGL)=1608.635 | | E(DIHE)=2888.378 E(IMPR)=327.919 E(VDW )=514.861 E(ELEC)=-19792.615 | | E(HARM)=0.000 E(CDIH)=16.416 E(NCS )=0.000 E(NOE )=66.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.761 E(kin)=41.689 temperature=2.543 | | Etotal =59.803 grad(E)=0.416 E(BOND)=31.381 E(ANGL)=36.879 | | E(DIHE)=8.502 E(IMPR)=14.658 E(VDW )=16.964 E(ELEC)=40.834 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=6.402 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6515.454 E(kin)=5778.044 temperature=352.442 | | Etotal =-12293.498 grad(E)=29.390 E(BOND)=1991.146 E(ANGL)=1638.075 | | E(DIHE)=2879.283 E(IMPR)=334.418 E(VDW )=479.651 E(ELEC)=-19699.314 | | E(HARM)=0.000 E(CDIH)=16.241 E(NCS )=0.000 E(NOE )=67.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.642 E(kin)=60.384 temperature=3.683 | | Etotal =149.607 grad(E)=0.458 E(BOND)=39.946 E(ANGL)=52.263 | | E(DIHE)=13.512 E(IMPR)=16.779 E(VDW )=39.696 E(ELEC)=108.573 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6706.158 E(kin)=5755.680 temperature=351.078 | | Etotal =-12461.838 grad(E)=28.732 E(BOND)=1953.054 E(ANGL)=1590.004 | | E(DIHE)=2878.429 E(IMPR)=317.552 E(VDW )=624.499 E(ELEC)=-19904.371 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=67.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6699.379 E(kin)=5739.638 temperature=350.099 | | Etotal =-12439.016 grad(E)=29.145 E(BOND)=1978.102 E(ANGL)=1600.351 | | E(DIHE)=2880.555 E(IMPR)=320.862 E(VDW )=580.149 E(ELEC)=-19877.322 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=66.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.433 E(kin)=39.665 temperature=2.419 | | Etotal =49.043 grad(E)=0.296 E(BOND)=34.405 E(ANGL)=32.336 | | E(DIHE)=9.596 E(IMPR)=11.906 E(VDW )=46.831 E(ELEC)=64.779 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=5.012 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6576.762 E(kin)=5765.242 temperature=351.661 | | Etotal =-12342.004 grad(E)=29.308 E(BOND)=1986.798 E(ANGL)=1625.500 | | E(DIHE)=2879.707 E(IMPR)=329.899 E(VDW )=513.150 E(ELEC)=-19758.650 | | E(HARM)=0.000 E(CDIH)=14.837 E(NCS )=0.000 E(NOE )=66.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.652 E(kin)=57.298 temperature=3.495 | | Etotal =142.930 grad(E)=0.427 E(BOND)=38.680 E(ANGL)=49.857 | | E(DIHE)=12.360 E(IMPR)=16.606 E(VDW )=63.451 E(ELEC)=127.667 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=6.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6773.582 E(kin)=5741.704 temperature=350.225 | | Etotal =-12515.286 grad(E)=29.076 E(BOND)=1952.366 E(ANGL)=1655.656 | | E(DIHE)=2869.103 E(IMPR)=328.388 E(VDW )=500.403 E(ELEC)=-19902.184 | | E(HARM)=0.000 E(CDIH)=17.255 E(NCS )=0.000 E(NOE )=63.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6753.665 E(kin)=5746.592 temperature=350.523 | | Etotal =-12500.257 grad(E)=29.128 E(BOND)=1974.698 E(ANGL)=1626.145 | | E(DIHE)=2877.890 E(IMPR)=324.088 E(VDW )=562.070 E(ELEC)=-19940.927 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=63.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.815 E(kin)=33.144 temperature=2.022 | | Etotal =41.330 grad(E)=0.270 E(BOND)=29.075 E(ANGL)=30.975 | | E(DIHE)=5.240 E(IMPR)=9.485 E(VDW )=38.507 E(ELEC)=28.238 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6620.988 E(kin)=5760.579 temperature=351.376 | | Etotal =-12381.567 grad(E)=29.263 E(BOND)=1983.773 E(ANGL)=1625.662 | | E(DIHE)=2879.253 E(IMPR)=328.447 E(VDW )=525.380 E(ELEC)=-19804.219 | | E(HARM)=0.000 E(CDIH)=14.104 E(NCS )=0.000 E(NOE )=66.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.173 E(kin)=52.935 temperature=3.229 | | Etotal =142.984 grad(E)=0.401 E(BOND)=36.890 E(ANGL)=45.872 | | E(DIHE)=11.048 E(IMPR)=15.351 E(VDW )=61.959 E(ELEC)=136.577 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=5.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.00576 0.04201 0.04594 ang. mom. [amu A/ps] : 85509.65592 -70039.49799 38422.36946 kin. ener. [Kcal/mol] : 1.28449 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-7076.175 E(kin)=5291.892 temperature=322.788 | | Etotal =-12368.067 grad(E)=29.113 E(BOND)=1916.385 E(ANGL)=1707.501 | | E(DIHE)=2869.103 E(IMPR)=459.743 E(VDW )=500.403 E(ELEC)=-19902.184 | | E(HARM)=0.000 E(CDIH)=17.255 E(NCS )=0.000 E(NOE )=63.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7597.090 E(kin)=5412.900 temperature=330.169 | | Etotal =-13009.990 grad(E)=27.990 E(BOND)=1838.460 E(ANGL)=1503.205 | | E(DIHE)=2864.683 E(IMPR)=307.270 E(VDW )=506.027 E(ELEC)=-20112.367 | | E(HARM)=0.000 E(CDIH)=17.197 E(NCS )=0.000 E(NOE )=65.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7353.334 E(kin)=5394.158 temperature=329.026 | | Etotal =-12747.492 grad(E)=28.519 E(BOND)=1906.282 E(ANGL)=1568.714 | | E(DIHE)=2872.294 E(IMPR)=329.503 E(VDW )=483.074 E(ELEC)=-19981.758 | | E(HARM)=0.000 E(CDIH)=12.435 E(NCS )=0.000 E(NOE )=61.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.642 E(kin)=49.276 temperature=3.006 | | Etotal =177.364 grad(E)=0.327 E(BOND)=41.251 E(ANGL)=48.501 | | E(DIHE)=8.583 E(IMPR)=35.092 E(VDW )=12.886 E(ELEC)=75.726 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=6.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7580.367 E(kin)=5368.975 temperature=327.490 | | Etotal =-12949.343 grad(E)=28.136 E(BOND)=1896.799 E(ANGL)=1468.790 | | E(DIHE)=2862.635 E(IMPR)=342.407 E(VDW )=631.315 E(ELEC)=-20228.373 | | E(HARM)=0.000 E(CDIH)=15.779 E(NCS )=0.000 E(NOE )=61.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7592.962 E(kin)=5325.347 temperature=324.829 | | Etotal =-12918.309 grad(E)=28.212 E(BOND)=1887.205 E(ANGL)=1518.609 | | E(DIHE)=2876.834 E(IMPR)=312.099 E(VDW )=580.167 E(ELEC)=-20171.271 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=64.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.846 E(kin)=37.211 temperature=2.270 | | Etotal =38.293 grad(E)=0.202 E(BOND)=31.358 E(ANGL)=21.888 | | E(DIHE)=10.502 E(IMPR)=10.212 E(VDW )=35.334 E(ELEC)=23.683 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7473.148 E(kin)=5359.752 temperature=326.927 | | Etotal =-12832.901 grad(E)=28.366 E(BOND)=1896.743 E(ANGL)=1543.662 | | E(DIHE)=2874.564 E(IMPR)=320.801 E(VDW )=531.620 E(ELEC)=-20076.514 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=63.099 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.072 E(kin)=55.589 temperature=3.391 | | Etotal =154.132 grad(E)=0.312 E(BOND)=37.861 E(ANGL)=45.204 | | E(DIHE)=9.856 E(IMPR)=27.269 E(VDW )=55.354 E(ELEC)=110.120 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=5.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7759.360 E(kin)=5302.554 temperature=323.438 | | Etotal =-13061.914 grad(E)=28.031 E(BOND)=1913.642 E(ANGL)=1505.504 | | E(DIHE)=2904.532 E(IMPR)=308.940 E(VDW )=683.577 E(ELEC)=-20448.592 | | E(HARM)=0.000 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=55.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7706.640 E(kin)=5348.589 temperature=326.246 | | Etotal =-13055.229 grad(E)=28.073 E(BOND)=1879.593 E(ANGL)=1492.066 | | E(DIHE)=2879.964 E(IMPR)=326.018 E(VDW )=641.858 E(ELEC)=-20354.775 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=63.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.920 E(kin)=28.477 temperature=1.737 | | Etotal =45.130 grad(E)=0.134 E(BOND)=22.967 E(ANGL)=22.646 | | E(DIHE)=12.977 E(IMPR)=15.106 E(VDW )=31.672 E(ELEC)=55.648 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=7.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7550.979 E(kin)=5356.031 temperature=326.700 | | Etotal =-12907.010 grad(E)=28.268 E(BOND)=1891.026 E(ANGL)=1526.463 | | E(DIHE)=2876.364 E(IMPR)=322.540 E(VDW )=568.366 E(ELEC)=-20169.268 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=63.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.178 E(kin)=48.560 temperature=2.962 | | Etotal =165.835 grad(E)=0.300 E(BOND)=34.595 E(ANGL)=46.095 | | E(DIHE)=11.286 E(IMPR)=24.038 E(VDW )=71.257 E(ELEC)=162.243 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=6.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7796.875 E(kin)=5352.186 temperature=326.466 | | Etotal =-13149.061 grad(E)=27.909 E(BOND)=1887.125 E(ANGL)=1491.974 | | E(DIHE)=2883.285 E(IMPR)=302.930 E(VDW )=646.948 E(ELEC)=-20448.158 | | E(HARM)=0.000 E(CDIH)=19.391 E(NCS )=0.000 E(NOE )=67.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7733.145 E(kin)=5333.987 temperature=325.356 | | Etotal =-13067.133 grad(E)=28.042 E(BOND)=1875.156 E(ANGL)=1517.937 | | E(DIHE)=2899.770 E(IMPR)=306.347 E(VDW )=647.101 E(ELEC)=-20389.491 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=61.187 | | 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)=27.229 E(kin)=30.924 temperature=1.886 | | Etotal =44.829 grad(E)=0.132 E(BOND)=21.754 E(ANGL)=20.307 | | E(DIHE)=8.766 E(IMPR)=8.777 E(VDW )=22.161 E(ELEC)=48.210 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7596.520 E(kin)=5350.520 temperature=326.364 | | Etotal =-12947.041 grad(E)=28.211 E(BOND)=1887.059 E(ANGL)=1524.331 | | E(DIHE)=2882.215 E(IMPR)=318.492 E(VDW )=588.050 E(ELEC)=-20224.324 | | E(HARM)=0.000 E(CDIH)=14.312 E(NCS )=0.000 E(NOE )=62.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.688 E(kin)=45.812 temperature=2.794 | | Etotal =161.045 grad(E)=0.285 E(BOND)=32.606 E(ANGL)=41.356 | | E(DIHE)=14.746 E(IMPR)=22.401 E(VDW )=71.367 E(ELEC)=171.513 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.00637 -0.01078 0.02436 ang. mom. [amu A/ps] : -27303.65322 52008.83502 192719.22811 kin. ener. [Kcal/mol] : 0.24649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-8115.265 E(kin)=4901.815 temperature=298.995 | | Etotal =-13017.081 grad(E)=28.062 E(BOND)=1855.628 E(ANGL)=1536.536 | | E(DIHE)=2883.285 E(IMPR)=421.845 E(VDW )=646.948 E(ELEC)=-20448.158 | | E(HARM)=0.000 E(CDIH)=19.391 E(NCS )=0.000 E(NOE )=67.444 | | 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 692244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8464.225 E(kin)=4973.306 temperature=303.355 | | Etotal =-13437.531 grad(E)=27.285 E(BOND)=1805.765 E(ANGL)=1449.068 | | E(DIHE)=2910.785 E(IMPR)=283.573 E(VDW )=652.730 E(ELEC)=-20619.259 | | E(HARM)=0.000 E(CDIH)=15.571 E(NCS )=0.000 E(NOE )=64.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8350.233 E(kin)=4962.385 temperature=302.689 | | Etotal =-13312.618 grad(E)=27.281 E(BOND)=1814.172 E(ANGL)=1438.518 | | E(DIHE)=2903.155 E(IMPR)=320.047 E(VDW )=659.476 E(ELEC)=-20530.466 | | E(HARM)=0.000 E(CDIH)=13.815 E(NCS )=0.000 E(NOE )=68.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.961 E(kin)=42.033 temperature=2.564 | | Etotal =96.509 grad(E)=0.239 E(BOND)=29.479 E(ANGL)=32.668 | | E(DIHE)=7.361 E(IMPR)=20.197 E(VDW )=27.652 E(ELEC)=60.697 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=2.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8696.748 E(kin)=4979.941 temperature=303.760 | | Etotal =-13676.689 grad(E)=26.817 E(BOND)=1770.678 E(ANGL)=1386.379 | | E(DIHE)=2892.481 E(IMPR)=280.656 E(VDW )=698.942 E(ELEC)=-20774.345 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=56.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8595.460 E(kin)=4947.108 temperature=301.757 | | Etotal =-13542.567 grad(E)=26.957 E(BOND)=1791.673 E(ANGL)=1388.349 | | E(DIHE)=2889.360 E(IMPR)=305.157 E(VDW )=687.653 E(ELEC)=-20679.917 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=59.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.690 E(kin)=32.205 temperature=1.964 | | Etotal =62.511 grad(E)=0.246 E(BOND)=25.167 E(ANGL)=25.369 | | E(DIHE)=5.852 E(IMPR)=12.802 E(VDW )=25.793 E(ELEC)=62.784 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=8.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8472.846 E(kin)=4954.746 temperature=302.223 | | Etotal =-13427.593 grad(E)=27.119 E(BOND)=1802.923 E(ANGL)=1413.434 | | E(DIHE)=2896.257 E(IMPR)=312.602 E(VDW )=673.564 E(ELEC)=-20605.192 | | E(HARM)=0.000 E(CDIH)=14.827 E(NCS )=0.000 E(NOE )=63.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.100 E(kin)=38.214 temperature=2.331 | | Etotal =140.819 grad(E)=0.292 E(BOND)=29.627 E(ANGL)=38.531 | | E(DIHE)=9.581 E(IMPR)=18.475 E(VDW )=30.223 E(ELEC)=96.937 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=7.674 | | 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 693438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8777.890 E(kin)=4938.354 temperature=301.223 | | Etotal =-13716.243 grad(E)=26.480 E(BOND)=1732.307 E(ANGL)=1367.036 | | E(DIHE)=2870.056 E(IMPR)=295.616 E(VDW )=691.773 E(ELEC)=-20750.719 | | E(HARM)=0.000 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=65.703 | | 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)=-8757.581 E(kin)=4926.616 temperature=300.507 | | Etotal =-13684.197 grad(E)=26.652 E(BOND)=1764.829 E(ANGL)=1387.967 | | E(DIHE)=2890.349 E(IMPR)=289.036 E(VDW )=687.643 E(ELEC)=-20778.358 | | E(HARM)=0.000 E(CDIH)=11.065 E(NCS )=0.000 E(NOE )=63.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.221 E(kin)=22.098 temperature=1.348 | | Etotal =19.321 grad(E)=0.114 E(BOND)=24.329 E(ANGL)=23.697 | | E(DIHE)=9.919 E(IMPR)=11.339 E(VDW )=14.480 E(ELEC)=18.979 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8567.758 E(kin)=4945.370 temperature=301.651 | | Etotal =-13513.127 grad(E)=26.963 E(BOND)=1790.225 E(ANGL)=1404.945 | | E(DIHE)=2894.288 E(IMPR)=304.747 E(VDW )=678.257 E(ELEC)=-20662.914 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=63.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.049 E(kin)=36.224 temperature=2.210 | | Etotal =167.263 grad(E)=0.331 E(BOND)=33.241 E(ANGL)=36.346 | | E(DIHE)=10.087 E(IMPR)=19.845 E(VDW )=26.887 E(ELEC)=114.229 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8741.333 E(kin)=4989.227 temperature=304.326 | | Etotal =-13730.560 grad(E)=26.464 E(BOND)=1730.618 E(ANGL)=1401.460 | | E(DIHE)=2877.119 E(IMPR)=283.376 E(VDW )=728.536 E(ELEC)=-20834.840 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=68.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8780.433 E(kin)=4914.925 temperature=299.794 | | Etotal =-13695.358 grad(E)=26.615 E(BOND)=1771.620 E(ANGL)=1385.738 | | E(DIHE)=2872.234 E(IMPR)=288.263 E(VDW )=714.499 E(ELEC)=-20807.032 | | E(HARM)=0.000 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=65.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.653 E(kin)=33.203 temperature=2.025 | | Etotal =42.085 grad(E)=0.188 E(BOND)=27.725 E(ANGL)=16.348 | | E(DIHE)=6.393 E(IMPR)=8.198 E(VDW )=38.079 E(ELEC)=28.241 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8620.927 E(kin)=4937.758 temperature=301.187 | | Etotal =-13558.685 grad(E)=26.876 E(BOND)=1785.574 E(ANGL)=1400.143 | | E(DIHE)=2888.774 E(IMPR)=300.626 E(VDW )=687.318 E(ELEC)=-20698.943 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=64.099 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.853 E(kin)=37.862 temperature=2.309 | | Etotal =166.289 grad(E)=0.337 E(BOND)=32.951 E(ANGL)=33.568 | | E(DIHE)=13.331 E(IMPR)=19.056 E(VDW )=33.925 E(ELEC)=117.813 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=6.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.00219 -0.02228 -0.01249 ang. mom. [amu A/ps] :-133241.73496 -49306.55085 43987.38422 kin. ener. [Kcal/mol] : 0.21591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-9159.482 E(kin)=4469.728 temperature=272.639 | | Etotal =-13629.211 grad(E)=26.697 E(BOND)=1699.743 E(ANGL)=1444.194 | | E(DIHE)=2877.119 E(IMPR)=372.867 E(VDW )=728.536 E(ELEC)=-20834.840 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=68.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9667.626 E(kin)=4472.302 temperature=272.796 | | Etotal =-14139.929 grad(E)=25.960 E(BOND)=1659.289 E(ANGL)=1314.308 | | E(DIHE)=2874.423 E(IMPR)=271.099 E(VDW )=626.131 E(ELEC)=-20964.577 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=68.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9468.461 E(kin)=4570.668 temperature=278.796 | | Etotal =-14039.129 grad(E)=26.027 E(BOND)=1697.240 E(ANGL)=1327.047 | | E(DIHE)=2876.127 E(IMPR)=290.651 E(VDW )=687.298 E(ELEC)=-20993.999 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=64.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.216 E(kin)=47.432 temperature=2.893 | | Etotal =146.193 grad(E)=0.264 E(BOND)=35.166 E(ANGL)=43.426 | | E(DIHE)=5.318 E(IMPR)=17.771 E(VDW )=58.238 E(ELEC)=40.885 | | E(HARM)=0.000 E(CDIH)=1.834 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 | ------------------------------------------------------------------------------- NBONDS: found 697444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9780.079 E(kin)=4559.852 temperature=278.136 | | Etotal =-14339.931 grad(E)=25.420 E(BOND)=1662.634 E(ANGL)=1296.928 | | E(DIHE)=2867.156 E(IMPR)=297.247 E(VDW )=761.313 E(ELEC)=-21295.740 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=63.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9707.539 E(kin)=4523.930 temperature=275.945 | | Etotal =-14231.468 grad(E)=25.695 E(BOND)=1672.757 E(ANGL)=1294.063 | | E(DIHE)=2867.966 E(IMPR)=271.748 E(VDW )=734.056 E(ELEC)=-21149.140 | | E(HARM)=0.000 E(CDIH)=11.462 E(NCS )=0.000 E(NOE )=65.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.245 E(kin)=30.644 temperature=1.869 | | Etotal =59.144 grad(E)=0.183 E(BOND)=21.421 E(ANGL)=16.804 | | E(DIHE)=4.200 E(IMPR)=13.306 E(VDW )=60.079 E(ELEC)=113.271 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9588.000 E(kin)=4547.299 temperature=277.370 | | Etotal =-14135.298 grad(E)=25.861 E(BOND)=1684.999 E(ANGL)=1310.555 | | E(DIHE)=2872.047 E(IMPR)=281.200 E(VDW )=710.677 E(ELEC)=-21071.569 | | E(HARM)=0.000 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=65.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.913 E(kin)=46.266 temperature=2.822 | | Etotal =147.254 grad(E)=0.281 E(BOND)=31.585 E(ANGL)=36.825 | | E(DIHE)=6.294 E(IMPR)=18.324 E(VDW )=63.617 E(ELEC)=115.187 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9803.699 E(kin)=4498.490 temperature=274.393 | | Etotal =-14302.189 grad(E)=25.253 E(BOND)=1659.438 E(ANGL)=1267.320 | | E(DIHE)=2886.905 E(IMPR)=262.952 E(VDW )=820.503 E(ELEC)=-21265.590 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=57.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9834.384 E(kin)=4509.339 temperature=275.055 | | Etotal =-14343.723 grad(E)=25.506 E(BOND)=1658.920 E(ANGL)=1277.794 | | E(DIHE)=2869.780 E(IMPR)=266.126 E(VDW )=776.015 E(ELEC)=-21268.639 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=63.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.568 E(kin)=27.295 temperature=1.665 | | Etotal =30.324 grad(E)=0.173 E(BOND)=20.294 E(ANGL)=22.906 | | E(DIHE)=8.603 E(IMPR)=10.854 E(VDW )=17.459 E(ELEC)=29.652 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9670.128 E(kin)=4534.646 temperature=276.598 | | Etotal =-14204.773 grad(E)=25.743 E(BOND)=1676.306 E(ANGL)=1299.635 | | E(DIHE)=2871.291 E(IMPR)=276.175 E(VDW )=732.456 E(ELEC)=-21137.259 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=64.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.538 E(kin)=44.672 temperature=2.725 | | Etotal =156.256 grad(E)=0.301 E(BOND)=30.879 E(ANGL)=36.297 | | E(DIHE)=7.226 E(IMPR)=17.709 E(VDW )=61.224 E(ELEC)=133.300 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=5.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9762.184 E(kin)=4527.939 temperature=276.189 | | Etotal =-14290.123 grad(E)=25.428 E(BOND)=1681.914 E(ANGL)=1329.814 | | E(DIHE)=2870.554 E(IMPR)=274.788 E(VDW )=801.050 E(ELEC)=-21313.689 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=57.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9770.011 E(kin)=4504.516 temperature=274.761 | | Etotal =-14274.527 grad(E)=25.563 E(BOND)=1679.639 E(ANGL)=1280.160 | | E(DIHE)=2875.718 E(IMPR)=267.391 E(VDW )=837.654 E(ELEC)=-21290.125 | | E(HARM)=0.000 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=63.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.352 E(kin)=26.653 temperature=1.626 | | Etotal =27.043 grad(E)=0.254 E(BOND)=22.442 E(ANGL)=26.414 | | E(DIHE)=5.151 E(IMPR)=12.567 E(VDW )=30.253 E(ELEC)=26.676 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=5.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9695.099 E(kin)=4527.113 temperature=276.139 | | Etotal =-14222.212 grad(E)=25.698 E(BOND)=1677.139 E(ANGL)=1294.766 | | E(DIHE)=2872.398 E(IMPR)=273.979 E(VDW )=758.756 E(ELEC)=-21175.476 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=64.199 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.974 E(kin)=42.947 temperature=2.620 | | Etotal =139.309 grad(E)=0.300 E(BOND)=29.037 E(ANGL)=35.123 | | E(DIHE)=7.034 E(IMPR)=17.004 E(VDW )=71.519 E(ELEC)=133.738 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.00302 0.01538 0.03678 ang. mom. [amu A/ps] : 205359.42613 -52633.94514 65413.33131 kin. ener. [Kcal/mol] : 0.52533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-10142.772 E(kin)=4048.910 temperature=246.970 | | Etotal =-14191.681 grad(E)=25.826 E(BOND)=1651.688 E(ANGL)=1371.656 | | E(DIHE)=2870.554 E(IMPR)=361.613 E(VDW )=801.050 E(ELEC)=-21313.689 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=57.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10575.855 E(kin)=4116.400 temperature=251.087 | | Etotal =-14692.255 grad(E)=24.516 E(BOND)=1584.015 E(ANGL)=1170.473 | | E(DIHE)=2888.918 E(IMPR)=236.858 E(VDW )=856.053 E(ELEC)=-21498.166 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=62.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10413.835 E(kin)=4152.159 temperature=253.268 | | Etotal =-14565.994 grad(E)=24.873 E(BOND)=1586.049 E(ANGL)=1211.982 | | E(DIHE)=2868.485 E(IMPR)=272.892 E(VDW )=815.034 E(ELEC)=-21393.000 | | E(HARM)=0.000 E(CDIH)=12.048 E(NCS )=0.000 E(NOE )=60.515 | | 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)=135.723 E(kin)=38.518 temperature=2.349 | | Etotal =114.235 grad(E)=0.274 E(BOND)=32.187 E(ANGL)=39.832 | | E(DIHE)=6.290 E(IMPR)=17.899 E(VDW )=31.378 E(ELEC)=73.232 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=5.962 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10665.674 E(kin)=4101.510 temperature=250.179 | | Etotal =-14767.184 grad(E)=24.251 E(BOND)=1576.446 E(ANGL)=1154.974 | | E(DIHE)=2869.058 E(IMPR)=262.298 E(VDW )=866.557 E(ELEC)=-21565.349 | | E(HARM)=0.000 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=61.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10632.136 E(kin)=4108.920 temperature=250.631 | | Etotal =-14741.056 grad(E)=24.544 E(BOND)=1554.365 E(ANGL)=1183.740 | | E(DIHE)=2876.544 E(IMPR)=257.661 E(VDW )=859.041 E(ELEC)=-21546.338 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=63.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.381 E(kin)=31.239 temperature=1.905 | | Etotal =32.667 grad(E)=0.198 E(BOND)=27.175 E(ANGL)=21.226 | | E(DIHE)=5.253 E(IMPR)=9.228 E(VDW )=10.250 E(ELEC)=25.997 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10522.985 E(kin)=4130.540 temperature=251.949 | | Etotal =-14653.525 grad(E)=24.708 E(BOND)=1570.207 E(ANGL)=1197.861 | | E(DIHE)=2872.514 E(IMPR)=265.277 E(VDW )=837.038 E(ELEC)=-21469.669 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=61.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.201 E(kin)=41.197 temperature=2.513 | | Etotal =121.326 grad(E)=0.290 E(BOND)=33.738 E(ANGL)=34.900 | | E(DIHE)=7.058 E(IMPR)=16.148 E(VDW )=32.078 E(ELEC)=94.327 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=6.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10663.205 E(kin)=4084.386 temperature=249.134 | | Etotal =-14747.591 grad(E)=24.399 E(BOND)=1565.295 E(ANGL)=1162.343 | | E(DIHE)=2858.687 E(IMPR)=239.234 E(VDW )=845.121 E(ELEC)=-21509.912 | | E(HARM)=0.000 E(CDIH)=9.520 E(NCS )=0.000 E(NOE )=82.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10684.882 E(kin)=4097.870 temperature=249.957 | | Etotal =-14782.752 grad(E)=24.459 E(BOND)=1558.848 E(ANGL)=1174.530 | | E(DIHE)=2869.780 E(IMPR)=246.699 E(VDW )=852.442 E(ELEC)=-21560.475 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=64.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.642 E(kin)=26.637 temperature=1.625 | | Etotal =31.184 grad(E)=0.163 E(BOND)=31.130 E(ANGL)=21.937 | | E(DIHE)=5.228 E(IMPR)=8.081 E(VDW )=9.290 E(ELEC)=30.586 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=8.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10576.951 E(kin)=4119.650 temperature=251.285 | | Etotal =-14696.601 grad(E)=24.625 E(BOND)=1566.421 E(ANGL)=1190.084 | | E(DIHE)=2871.603 E(IMPR)=259.084 E(VDW )=842.172 E(ELEC)=-21499.937 | | E(HARM)=0.000 E(CDIH)=11.352 E(NCS )=0.000 E(NOE )=62.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.092 E(kin)=40.064 temperature=2.444 | | Etotal =117.680 grad(E)=0.280 E(BOND)=33.325 E(ANGL)=33.066 | | E(DIHE)=6.632 E(IMPR)=16.502 E(VDW )=27.703 E(ELEC)=89.866 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=7.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10671.825 E(kin)=4083.253 temperature=249.065 | | Etotal =-14755.078 grad(E)=24.568 E(BOND)=1564.865 E(ANGL)=1196.396 | | E(DIHE)=2869.168 E(IMPR)=271.962 E(VDW )=746.808 E(ELEC)=-21478.136 | | E(HARM)=0.000 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=60.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10689.764 E(kin)=4100.312 temperature=250.106 | | Etotal =-14790.075 grad(E)=24.402 E(BOND)=1546.451 E(ANGL)=1175.351 | | E(DIHE)=2861.760 E(IMPR)=254.185 E(VDW )=801.119 E(ELEC)=-21502.679 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=64.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.440 E(kin)=35.077 temperature=2.140 | | Etotal =46.529 grad(E)=0.159 E(BOND)=26.536 E(ANGL)=19.895 | | E(DIHE)=7.929 E(IMPR)=13.461 E(VDW )=39.631 E(ELEC)=32.675 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10605.154 E(kin)=4114.815 temperature=250.990 | | Etotal =-14719.969 grad(E)=24.570 E(BOND)=1561.428 E(ANGL)=1186.401 | | E(DIHE)=2869.142 E(IMPR)=257.860 E(VDW )=831.909 E(ELEC)=-21500.623 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=63.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.645 E(kin)=39.769 temperature=2.426 | | Etotal =112.098 grad(E)=0.273 E(BOND)=32.920 E(ANGL)=30.979 | | E(DIHE)=8.177 E(IMPR)=15.938 E(VDW )=35.837 E(ELEC)=79.532 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=6.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.01703 0.00656 0.01252 ang. mom. [amu A/ps] :-195130.66253-133301.80510 107694.05730 kin. ener. [Kcal/mol] : 0.16094 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-11025.643 E(kin)=3629.575 temperature=221.392 | | Etotal =-14655.218 grad(E)=25.293 E(BOND)=1540.072 E(ANGL)=1237.133 | | E(DIHE)=2869.168 E(IMPR)=355.878 E(VDW )=746.808 E(ELEC)=-21478.136 | | E(HARM)=0.000 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=60.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11429.921 E(kin)=3704.544 temperature=225.965 | | Etotal =-15134.465 grad(E)=24.122 E(BOND)=1476.115 E(ANGL)=1109.716 | | E(DIHE)=2857.769 E(IMPR)=243.729 E(VDW )=902.319 E(ELEC)=-21799.104 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=68.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11298.341 E(kin)=3739.546 temperature=228.100 | | Etotal =-15037.887 grad(E)=24.062 E(BOND)=1477.978 E(ANGL)=1108.779 | | E(DIHE)=2863.626 E(IMPR)=259.259 E(VDW )=819.263 E(ELEC)=-21636.380 | | E(HARM)=0.000 E(CDIH)=9.951 E(NCS )=0.000 E(NOE )=59.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.612 E(kin)=43.941 temperature=2.680 | | Etotal =116.857 grad(E)=0.345 E(BOND)=29.693 E(ANGL)=33.624 | | E(DIHE)=4.966 E(IMPR)=18.395 E(VDW )=47.346 E(ELEC)=100.446 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=4.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11638.695 E(kin)=3679.368 temperature=224.429 | | Etotal =-15318.063 grad(E)=23.564 E(BOND)=1508.111 E(ANGL)=1053.286 | | E(DIHE)=2858.397 E(IMPR)=246.494 E(VDW )=965.293 E(ELEC)=-22018.281 | | E(HARM)=0.000 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=58.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11559.516 E(kin)=3713.325 temperature=226.501 | | Etotal =-15272.840 grad(E)=23.661 E(BOND)=1462.538 E(ANGL)=1082.542 | | E(DIHE)=2861.793 E(IMPR)=249.062 E(VDW )=934.940 E(ELEC)=-21936.346 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=62.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.441 E(kin)=30.937 temperature=1.887 | | Etotal =67.470 grad(E)=0.290 E(BOND)=32.090 E(ANGL)=21.067 | | E(DIHE)=5.060 E(IMPR)=6.978 E(VDW )=18.833 E(ELEC)=81.244 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=4.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11428.928 E(kin)=3726.435 temperature=227.300 | | Etotal =-15155.364 grad(E)=23.861 E(BOND)=1470.258 E(ANGL)=1095.661 | | E(DIHE)=2862.709 E(IMPR)=254.160 E(VDW )=877.101 E(ELEC)=-21786.363 | | E(HARM)=0.000 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=61.060 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.909 E(kin)=40.198 temperature=2.452 | | Etotal =151.343 grad(E)=0.376 E(BOND)=31.864 E(ANGL)=30.973 | | E(DIHE)=5.097 E(IMPR)=14.817 E(VDW )=68.143 E(ELEC)=175.613 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11653.666 E(kin)=3750.201 temperature=228.750 | | Etotal =-15403.867 grad(E)=23.151 E(BOND)=1463.967 E(ANGL)=1032.190 | | E(DIHE)=2874.486 E(IMPR)=236.727 E(VDW )=947.378 E(ELEC)=-22031.312 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=63.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11635.747 E(kin)=3691.690 temperature=225.181 | | Etotal =-15327.436 grad(E)=23.514 E(BOND)=1457.234 E(ANGL)=1065.508 | | E(DIHE)=2874.242 E(IMPR)=248.206 E(VDW )=965.895 E(ELEC)=-22006.748 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=58.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.370 E(kin)=25.937 temperature=1.582 | | Etotal =27.644 grad(E)=0.205 E(BOND)=29.299 E(ANGL)=16.893 | | E(DIHE)=5.887 E(IMPR)=10.014 E(VDW )=11.210 E(ELEC)=28.116 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=3.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11497.868 E(kin)=3714.853 temperature=226.594 | | Etotal =-15212.721 grad(E)=23.746 E(BOND)=1465.917 E(ANGL)=1085.610 | | E(DIHE)=2866.554 E(IMPR)=252.175 E(VDW )=906.699 E(ELEC)=-21859.825 | | E(HARM)=0.000 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=60.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.299 E(kin)=39.620 temperature=2.417 | | Etotal =148.675 grad(E)=0.368 E(BOND)=31.634 E(ANGL)=30.606 | | E(DIHE)=7.644 E(IMPR)=13.699 E(VDW )=69.926 E(ELEC)=177.811 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11700.812 E(kin)=3673.083 temperature=224.046 | | Etotal =-15373.895 grad(E)=23.263 E(BOND)=1456.875 E(ANGL)=1076.814 | | E(DIHE)=2866.612 E(IMPR)=239.466 E(VDW )=996.018 E(ELEC)=-22077.659 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=53.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11688.565 E(kin)=3692.670 temperature=225.241 | | Etotal =-15381.234 grad(E)=23.410 E(BOND)=1446.139 E(ANGL)=1058.427 | | E(DIHE)=2873.739 E(IMPR)=248.360 E(VDW )=991.960 E(ELEC)=-22071.745 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=60.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.860 E(kin)=25.215 temperature=1.538 | | Etotal =27.516 grad(E)=0.211 E(BOND)=29.757 E(ANGL)=19.534 | | E(DIHE)=5.098 E(IMPR)=9.621 E(VDW )=22.696 E(ELEC)=45.409 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=6.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11545.542 E(kin)=3709.307 temperature=226.256 | | Etotal =-15254.850 grad(E)=23.662 E(BOND)=1460.972 E(ANGL)=1078.814 | | E(DIHE)=2868.350 E(IMPR)=251.222 E(VDW )=928.014 E(ELEC)=-21912.805 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=60.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.236 E(kin)=37.796 temperature=2.305 | | Etotal =148.633 grad(E)=0.366 E(BOND)=32.330 E(ANGL)=30.602 | | E(DIHE)=7.746 E(IMPR)=12.908 E(VDW )=71.826 E(ELEC)=180.690 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=4.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.03174 0.00102 0.00971 ang. mom. [amu A/ps] :-181636.69236 36229.67624 115131.59169 kin. ener. [Kcal/mol] : 0.36245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-12019.299 E(kin)=3320.065 temperature=202.513 | | Etotal =-15339.364 grad(E)=23.428 E(BOND)=1433.738 E(ANGL)=1113.439 | | E(DIHE)=2866.612 E(IMPR)=260.509 E(VDW )=996.018 E(ELEC)=-22077.659 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=53.256 | | 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 712525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12476.061 E(kin)=3326.005 temperature=202.875 | | Etotal =-15802.065 grad(E)=22.407 E(BOND)=1412.406 E(ANGL)=948.576 | | E(DIHE)=2861.371 E(IMPR)=210.981 E(VDW )=965.211 E(ELEC)=-22272.728 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=63.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12314.393 E(kin)=3334.971 temperature=203.422 | | Etotal =-15649.364 grad(E)=22.718 E(BOND)=1416.206 E(ANGL)=990.178 | | E(DIHE)=2865.512 E(IMPR)=230.221 E(VDW )=973.304 E(ELEC)=-22194.641 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=59.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.816 E(kin)=39.051 temperature=2.382 | | Etotal =118.875 grad(E)=0.258 E(BOND)=20.081 E(ANGL)=27.031 | | E(DIHE)=5.133 E(IMPR)=9.404 E(VDW )=10.656 E(ELEC)=70.423 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12576.095 E(kin)=3277.365 temperature=199.908 | | Etotal =-15853.460 grad(E)=22.403 E(BOND)=1400.076 E(ANGL)=958.826 | | E(DIHE)=2847.804 E(IMPR)=217.719 E(VDW )=971.139 E(ELEC)=-22327.354 | | E(HARM)=0.000 E(CDIH)=9.138 E(NCS )=0.000 E(NOE )=69.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12542.100 E(kin)=3289.930 temperature=200.675 | | Etotal =-15832.030 grad(E)=22.351 E(BOND)=1388.644 E(ANGL)=968.134 | | E(DIHE)=2855.326 E(IMPR)=218.651 E(VDW )=943.430 E(ELEC)=-22274.466 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=59.443 | | 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)=25.388 E(kin)=12.141 temperature=0.741 | | Etotal =22.286 grad(E)=0.090 E(BOND)=12.345 E(ANGL)=12.078 | | E(DIHE)=4.623 E(IMPR)=8.298 E(VDW )=15.313 E(ELEC)=23.882 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12428.246 E(kin)=3312.451 temperature=202.049 | | Etotal =-15740.697 grad(E)=22.535 E(BOND)=1402.425 E(ANGL)=979.156 | | E(DIHE)=2860.419 E(IMPR)=224.436 E(VDW )=958.367 E(ELEC)=-22234.554 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=59.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.242 E(kin)=36.652 temperature=2.236 | | Etotal =125.123 grad(E)=0.266 E(BOND)=21.627 E(ANGL)=23.659 | | E(DIHE)=7.057 E(IMPR)=10.588 E(VDW )=19.928 E(ELEC)=66.014 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=3.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12647.712 E(kin)=3277.642 temperature=199.925 | | Etotal =-15925.354 grad(E)=22.332 E(BOND)=1380.486 E(ANGL)=949.864 | | E(DIHE)=2860.934 E(IMPR)=202.923 E(VDW )=1043.689 E(ELEC)=-22429.695 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=60.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12598.352 E(kin)=3287.646 temperature=200.536 | | Etotal =-15885.998 grad(E)=22.284 E(BOND)=1386.558 E(ANGL)=948.771 | | E(DIHE)=2851.704 E(IMPR)=216.537 E(VDW )=998.550 E(ELEC)=-22359.876 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=64.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.481 E(kin)=16.171 temperature=0.986 | | Etotal =30.916 grad(E)=0.103 E(BOND)=15.640 E(ANGL)=15.699 | | E(DIHE)=6.046 E(IMPR)=8.564 E(VDW )=23.549 E(ELEC)=48.567 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12484.948 E(kin)=3304.183 temperature=201.544 | | Etotal =-15789.131 grad(E)=22.451 E(BOND)=1397.136 E(ANGL)=969.027 | | E(DIHE)=2857.514 E(IMPR)=221.803 E(VDW )=971.761 E(ELEC)=-22276.328 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=61.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.178 E(kin)=33.459 temperature=2.041 | | Etotal =124.288 grad(E)=0.255 E(BOND)=21.197 E(ANGL)=25.700 | | E(DIHE)=7.891 E(IMPR)=10.633 E(VDW )=28.433 E(ELEC)=84.744 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12685.284 E(kin)=3259.755 temperature=198.834 | | Etotal =-15945.039 grad(E)=22.343 E(BOND)=1388.270 E(ANGL)=965.304 | | E(DIHE)=2863.587 E(IMPR)=216.697 E(VDW )=978.797 E(ELEC)=-22422.229 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=58.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12681.395 E(kin)=3283.407 temperature=200.277 | | Etotal =-15964.802 grad(E)=22.144 E(BOND)=1383.468 E(ANGL)=947.049 | | E(DIHE)=2863.716 E(IMPR)=212.159 E(VDW )=996.152 E(ELEC)=-22433.477 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=56.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.031 E(kin)=18.980 temperature=1.158 | | Etotal =21.800 grad(E)=0.120 E(BOND)=14.803 E(ANGL)=17.016 | | E(DIHE)=2.618 E(IMPR)=6.770 E(VDW )=17.790 E(ELEC)=16.440 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12534.060 E(kin)=3298.989 temperature=201.227 | | Etotal =-15833.049 grad(E)=22.375 E(BOND)=1393.719 E(ANGL)=963.533 | | E(DIHE)=2859.064 E(IMPR)=219.392 E(VDW )=977.859 E(ELEC)=-22315.615 | | E(HARM)=0.000 E(CDIH)=8.880 E(NCS )=0.000 E(NOE )=60.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.944 E(kin)=31.790 temperature=1.939 | | Etotal =132.252 grad(E)=0.264 E(BOND)=20.659 E(ANGL)=25.658 | | E(DIHE)=7.458 E(IMPR)=10.662 E(VDW )=28.231 E(ELEC)=100.421 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=4.760 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.01597 -0.00066 -0.00975 ang. mom. [amu A/ps] : -17851.18096 87308.30166 -4945.10103 kin. ener. [Kcal/mol] : 0.11522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-13063.964 E(kin)=2856.888 temperature=174.261 | | Etotal =-15920.852 grad(E)=22.423 E(BOND)=1368.794 E(ANGL)=999.358 | | E(DIHE)=2863.587 E(IMPR)=226.305 E(VDW )=978.797 E(ELEC)=-22422.229 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=58.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13516.735 E(kin)=2896.203 temperature=176.659 | | Etotal =-16412.938 grad(E)=21.041 E(BOND)=1299.137 E(ANGL)=854.412 | | E(DIHE)=2855.775 E(IMPR)=186.964 E(VDW )=1147.269 E(ELEC)=-22825.860 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=64.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13338.138 E(kin)=2924.377 temperature=178.377 | | Etotal =-16262.515 grad(E)=21.447 E(BOND)=1321.127 E(ANGL)=895.275 | | E(DIHE)=2860.227 E(IMPR)=200.565 E(VDW )=1019.801 E(ELEC)=-22622.303 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=54.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.963 E(kin)=33.621 temperature=2.051 | | Etotal =128.767 grad(E)=0.297 E(BOND)=21.762 E(ANGL)=39.298 | | E(DIHE)=3.776 E(IMPR)=10.252 E(VDW )=55.054 E(ELEC)=112.942 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=4.250 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13609.695 E(kin)=2852.870 temperature=174.016 | | Etotal =-16462.565 grad(E)=21.028 E(BOND)=1311.529 E(ANGL)=840.098 | | E(DIHE)=2856.237 E(IMPR)=198.759 E(VDW )=1147.438 E(ELEC)=-22887.219 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=62.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13584.376 E(kin)=2879.460 temperature=175.638 | | Etotal =-16463.837 grad(E)=20.991 E(BOND)=1295.012 E(ANGL)=853.723 | | E(DIHE)=2852.230 E(IMPR)=191.249 E(VDW )=1121.378 E(ELEC)=-22846.315 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=61.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.581 E(kin)=18.492 temperature=1.128 | | Etotal =29.015 grad(E)=0.133 E(BOND)=15.270 E(ANGL)=10.088 | | E(DIHE)=3.783 E(IMPR)=7.338 E(VDW )=18.809 E(ELEC)=26.958 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=2.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13461.257 E(kin)=2901.919 temperature=177.007 | | Etotal =-16363.176 grad(E)=21.219 E(BOND)=1308.069 E(ANGL)=874.499 | | E(DIHE)=2856.229 E(IMPR)=195.907 E(VDW )=1070.589 E(ELEC)=-22734.309 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=57.984 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.752 E(kin)=35.222 temperature=2.148 | | Etotal =137.273 grad(E)=0.324 E(BOND)=22.888 E(ANGL)=35.422 | | E(DIHE)=5.502 E(IMPR)=10.058 E(VDW )=65.359 E(ELEC)=138.876 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=4.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13631.127 E(kin)=2871.036 temperature=175.124 | | Etotal =-16502.164 grad(E)=21.012 E(BOND)=1290.311 E(ANGL)=873.096 | | E(DIHE)=2857.988 E(IMPR)=192.191 E(VDW )=1127.788 E(ELEC)=-22918.947 | | E(HARM)=0.000 E(CDIH)=11.380 E(NCS )=0.000 E(NOE )=64.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13608.323 E(kin)=2872.455 temperature=175.210 | | Etotal =-16480.779 grad(E)=20.970 E(BOND)=1292.947 E(ANGL)=871.660 | | E(DIHE)=2854.302 E(IMPR)=194.551 E(VDW )=1128.844 E(ELEC)=-22889.589 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=56.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.529 E(kin)=19.767 temperature=1.206 | | Etotal =25.344 grad(E)=0.165 E(BOND)=18.642 E(ANGL)=16.408 | | E(DIHE)=4.700 E(IMPR)=6.999 E(VDW )=10.135 E(ELEC)=19.826 | | E(HARM)=0.000 E(CDIH)=1.655 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13510.279 E(kin)=2892.097 temperature=176.408 | | Etotal =-16402.377 grad(E)=21.136 E(BOND)=1303.029 E(ANGL)=873.552 | | E(DIHE)=2855.586 E(IMPR)=195.455 E(VDW )=1090.007 E(ELEC)=-22786.069 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=57.570 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.151 E(kin)=33.915 temperature=2.069 | | Etotal =125.898 grad(E)=0.305 E(BOND)=22.714 E(ANGL)=30.463 | | E(DIHE)=5.326 E(IMPR)=9.175 E(VDW )=60.301 E(ELEC)=135.451 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=4.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13605.453 E(kin)=2865.581 temperature=174.791 | | Etotal =-16471.034 grad(E)=21.089 E(BOND)=1293.046 E(ANGL)=890.881 | | E(DIHE)=2855.175 E(IMPR)=188.461 E(VDW )=1136.388 E(ELEC)=-22901.993 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=58.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13619.982 E(kin)=2866.015 temperature=174.818 | | Etotal =-16485.997 grad(E)=20.932 E(BOND)=1291.094 E(ANGL)=861.810 | | E(DIHE)=2856.712 E(IMPR)=190.617 E(VDW )=1143.964 E(ELEC)=-22899.885 | | E(HARM)=0.000 E(CDIH)=10.276 E(NCS )=0.000 E(NOE )=59.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.539 E(kin)=18.781 temperature=1.146 | | Etotal =19.995 grad(E)=0.200 E(BOND)=15.225 E(ANGL)=14.716 | | E(DIHE)=3.968 E(IMPR)=6.844 E(VDW )=19.616 E(ELEC)=28.114 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=2.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13537.705 E(kin)=2885.577 temperature=176.011 | | Etotal =-16423.282 grad(E)=21.085 E(BOND)=1300.045 E(ANGL)=870.617 | | E(DIHE)=2855.868 E(IMPR)=194.245 E(VDW )=1103.497 E(ELEC)=-22814.523 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=58.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.506 E(kin)=32.839 temperature=2.003 | | Etotal =115.320 grad(E)=0.296 E(BOND)=21.716 E(ANGL)=27.857 | | E(DIHE)=5.045 E(IMPR)=8.901 E(VDW )=58.045 E(ELEC)=128.011 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=4.152 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.00117 -0.02294 0.00364 ang. mom. [amu A/ps] : 209092.84610 -62110.75073-141685.22418 kin. ener. [Kcal/mol] : 0.17779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-14031.005 E(kin)=2411.268 temperature=147.079 | | Etotal =-16442.273 grad(E)=21.254 E(BOND)=1283.251 E(ANGL)=921.502 | | E(DIHE)=2855.175 E(IMPR)=196.396 E(VDW )=1136.388 E(ELEC)=-22901.993 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=58.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14431.486 E(kin)=2481.757 temperature=151.379 | | Etotal =-16913.243 grad(E)=19.750 E(BOND)=1219.250 E(ANGL)=797.205 | | E(DIHE)=2840.374 E(IMPR)=177.231 E(VDW )=1144.819 E(ELEC)=-23157.533 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=58.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14267.367 E(kin)=2508.945 temperature=153.037 | | Etotal =-16776.312 grad(E)=20.113 E(BOND)=1224.511 E(ANGL)=806.356 | | E(DIHE)=2848.929 E(IMPR)=178.398 E(VDW )=1105.214 E(ELEC)=-23004.366 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=56.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.512 E(kin)=32.519 temperature=1.984 | | Etotal =120.593 grad(E)=0.325 E(BOND)=23.106 E(ANGL)=30.769 | | E(DIHE)=5.850 E(IMPR)=6.963 E(VDW )=23.412 E(ELEC)=74.724 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=1.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14533.878 E(kin)=2454.627 temperature=149.724 | | Etotal =-16988.505 grad(E)=19.513 E(BOND)=1210.579 E(ANGL)=756.873 | | E(DIHE)=2840.411 E(IMPR)=179.824 E(VDW )=1252.255 E(ELEC)=-23297.355 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=62.230 | | 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)=-14501.515 E(kin)=2470.623 temperature=150.700 | | Etotal =-16972.138 grad(E)=19.676 E(BOND)=1199.587 E(ANGL)=778.670 | | E(DIHE)=2839.833 E(IMPR)=177.779 E(VDW )=1215.444 E(ELEC)=-23250.572 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=58.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.749 E(kin)=20.448 temperature=1.247 | | Etotal =35.469 grad(E)=0.206 E(BOND)=20.665 E(ANGL)=15.940 | | E(DIHE)=2.954 E(IMPR)=7.860 E(VDW )=43.528 E(ELEC)=70.151 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=2.791 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14384.441 E(kin)=2489.784 temperature=151.869 | | Etotal =-16874.225 grad(E)=19.894 E(BOND)=1212.049 E(ANGL)=792.513 | | E(DIHE)=2844.381 E(IMPR)=178.088 E(VDW )=1160.329 E(ELEC)=-23127.469 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=57.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.625 E(kin)=33.241 temperature=2.028 | | Etotal =132.240 grad(E)=0.349 E(BOND)=25.214 E(ANGL)=28.143 | | E(DIHE)=6.493 E(IMPR)=7.431 E(VDW )=65.262 E(ELEC)=142.852 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=2.578 | | 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 723740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14569.176 E(kin)=2460.462 temperature=150.080 | | Etotal =-17029.638 grad(E)=19.573 E(BOND)=1196.369 E(ANGL)=765.956 | | E(DIHE)=2849.845 E(IMPR)=176.584 E(VDW )=1246.725 E(ELEC)=-23327.094 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=54.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14555.001 E(kin)=2464.138 temperature=150.304 | | Etotal =-17019.139 grad(E)=19.549 E(BOND)=1193.303 E(ANGL)=768.654 | | E(DIHE)=2846.242 E(IMPR)=172.630 E(VDW )=1242.330 E(ELEC)=-23308.134 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=59.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.778 E(kin)=13.767 temperature=0.840 | | Etotal =15.694 grad(E)=0.120 E(BOND)=20.971 E(ANGL)=11.260 | | E(DIHE)=5.358 E(IMPR)=6.323 E(VDW )=7.409 E(ELEC)=20.331 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=3.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14441.294 E(kin)=2481.235 temperature=151.347 | | Etotal =-16922.530 grad(E)=19.779 E(BOND)=1205.800 E(ANGL)=784.560 | | E(DIHE)=2845.001 E(IMPR)=176.269 E(VDW )=1187.663 E(ELEC)=-23187.691 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=57.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.460 E(kin)=30.757 temperature=1.876 | | Etotal =128.090 grad(E)=0.335 E(BOND)=25.466 E(ANGL)=26.396 | | E(DIHE)=6.201 E(IMPR)=7.534 E(VDW )=65.969 E(ELEC)=144.898 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14590.130 E(kin)=2455.918 temperature=149.803 | | Etotal =-17046.048 grad(E)=19.674 E(BOND)=1212.286 E(ANGL)=769.248 | | E(DIHE)=2846.176 E(IMPR)=179.680 E(VDW )=1241.736 E(ELEC)=-23357.378 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=54.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14589.635 E(kin)=2461.849 temperature=150.165 | | Etotal =-17051.484 grad(E)=19.473 E(BOND)=1197.150 E(ANGL)=765.915 | | E(DIHE)=2855.239 E(IMPR)=169.229 E(VDW )=1230.597 E(ELEC)=-23330.682 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=53.571 | | 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)=11.817 E(kin)=14.137 temperature=0.862 | | Etotal =16.372 grad(E)=0.146 E(BOND)=21.601 E(ANGL)=12.912 | | E(DIHE)=5.491 E(IMPR)=6.779 E(VDW )=17.281 E(ELEC)=19.219 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=3.540 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14478.379 E(kin)=2476.389 temperature=151.052 | | Etotal =-16954.768 grad(E)=19.702 E(BOND)=1203.638 E(ANGL)=779.899 | | E(DIHE)=2847.561 E(IMPR)=174.509 E(VDW )=1198.396 E(ELEC)=-23223.438 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=56.812 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.844 E(kin)=28.808 temperature=1.757 | | Etotal =124.460 grad(E)=0.328 E(BOND)=24.841 E(ANGL)=25.089 | | E(DIHE)=7.485 E(IMPR)=7.960 E(VDW )=60.698 E(ELEC)=140.260 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=3.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.01854 0.01726 -0.00312 ang. mom. [amu A/ps] : -34272.72385 -64714.76158 -59395.52497 kin. ener. [Kcal/mol] : 0.21412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-14955.409 E(kin)=2057.311 temperature=125.489 | | Etotal =-17012.720 grad(E)=19.887 E(BOND)=1212.286 E(ANGL)=796.846 | | E(DIHE)=2846.176 E(IMPR)=185.411 E(VDW )=1241.736 E(ELEC)=-23357.378 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=54.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15412.485 E(kin)=2071.913 temperature=126.380 | | Etotal =-17484.398 grad(E)=18.143 E(BOND)=1126.911 E(ANGL)=683.441 | | E(DIHE)=2853.667 E(IMPR)=146.908 E(VDW )=1269.375 E(ELEC)=-23629.012 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=58.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15247.212 E(kin)=2104.777 temperature=128.384 | | Etotal =-17351.989 grad(E)=18.587 E(BOND)=1128.284 E(ANGL)=712.269 | | E(DIHE)=2854.729 E(IMPR)=161.272 E(VDW )=1219.408 E(ELEC)=-23489.186 | | E(HARM)=0.000 E(CDIH)=6.946 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.297 E(kin)=33.263 temperature=2.029 | | Etotal =118.821 grad(E)=0.373 E(BOND)=27.265 E(ANGL)=25.657 | | E(DIHE)=3.219 E(IMPR)=9.067 E(VDW )=20.249 E(ELEC)=78.480 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=3.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15480.019 E(kin)=2041.783 temperature=124.542 | | Etotal =-17521.802 grad(E)=18.271 E(BOND)=1133.383 E(ANGL)=680.904 | | E(DIHE)=2840.361 E(IMPR)=160.985 E(VDW )=1299.596 E(ELEC)=-23707.794 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=63.379 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15451.477 E(kin)=2057.059 temperature=125.474 | | Etotal =-17508.537 grad(E)=18.154 E(BOND)=1107.078 E(ANGL)=683.077 | | E(DIHE)=2851.162 E(IMPR)=150.693 E(VDW )=1283.598 E(ELEC)=-23652.359 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=61.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.241 E(kin)=14.257 temperature=0.870 | | Etotal =21.923 grad(E)=0.131 E(BOND)=21.436 E(ANGL)=12.096 | | E(DIHE)=6.691 E(IMPR)=7.320 E(VDW )=10.145 E(ELEC)=23.701 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15349.345 E(kin)=2080.918 temperature=126.929 | | Etotal =-17430.263 grad(E)=18.370 E(BOND)=1117.681 E(ANGL)=697.673 | | E(DIHE)=2852.946 E(IMPR)=155.983 E(VDW )=1251.503 E(ELEC)=-23570.773 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=57.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.510 E(kin)=34.987 temperature=2.134 | | Etotal =115.872 grad(E)=0.354 E(BOND)=26.719 E(ANGL)=24.806 | | E(DIHE)=5.545 E(IMPR)=9.792 E(VDW )=35.869 E(ELEC)=100.084 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=4.440 | | 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 728909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15491.783 E(kin)=2055.811 temperature=125.398 | | Etotal =-17547.595 grad(E)=18.036 E(BOND)=1103.139 E(ANGL)=669.590 | | E(DIHE)=2844.881 E(IMPR)=144.936 E(VDW )=1356.913 E(ELEC)=-23735.450 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=61.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15494.436 E(kin)=2050.774 temperature=125.090 | | Etotal =-17545.209 grad(E)=18.034 E(BOND)=1103.964 E(ANGL)=670.381 | | E(DIHE)=2840.398 E(IMPR)=153.619 E(VDW )=1315.787 E(ELEC)=-23694.266 | | E(HARM)=0.000 E(CDIH)=8.471 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)=6.945 E(kin)=14.564 temperature=0.888 | | Etotal =14.349 grad(E)=0.138 E(BOND)=18.422 E(ANGL)=13.799 | | E(DIHE)=3.811 E(IMPR)=6.666 E(VDW )=24.453 E(ELEC)=23.405 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15397.708 E(kin)=2070.870 temperature=126.316 | | Etotal =-17468.578 grad(E)=18.258 E(BOND)=1113.109 E(ANGL)=688.576 | | E(DIHE)=2848.763 E(IMPR)=155.195 E(VDW )=1272.931 E(ELEC)=-23611.937 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=57.285 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.442 E(kin)=32.995 temperature=2.013 | | Etotal =109.342 grad(E)=0.339 E(BOND)=25.117 E(ANGL)=25.283 | | E(DIHE)=7.767 E(IMPR)=8.943 E(VDW )=44.445 E(ELEC)=101.240 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15518.718 E(kin)=2038.958 temperature=124.370 | | Etotal =-17557.676 grad(E)=18.107 E(BOND)=1097.329 E(ANGL)=690.480 | | E(DIHE)=2845.907 E(IMPR)=149.436 E(VDW )=1264.632 E(ELEC)=-23673.391 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=61.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15505.074 E(kin)=2052.769 temperature=125.212 | | Etotal =-17557.843 grad(E)=17.959 E(BOND)=1101.960 E(ANGL)=672.211 | | E(DIHE)=2842.577 E(IMPR)=150.172 E(VDW )=1316.550 E(ELEC)=-23709.831 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=59.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.646 E(kin)=11.984 temperature=0.731 | | Etotal =14.668 grad(E)=0.146 E(BOND)=17.475 E(ANGL)=13.536 | | E(DIHE)=3.429 E(IMPR)=4.595 E(VDW )=23.805 E(ELEC)=18.700 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=1.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15424.550 E(kin)=2066.345 temperature=126.040 | | Etotal =-17490.894 grad(E)=18.183 E(BOND)=1110.322 E(ANGL)=684.484 | | E(DIHE)=2847.216 E(IMPR)=153.939 E(VDW )=1283.836 E(ELEC)=-23636.411 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=57.796 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.053 E(kin)=30.230 temperature=1.844 | | Etotal =102.541 grad(E)=0.329 E(BOND)=23.933 E(ANGL)=23.988 | | E(DIHE)=7.440 E(IMPR)=8.366 E(VDW )=44.496 E(ELEC)=97.833 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.00300 -0.03185 0.01228 ang. mom. [amu A/ps] : -1683.67313 -39767.89735 27829.36004 kin. ener. [Kcal/mol] : 0.38580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-15901.851 E(kin)=1633.893 temperature=99.662 | | Etotal =-17535.744 grad(E)=18.241 E(BOND)=1097.329 E(ANGL)=712.412 | | E(DIHE)=2845.907 E(IMPR)=149.436 E(VDW )=1264.632 E(ELEC)=-23673.391 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=61.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16336.426 E(kin)=1675.921 temperature=102.226 | | Etotal =-18012.347 grad(E)=16.384 E(BOND)=1010.871 E(ANGL)=574.029 | | E(DIHE)=2847.136 E(IMPR)=137.806 E(VDW )=1309.707 E(ELEC)=-23959.290 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=60.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16169.244 E(kin)=1692.999 temperature=103.267 | | Etotal =-17862.243 grad(E)=16.712 E(BOND)=1025.797 E(ANGL)=614.117 | | E(DIHE)=2842.637 E(IMPR)=137.077 E(VDW )=1264.790 E(ELEC)=-23810.321 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=56.034 | | 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)=128.554 E(kin)=31.103 temperature=1.897 | | Etotal =109.719 grad(E)=0.427 E(BOND)=22.018 E(ANGL)=26.841 | | E(DIHE)=2.915 E(IMPR)=4.596 E(VDW )=13.238 E(ELEC)=78.424 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16424.391 E(kin)=1653.760 temperature=100.874 | | Etotal =-18078.150 grad(E)=16.065 E(BOND)=1030.015 E(ANGL)=571.276 | | E(DIHE)=2848.818 E(IMPR)=134.872 E(VDW )=1462.794 E(ELEC)=-24186.856 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=55.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16395.676 E(kin)=1649.518 temperature=100.615 | | Etotal =-18045.194 grad(E)=16.179 E(BOND)=1011.683 E(ANGL)=582.861 | | E(DIHE)=2849.042 E(IMPR)=130.871 E(VDW )=1393.135 E(ELEC)=-24075.903 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=55.222 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.461 E(kin)=17.779 temperature=1.084 | | Etotal =24.446 grad(E)=0.244 E(BOND)=19.988 E(ANGL)=11.943 | | E(DIHE)=2.382 E(IMPR)=4.925 E(VDW )=41.522 E(ELEC)=58.932 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=1.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16282.460 E(kin)=1671.258 temperature=101.941 | | Etotal =-17953.718 grad(E)=16.445 E(BOND)=1018.740 E(ANGL)=598.489 | | E(DIHE)=2845.840 E(IMPR)=133.974 E(VDW )=1328.962 E(ELEC)=-23943.112 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=55.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.058 E(kin)=33.383 temperature=2.036 | | Etotal =121.184 grad(E)=0.438 E(BOND)=22.180 E(ANGL)=25.996 | | E(DIHE)=4.164 E(IMPR)=5.685 E(VDW )=71.188 E(ELEC)=149.817 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=2.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16465.068 E(kin)=1674.863 temperature=102.161 | | Etotal =-18139.931 grad(E)=15.846 E(BOND)=1008.499 E(ANGL)=552.871 | | E(DIHE)=2845.974 E(IMPR)=135.291 E(VDW )=1347.800 E(ELEC)=-24094.122 | | E(HARM)=0.000 E(CDIH)=5.928 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16456.233 E(kin)=1644.788 temperature=100.327 | | Etotal =-18101.021 grad(E)=16.050 E(BOND)=1003.902 E(ANGL)=572.064 | | E(DIHE)=2844.458 E(IMPR)=129.711 E(VDW )=1416.026 E(ELEC)=-24130.563 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=57.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.792 E(kin)=16.224 temperature=0.990 | | Etotal =17.524 grad(E)=0.181 E(BOND)=19.047 E(ANGL)=10.008 | | E(DIHE)=4.083 E(IMPR)=5.215 E(VDW )=31.910 E(ELEC)=31.195 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=4.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16340.384 E(kin)=1662.435 temperature=101.403 | | Etotal =-18002.819 grad(E)=16.314 E(BOND)=1013.794 E(ANGL)=589.681 | | E(DIHE)=2845.379 E(IMPR)=132.553 E(VDW )=1357.983 E(ELEC)=-24005.596 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=56.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.869 E(kin)=31.407 temperature=1.916 | | Etotal =121.304 grad(E)=0.417 E(BOND)=22.312 E(ANGL)=25.280 | | E(DIHE)=4.188 E(IMPR)=5.887 E(VDW )=73.501 E(ELEC)=151.974 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=3.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16464.117 E(kin)=1633.259 temperature=99.623 | | Etotal =-18097.376 grad(E)=16.124 E(BOND)=1009.635 E(ANGL)=578.943 | | E(DIHE)=2846.169 E(IMPR)=133.714 E(VDW )=1357.244 E(ELEC)=-24086.631 | | E(HARM)=0.000 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=54.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16465.335 E(kin)=1638.541 temperature=99.946 | | Etotal =-18103.876 grad(E)=16.042 E(BOND)=1002.177 E(ANGL)=572.956 | | E(DIHE)=2847.563 E(IMPR)=132.402 E(VDW )=1351.825 E(ELEC)=-24071.278 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=54.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.864 E(kin)=11.041 temperature=0.673 | | Etotal =12.990 grad(E)=0.087 E(BOND)=17.004 E(ANGL)=8.378 | | E(DIHE)=2.386 E(IMPR)=3.818 E(VDW )=7.922 E(ELEC)=17.067 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=6.131 | | 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)=-16371.622 E(kin)=1656.461 temperature=101.039 | | Etotal =-18028.084 grad(E)=16.246 E(BOND)=1010.890 E(ANGL)=585.500 | | E(DIHE)=2845.925 E(IMPR)=132.515 E(VDW )=1356.444 E(ELEC)=-24022.016 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=55.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.702 E(kin)=29.619 temperature=1.807 | | Etotal =113.987 grad(E)=0.382 E(BOND)=21.701 E(ANGL)=23.437 | | E(DIHE)=3.934 E(IMPR)=5.444 E(VDW )=63.832 E(ELEC)=134.921 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=4.206 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : -0.01307 -0.00966 0.00745 ang. mom. [amu A/ps] : 20761.07739 44598.60056-127245.34642 kin. ener. [Kcal/mol] : 0.10507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-16864.036 E(kin)=1233.340 temperature=75.230 | | Etotal =-18097.376 grad(E)=16.124 E(BOND)=1009.635 E(ANGL)=578.943 | | E(DIHE)=2846.169 E(IMPR)=133.714 E(VDW )=1357.244 E(ELEC)=-24086.631 | | E(HARM)=0.000 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=54.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17296.854 E(kin)=1243.731 temperature=75.864 | | Etotal =-18540.585 grad(E)=13.956 E(BOND)=916.968 E(ANGL)=476.566 | | E(DIHE)=2837.775 E(IMPR)=112.018 E(VDW )=1391.364 E(ELEC)=-24335.423 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=53.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17133.600 E(kin)=1281.952 temperature=78.195 | | Etotal =-18415.552 grad(E)=14.467 E(BOND)=929.119 E(ANGL)=507.325 | | E(DIHE)=2843.257 E(IMPR)=116.150 E(VDW )=1358.251 E(ELEC)=-24228.367 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=52.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.343 E(kin)=27.469 temperature=1.675 | | Etotal =110.871 grad(E)=0.431 E(BOND)=32.471 E(ANGL)=22.560 | | E(DIHE)=2.512 E(IMPR)=6.053 E(VDW )=19.735 E(ELEC)=82.737 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=2.698 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17341.930 E(kin)=1232.299 temperature=75.166 | | Etotal =-18574.229 grad(E)=13.774 E(BOND)=928.858 E(ANGL)=471.202 | | E(DIHE)=2832.410 E(IMPR)=112.612 E(VDW )=1475.195 E(ELEC)=-24456.064 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=56.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17313.354 E(kin)=1234.670 temperature=75.311 | | Etotal =-18548.024 grad(E)=13.977 E(BOND)=911.063 E(ANGL)=482.212 | | E(DIHE)=2833.653 E(IMPR)=112.104 E(VDW )=1445.269 E(ELEC)=-24394.478 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=56.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.980 E(kin)=9.144 temperature=0.558 | | Etotal =18.415 grad(E)=0.153 E(BOND)=24.072 E(ANGL)=8.777 | | E(DIHE)=1.944 E(IMPR)=2.986 E(VDW )=23.628 E(ELEC)=40.910 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17223.477 E(kin)=1258.311 temperature=76.753 | | Etotal =-18481.788 grad(E)=14.222 E(BOND)=920.091 E(ANGL)=494.768 | | E(DIHE)=2838.455 E(IMPR)=114.127 E(VDW )=1401.760 E(ELEC)=-24311.423 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=54.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.126 E(kin)=31.272 temperature=1.908 | | Etotal =103.455 grad(E)=0.406 E(BOND)=29.974 E(ANGL)=21.229 | | E(DIHE)=5.301 E(IMPR)=5.184 E(VDW )=48.651 E(ELEC)=105.630 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17357.454 E(kin)=1236.198 temperature=75.404 | | Etotal =-18593.652 grad(E)=13.867 E(BOND)=927.491 E(ANGL)=464.437 | | E(DIHE)=2839.926 E(IMPR)=113.000 E(VDW )=1455.735 E(ELEC)=-24454.302 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=55.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17354.647 E(kin)=1231.676 temperature=75.128 | | Etotal =-18586.323 grad(E)=13.864 E(BOND)=913.395 E(ANGL)=483.050 | | E(DIHE)=2835.925 E(IMPR)=109.254 E(VDW )=1472.534 E(ELEC)=-24460.643 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=54.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.660 E(kin)=9.749 temperature=0.595 | | Etotal =14.741 grad(E)=0.119 E(BOND)=26.693 E(ANGL)=8.173 | | E(DIHE)=2.602 E(IMPR)=2.981 E(VDW )=5.695 E(ELEC)=29.103 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17267.201 E(kin)=1249.432 temperature=76.211 | | Etotal =-18516.633 grad(E)=14.103 E(BOND)=917.859 E(ANGL)=490.862 | | E(DIHE)=2837.612 E(IMPR)=112.503 E(VDW )=1425.351 E(ELEC)=-24361.163 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=54.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.148 E(kin)=29.005 temperature=1.769 | | Etotal =98.163 grad(E)=0.378 E(BOND)=29.093 E(ANGL)=18.794 | | E(DIHE)=4.734 E(IMPR)=5.114 E(VDW )=51.979 E(ELEC)=112.557 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=3.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17344.251 E(kin)=1221.790 temperature=74.525 | | Etotal =-18566.041 grad(E)=13.964 E(BOND)=942.937 E(ANGL)=496.780 | | E(DIHE)=2835.455 E(IMPR)=97.764 E(VDW )=1454.965 E(ELEC)=-24456.423 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=56.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17352.251 E(kin)=1227.750 temperature=74.889 | | Etotal =-18580.000 grad(E)=13.873 E(BOND)=907.449 E(ANGL)=481.980 | | E(DIHE)=2835.741 E(IMPR)=110.304 E(VDW )=1443.541 E(ELEC)=-24419.099 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=54.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.776 E(kin)=6.405 temperature=0.391 | | Etotal =9.165 grad(E)=0.086 E(BOND)=27.546 E(ANGL)=8.712 | | E(DIHE)=3.521 E(IMPR)=4.553 E(VDW )=5.449 E(ELEC)=25.047 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17288.463 E(kin)=1244.012 temperature=75.881 | | Etotal =-18532.475 grad(E)=14.045 E(BOND)=915.257 E(ANGL)=488.642 | | E(DIHE)=2837.144 E(IMPR)=111.953 E(VDW )=1429.899 E(ELEC)=-24375.647 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=54.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.880 E(kin)=27.007 temperature=1.647 | | Etotal =89.448 grad(E)=0.345 E(BOND)=29.066 E(ANGL)=17.283 | | E(DIHE)=4.535 E(IMPR)=5.070 E(VDW )=45.780 E(ELEC)=101.430 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=2.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.00775 -0.00751 0.00368 ang. mom. [amu A/ps] : -81239.51752 -54115.58659 -60160.19479 kin. ener. [Kcal/mol] : 0.04273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-17750.839 E(kin)=815.202 temperature=49.725 | | Etotal =-18566.041 grad(E)=13.964 E(BOND)=942.937 E(ANGL)=496.780 | | E(DIHE)=2835.455 E(IMPR)=97.764 E(VDW )=1454.965 E(ELEC)=-24456.423 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=56.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18187.875 E(kin)=836.236 temperature=51.008 | | Etotal =-19024.112 grad(E)=11.385 E(BOND)=850.194 E(ANGL)=380.175 | | E(DIHE)=2835.437 E(IMPR)=90.138 E(VDW )=1502.346 E(ELEC)=-24741.206 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=53.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18030.471 E(kin)=872.936 temperature=53.246 | | Etotal =-18903.407 grad(E)=11.962 E(BOND)=832.155 E(ANGL)=410.030 | | E(DIHE)=2833.221 E(IMPR)=89.767 E(VDW )=1452.488 E(ELEC)=-24581.103 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=54.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.496 E(kin)=32.362 temperature=1.974 | | Etotal =114.897 grad(E)=0.560 E(BOND)=28.964 E(ANGL)=23.571 | | E(DIHE)=2.515 E(IMPR)=2.519 E(VDW )=17.510 E(ELEC)=85.352 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=0.809 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18243.787 E(kin)=832.632 temperature=50.788 | | Etotal =-19076.419 grad(E)=10.992 E(BOND)=841.702 E(ANGL)=366.323 | | E(DIHE)=2829.892 E(IMPR)=84.735 E(VDW )=1568.220 E(ELEC)=-24827.870 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=55.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18218.283 E(kin)=826.218 temperature=50.397 | | Etotal =-19044.501 grad(E)=11.346 E(BOND)=814.243 E(ANGL)=388.668 | | E(DIHE)=2831.239 E(IMPR)=87.584 E(VDW )=1551.464 E(ELEC)=-24776.441 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=53.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.064 E(kin)=8.849 temperature=0.540 | | Etotal =17.864 grad(E)=0.202 E(BOND)=22.457 E(ANGL)=9.535 | | E(DIHE)=3.009 E(IMPR)=2.886 E(VDW )=21.403 E(ELEC)=39.447 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=1.059 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18124.377 E(kin)=849.577 temperature=51.821 | | Etotal =-18973.954 grad(E)=11.654 E(BOND)=823.199 E(ANGL)=399.349 | | E(DIHE)=2832.230 E(IMPR)=88.675 E(VDW )=1501.976 E(ELEC)=-24678.772 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=54.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.154 E(kin)=33.294 temperature=2.031 | | Etotal =108.338 grad(E)=0.522 E(BOND)=27.419 E(ANGL)=20.913 | | E(DIHE)=2.945 E(IMPR)=2.920 E(VDW )=53.211 E(ELEC)=118.151 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18238.167 E(kin)=838.502 temperature=51.146 | | Etotal =-19076.669 grad(E)=11.056 E(BOND)=824.076 E(ANGL)=375.617 | | E(DIHE)=2829.703 E(IMPR)=82.333 E(VDW )=1493.842 E(ELEC)=-24740.722 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=52.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18245.156 E(kin)=819.310 temperature=49.975 | | Etotal =-19064.466 grad(E)=11.262 E(BOND)=810.448 E(ANGL)=390.226 | | E(DIHE)=2832.074 E(IMPR)=86.045 E(VDW )=1543.560 E(ELEC)=-24785.241 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=53.777 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.896 E(kin)=8.719 temperature=0.532 | | Etotal =10.640 grad(E)=0.195 E(BOND)=22.181 E(ANGL)=7.644 | | E(DIHE)=2.154 E(IMPR)=3.509 E(VDW )=21.669 E(ELEC)=33.006 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18164.637 E(kin)=839.488 temperature=51.206 | | Etotal =-19004.125 grad(E)=11.523 E(BOND)=818.949 E(ANGL)=396.308 | | E(DIHE)=2832.178 E(IMPR)=87.799 E(VDW )=1515.838 E(ELEC)=-24714.262 | | E(HARM)=0.000 E(CDIH)=5.083 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)=124.947 E(kin)=31.111 temperature=1.898 | | Etotal =98.402 grad(E)=0.478 E(BOND)=26.483 E(ANGL)=18.153 | | E(DIHE)=2.708 E(IMPR)=3.366 E(VDW )=49.279 E(ELEC)=110.402 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=1.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18209.767 E(kin)=802.610 temperature=48.957 | | Etotal =-19012.377 grad(E)=11.557 E(BOND)=843.887 E(ANGL)=401.520 | | E(DIHE)=2829.761 E(IMPR)=92.824 E(VDW )=1440.920 E(ELEC)=-24678.581 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=51.228 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18227.889 E(kin)=815.688 temperature=49.754 | | Etotal =-19043.577 grad(E)=11.324 E(BOND)=808.763 E(ANGL)=394.805 | | E(DIHE)=2832.260 E(IMPR)=89.808 E(VDW )=1459.043 E(ELEC)=-24686.021 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=52.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.973 E(kin)=6.133 temperature=0.374 | | Etotal =11.209 grad(E)=0.108 E(BOND)=24.102 E(ANGL)=7.625 | | E(DIHE)=1.784 E(IMPR)=2.658 E(VDW )=19.297 E(ELEC)=32.201 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=2.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18180.450 E(kin)=833.538 temperature=50.843 | | Etotal =-19013.988 grad(E)=11.474 E(BOND)=816.402 E(ANGL)=395.932 | | E(DIHE)=2832.199 E(IMPR)=88.301 E(VDW )=1501.639 E(ELEC)=-24707.202 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=53.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.691 E(kin)=29.009 temperature=1.769 | | Etotal =87.095 grad(E)=0.426 E(BOND)=26.281 E(ANGL)=16.190 | | E(DIHE)=2.509 E(IMPR)=3.320 E(VDW )=50.192 E(ELEC)=97.725 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=1.702 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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 5500 SELRPN: 979 atoms have been selected out of 5500 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 5500 SELRPN: 979 atoms have been selected out of 5500 SELRPN: 979 atoms have been selected out of 5500 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 SELRPN: 5500 atoms have been selected out of 5500 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 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 SELRPN: 10 atoms have been selected out of 5500 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 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 SELRPN: 7 atoms have been selected out of 5500 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 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 SELRPN: 12 atoms have been selected out of 5500 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 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 SELRPN: 5 atoms have been selected out of 5500 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 119 atoms have been selected out of 5500 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 SELRPN: 124 atoms have been selected out of 5500 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5500 atoms have been selected out of 5500 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= 16500 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 velocity [A/ps] : 0.00166 -0.01034 0.01522 ang. mom. [amu A/ps] : 67886.01750 5327.29784 20038.95538 kin. ener. [Kcal/mol] : 0.11220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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)=-18606.133 E(kin)=406.244 temperature=24.780 | | Etotal =-19012.377 grad(E)=11.557 E(BOND)=843.887 E(ANGL)=401.520 | | E(DIHE)=2829.761 E(IMPR)=92.824 E(VDW )=1440.920 E(ELEC)=-24678.581 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=51.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19059.987 E(kin)=422.372 temperature=25.763 | | Etotal =-19482.359 grad(E)=8.047 E(BOND)=731.370 E(ANGL)=292.855 | | E(DIHE)=2827.358 E(IMPR)=65.554 E(VDW )=1533.656 E(ELEC)=-24992.047 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=52.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18898.854 E(kin)=465.147 temperature=28.372 | | Etotal =-19364.000 grad(E)=8.677 E(BOND)=725.914 E(ANGL)=319.095 | | E(DIHE)=2829.468 E(IMPR)=73.782 E(VDW )=1459.574 E(ELEC)=-24828.027 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=51.463 | | 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)=138.502 E(kin)=32.707 temperature=1.995 | | Etotal =111.983 grad(E)=0.732 E(BOND)=28.966 E(ANGL)=23.496 | | E(DIHE)=1.649 E(IMPR)=4.061 E(VDW )=34.231 E(ELEC)=103.275 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=2.573 | | 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 743774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19110.409 E(kin)=411.059 temperature=25.073 | | Etotal =-19521.468 grad(E)=7.606 E(BOND)=740.563 E(ANGL)=280.649 | | E(DIHE)=2826.861 E(IMPR)=67.742 E(VDW )=1620.191 E(ELEC)=-25116.411 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=55.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19090.866 E(kin)=415.580 temperature=25.349 | | Etotal =-19506.446 grad(E)=7.831 E(BOND)=710.258 E(ANGL)=297.621 | | E(DIHE)=2827.011 E(IMPR)=67.767 E(VDW )=1588.434 E(ELEC)=-25054.421 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=52.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.867 E(kin)=9.667 temperature=0.590 | | Etotal =14.217 grad(E)=0.299 E(BOND)=19.710 E(ANGL)=7.556 | | E(DIHE)=1.118 E(IMPR)=2.220 E(VDW )=23.449 E(ELEC)=39.914 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=1.293 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18994.860 E(kin)=440.364 temperature=26.861 | | Etotal =-19435.223 grad(E)=8.254 E(BOND)=718.086 E(ANGL)=308.358 | | E(DIHE)=2828.240 E(IMPR)=70.775 E(VDW )=1524.004 E(ELEC)=-24941.224 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=51.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.446 E(kin)=34.580 temperature=2.109 | | Etotal =106.976 grad(E)=0.701 E(BOND)=25.982 E(ANGL)=20.491 | | E(DIHE)=1.869 E(IMPR)=4.445 E(VDW )=70.796 E(ELEC)=137.633 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=2.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19108.749 E(kin)=412.875 temperature=25.184 | | Etotal =-19521.624 grad(E)=7.626 E(BOND)=737.080 E(ANGL)=292.754 | | E(DIHE)=2831.380 E(IMPR)=68.571 E(VDW )=1583.505 E(ELEC)=-25091.433 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=51.641 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19113.964 E(kin)=409.777 temperature=24.995 | | Etotal =-19523.741 grad(E)=7.730 E(BOND)=708.978 E(ANGL)=295.882 | | E(DIHE)=2827.204 E(IMPR)=68.480 E(VDW )=1606.904 E(ELEC)=-25088.313 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=52.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.876 E(kin)=6.509 temperature=0.397 | | Etotal =6.947 grad(E)=0.157 E(BOND)=18.939 E(ANGL)=6.043 | | E(DIHE)=1.986 E(IMPR)=1.957 E(VDW )=14.020 E(ELEC)=21.544 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=1.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19034.561 E(kin)=430.168 temperature=26.239 | | Etotal =-19464.729 grad(E)=8.079 E(BOND)=715.050 E(ANGL)=304.199 | | E(DIHE)=2827.895 E(IMPR)=70.010 E(VDW )=1551.637 E(ELEC)=-24990.254 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=51.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.496 E(kin)=31.925 temperature=1.947 | | Etotal =96.884 grad(E)=0.630 E(BOND)=24.249 E(ANGL)=18.074 | | E(DIHE)=1.970 E(IMPR)=3.952 E(VDW )=70.243 E(ELEC)=132.632 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=1.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19075.954 E(kin)=395.770 temperature=24.141 | | Etotal =-19471.724 grad(E)=8.153 E(BOND)=733.811 E(ANGL)=306.955 | | E(DIHE)=2828.083 E(IMPR)=64.784 E(VDW )=1575.749 E(ELEC)=-25040.882 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=54.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19095.350 E(kin)=405.651 temperature=24.743 | | Etotal =-19501.001 grad(E)=7.824 E(BOND)=710.374 E(ANGL)=296.503 | | E(DIHE)=2827.901 E(IMPR)=66.227 E(VDW )=1574.323 E(ELEC)=-25033.461 | | E(HARM)=0.000 E(CDIH)=5.020 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.479 E(kin)=4.353 temperature=0.266 | | Etotal =10.822 grad(E)=0.100 E(BOND)=19.469 E(ANGL)=4.298 | | E(DIHE)=2.612 E(IMPR)=1.772 E(VDW )=3.635 E(ELEC)=20.597 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=0.944 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19049.758 E(kin)=424.039 temperature=25.865 | | Etotal =-19473.797 grad(E)=8.016 E(BOND)=713.881 E(ANGL)=302.275 | | E(DIHE)=2827.896 E(IMPR)=69.064 E(VDW )=1557.309 E(ELEC)=-25001.055 | | E(HARM)=0.000 E(CDIH)=4.837 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.906 E(kin)=29.696 temperature=1.811 | | Etotal =85.533 grad(E)=0.559 E(BOND)=23.235 E(ANGL)=16.147 | | E(DIHE)=2.149 E(IMPR)=3.896 E(VDW )=61.647 E(ELEC)=116.831 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=1.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.33684 15.03379 -8.36152 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= 16500 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19471.724 grad(E)=8.153 E(BOND)=733.811 E(ANGL)=306.955 | | E(DIHE)=2828.083 E(IMPR)=64.784 E(VDW )=1575.749 E(ELEC)=-25040.882 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=54.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19479.750 grad(E)=7.899 E(BOND)=729.651 E(ANGL)=303.552 | | E(DIHE)=2827.996 E(IMPR)=64.193 E(VDW )=1575.593 E(ELEC)=-25040.467 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=54.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-19540.504 grad(E)=5.762 E(BOND)=697.038 E(ANGL)=278.104 | | E(DIHE)=2827.288 E(IMPR)=60.141 E(VDW )=1574.271 E(ELEC)=-25036.737 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=54.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19601.993 grad(E)=4.309 E(BOND)=653.952 E(ANGL)=255.131 | | E(DIHE)=2826.073 E(IMPR)=59.808 E(VDW )=1571.647 E(ELEC)=-25027.635 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=54.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-19625.927 grad(E)=6.201 E(BOND)=628.032 E(ANGL)=246.663 | | E(DIHE)=2825.480 E(IMPR)=69.498 E(VDW )=1568.966 E(ELEC)=-25023.389 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=53.790 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-19629.093 grad(E)=4.492 E(BOND)=632.892 E(ANGL)=248.311 | | E(DIHE)=2825.609 E(IMPR)=60.093 E(VDW )=1569.613 E(ELEC)=-25024.470 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=53.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19661.936 grad(E)=2.258 E(BOND)=617.210 E(ANGL)=240.289 | | E(DIHE)=2825.092 E(IMPR)=52.643 E(VDW )=1566.808 E(ELEC)=-25022.632 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=53.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-19663.475 grad(E)=2.596 E(BOND)=616.216 E(ANGL)=239.519 | | E(DIHE)=2824.988 E(IMPR)=53.193 E(VDW )=1566.121 E(ELEC)=-25022.145 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=53.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19676.400 grad(E)=2.549 E(BOND)=611.290 E(ANGL)=236.303 | | E(DIHE)=2824.566 E(IMPR)=52.546 E(VDW )=1564.105 E(ELEC)=-25023.396 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=53.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-19676.607 grad(E)=2.891 E(BOND)=610.890 E(ANGL)=236.049 | | E(DIHE)=2824.522 E(IMPR)=53.548 E(VDW )=1563.827 E(ELEC)=-25023.576 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=53.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-19689.490 grad(E)=2.941 E(BOND)=606.410 E(ANGL)=233.347 | | E(DIHE)=2824.446 E(IMPR)=53.359 E(VDW )=1561.064 E(ELEC)=-25025.774 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=52.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19689.495 grad(E)=2.887 E(BOND)=606.441 E(ANGL)=233.366 | | E(DIHE)=2824.447 E(IMPR)=53.208 E(VDW )=1561.112 E(ELEC)=-25025.734 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=52.807 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-19705.904 grad(E)=1.871 E(BOND)=602.709 E(ANGL)=230.409 | | E(DIHE)=2824.620 E(IMPR)=49.340 E(VDW )=1558.274 E(ELEC)=-25028.500 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=52.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19707.272 grad(E)=2.338 E(BOND)=602.626 E(ANGL)=230.136 | | E(DIHE)=2824.755 E(IMPR)=50.358 E(VDW )=1557.293 E(ELEC)=-25029.550 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=52.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19721.209 grad(E)=2.089 E(BOND)=601.580 E(ANGL)=226.512 | | E(DIHE)=2824.509 E(IMPR)=50.011 E(VDW )=1554.978 E(ELEC)=-25035.653 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=52.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-19721.761 grad(E)=2.532 E(BOND)=602.193 E(ANGL)=226.160 | | E(DIHE)=2824.471 E(IMPR)=51.228 E(VDW )=1554.486 E(ELEC)=-25037.122 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=52.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-19734.480 grad(E)=3.191 E(BOND)=605.676 E(ANGL)=223.202 | | E(DIHE)=2824.275 E(IMPR)=54.042 E(VDW )=1552.112 E(ELEC)=-25050.251 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=51.651 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-19734.672 grad(E)=2.831 E(BOND)=605.014 E(ANGL)=223.321 | | E(DIHE)=2824.289 E(IMPR)=52.710 E(VDW )=1552.329 E(ELEC)=-25048.830 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=51.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19749.619 grad(E)=2.226 E(BOND)=608.325 E(ANGL)=222.437 | | E(DIHE)=2824.381 E(IMPR)=51.734 E(VDW )=1550.763 E(ELEC)=-25063.375 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=51.436 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-19749.995 grad(E)=2.586 E(BOND)=609.514 E(ANGL)=222.728 | | E(DIHE)=2824.413 E(IMPR)=52.795 E(VDW )=1550.555 E(ELEC)=-25066.070 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=51.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-19759.548 grad(E)=3.153 E(BOND)=613.382 E(ANGL)=222.774 | | E(DIHE)=2824.359 E(IMPR)=54.962 E(VDW )=1549.766 E(ELEC)=-25080.602 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=51.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19760.200 grad(E)=2.463 E(BOND)=612.087 E(ANGL)=222.527 | | E(DIHE)=2824.361 E(IMPR)=52.790 E(VDW )=1549.859 E(ELEC)=-25077.676 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=51.293 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19770.718 grad(E)=1.593 E(BOND)=614.427 E(ANGL)=221.451 | | E(DIHE)=2824.054 E(IMPR)=51.133 E(VDW )=1549.445 E(ELEC)=-25087.012 | | E(HARM)=0.000 E(CDIH)=4.526 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-19770.918 grad(E)=1.803 E(BOND)=615.250 E(ANGL)=221.506 | | E(DIHE)=2824.013 E(IMPR)=51.588 E(VDW )=1549.424 E(ELEC)=-25088.488 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=51.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-19776.363 grad(E)=2.032 E(BOND)=615.539 E(ANGL)=220.496 | | E(DIHE)=2824.022 E(IMPR)=51.169 E(VDW )=1549.187 E(ELEC)=-25092.567 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=51.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-19776.378 grad(E)=1.929 E(BOND)=615.472 E(ANGL)=220.514 | | E(DIHE)=2824.020 E(IMPR)=50.997 E(VDW )=1549.194 E(ELEC)=-25092.364 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=51.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-19782.784 grad(E)=1.502 E(BOND)=614.990 E(ANGL)=219.515 | | E(DIHE)=2824.059 E(IMPR)=49.578 E(VDW )=1548.918 E(ELEC)=-25095.622 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=51.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-19782.983 grad(E)=1.771 E(BOND)=615.146 E(ANGL)=219.463 | | E(DIHE)=2824.073 E(IMPR)=49.966 E(VDW )=1548.888 E(ELEC)=-25096.303 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=51.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19791.175 grad(E)=1.260 E(BOND)=613.273 E(ANGL)=218.736 | | E(DIHE)=2823.657 E(IMPR)=48.903 E(VDW )=1548.771 E(ELEC)=-25100.236 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=51.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-19793.523 grad(E)=1.785 E(BOND)=613.046 E(ANGL)=219.230 | | E(DIHE)=2823.343 E(IMPR)=49.980 E(VDW )=1548.880 E(ELEC)=-25103.735 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=51.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-19800.522 grad(E)=2.484 E(BOND)=610.250 E(ANGL)=220.563 | | E(DIHE)=2822.651 E(IMPR)=51.277 E(VDW )=1549.284 E(ELEC)=-25110.533 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=51.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-19801.414 grad(E)=1.803 E(BOND)=610.166 E(ANGL)=219.801 | | E(DIHE)=2822.797 E(IMPR)=49.662 E(VDW )=1549.090 E(ELEC)=-25108.832 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=51.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-19800.306 grad(E)=3.893 E(BOND)=608.960 E(ANGL)=220.286 | | E(DIHE)=2822.693 E(IMPR)=55.274 E(VDW )=1549.581 E(ELEC)=-25113.281 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=51.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-19805.101 grad(E)=1.547 E(BOND)=608.929 E(ANGL)=219.678 | | E(DIHE)=2822.738 E(IMPR)=49.215 E(VDW )=1549.249 E(ELEC)=-25110.918 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=51.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19809.163 grad(E)=1.029 E(BOND)=607.535 E(ANGL)=218.794 | | E(DIHE)=2822.778 E(IMPR)=48.466 E(VDW )=1549.340 E(ELEC)=-25112.135 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=51.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-19810.469 grad(E)=1.365 E(BOND)=606.910 E(ANGL)=218.426 | | E(DIHE)=2822.842 E(IMPR)=49.029 E(VDW )=1549.498 E(ELEC)=-25113.312 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=51.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-19816.373 grad(E)=1.190 E(BOND)=605.793 E(ANGL)=217.336 | | E(DIHE)=2822.887 E(IMPR)=48.773 E(VDW )=1549.862 E(ELEC)=-25117.090 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=51.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-19817.593 grad(E)=1.788 E(BOND)=605.939 E(ANGL)=217.193 | | E(DIHE)=2822.959 E(IMPR)=49.772 E(VDW )=1550.230 E(ELEC)=-25119.739 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=51.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19819.481 grad(E)=2.988 E(BOND)=608.219 E(ANGL)=218.287 | | E(DIHE)=2822.949 E(IMPR)=52.922 E(VDW )=1551.463 E(ELEC)=-25129.506 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=51.876 | | E(COUP)=0.000 E(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 =-19821.700 grad(E)=1.550 E(BOND)=606.871 E(ANGL)=217.492 | | E(DIHE)=2822.940 E(IMPR)=49.393 E(VDW )=1550.871 E(ELEC)=-25125.382 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=51.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-19826.247 grad(E)=1.052 E(BOND)=607.567 E(ANGL)=217.402 | | E(DIHE)=2822.803 E(IMPR)=48.648 E(VDW )=1551.406 E(ELEC)=-25130.330 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=51.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-19827.493 grad(E)=1.434 E(BOND)=609.033 E(ANGL)=217.838 | | E(DIHE)=2822.721 E(IMPR)=49.124 E(VDW )=1551.962 E(ELEC)=-25134.590 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=51.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-19831.660 grad(E)=1.926 E(BOND)=610.628 E(ANGL)=216.686 | | E(DIHE)=2822.583 E(IMPR)=49.896 E(VDW )=1553.101 E(ELEC)=-25141.057 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=52.140 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-19831.764 grad(E)=1.655 E(BOND)=610.277 E(ANGL)=216.757 | | E(DIHE)=2822.591 E(IMPR)=49.381 E(VDW )=1552.930 E(ELEC)=-25140.188 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=52.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-19835.408 grad(E)=1.625 E(BOND)=611.897 E(ANGL)=215.568 | | E(DIHE)=2822.583 E(IMPR)=49.581 E(VDW )=1553.996 E(ELEC)=-25145.514 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=52.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-19835.488 grad(E)=1.402 E(BOND)=611.571 E(ANGL)=215.656 | | E(DIHE)=2822.580 E(IMPR)=49.215 E(VDW )=1553.846 E(ELEC)=-25144.835 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=52.227 | | E(COUP)=0.000 E(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 =-19839.171 grad(E)=0.890 E(BOND)=612.329 E(ANGL)=215.030 | | E(DIHE)=2822.468 E(IMPR)=48.436 E(VDW )=1554.535 E(ELEC)=-25148.414 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=52.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-19839.768 grad(E)=1.149 E(BOND)=613.265 E(ANGL)=214.908 | | E(DIHE)=2822.436 E(IMPR)=48.734 E(VDW )=1554.994 E(ELEC)=-25150.539 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=52.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-19843.192 grad(E)=1.163 E(BOND)=613.682 E(ANGL)=214.887 | | E(DIHE)=2822.266 E(IMPR)=48.822 E(VDW )=1555.914 E(ELEC)=-25155.136 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=52.161 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-19843.323 grad(E)=1.413 E(BOND)=613.974 E(ANGL)=215.001 | | E(DIHE)=2822.230 E(IMPR)=49.175 E(VDW )=1556.150 E(ELEC)=-25156.222 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=52.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-19845.810 grad(E)=1.623 E(BOND)=614.532 E(ANGL)=215.789 | | E(DIHE)=2822.193 E(IMPR)=49.551 E(VDW )=1557.643 E(ELEC)=-25161.730 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=51.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-19846.056 grad(E)=1.207 E(BOND)=614.265 E(ANGL)=215.505 | | E(DIHE)=2822.195 E(IMPR)=48.914 E(VDW )=1557.281 E(ELEC)=-25160.462 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=52.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-19849.216 grad(E)=0.837 E(BOND)=612.859 E(ANGL)=215.063 | | E(DIHE)=2822.271 E(IMPR)=48.716 E(VDW )=1558.169 E(ELEC)=-25162.361 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=51.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-19850.745 grad(E)=1.110 E(BOND)=611.958 E(ANGL)=215.139 | | E(DIHE)=2822.401 E(IMPR)=49.267 E(VDW )=1559.456 E(ELEC)=-25164.872 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=51.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-19853.712 grad(E)=1.520 E(BOND)=609.066 E(ANGL)=214.406 | | E(DIHE)=2822.351 E(IMPR)=50.198 E(VDW )=1561.549 E(ELEC)=-25167.297 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=51.807 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-19853.906 grad(E)=1.199 E(BOND)=609.435 E(ANGL)=214.420 | | E(DIHE)=2822.355 E(IMPR)=49.614 E(VDW )=1561.112 E(ELEC)=-25166.819 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=51.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-19854.982 grad(E)=1.989 E(BOND)=608.206 E(ANGL)=214.481 | | E(DIHE)=2822.155 E(IMPR)=50.696 E(VDW )=1563.010 E(ELEC)=-25169.580 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=51.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-19855.811 grad(E)=1.100 E(BOND)=608.479 E(ANGL)=214.312 | | E(DIHE)=2822.229 E(IMPR)=49.407 E(VDW )=1562.234 E(ELEC)=-25168.485 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=51.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-19857.828 grad(E)=0.766 E(BOND)=608.343 E(ANGL)=214.474 | | E(DIHE)=2822.164 E(IMPR)=48.914 E(VDW )=1563.257 E(ELEC)=-25170.873 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=51.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-19857.979 grad(E)=0.961 E(BOND)=608.421 E(ANGL)=214.623 | | E(DIHE)=2822.146 E(IMPR)=49.065 E(VDW )=1563.636 E(ELEC)=-25171.729 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=51.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-19860.055 grad(E)=0.865 E(BOND)=608.811 E(ANGL)=214.625 | | E(DIHE)=2822.296 E(IMPR)=48.829 E(VDW )=1564.725 E(ELEC)=-25174.957 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=51.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-19860.196 grad(E)=1.108 E(BOND)=609.071 E(ANGL)=214.714 | | E(DIHE)=2822.350 E(IMPR)=49.066 E(VDW )=1565.103 E(ELEC)=-25176.039 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=51.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-19862.580 grad(E)=0.923 E(BOND)=609.846 E(ANGL)=214.471 | | E(DIHE)=2822.726 E(IMPR)=48.597 E(VDW )=1566.660 E(ELEC)=-25180.182 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=51.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-19862.594 grad(E)=0.995 E(BOND)=609.948 E(ANGL)=214.479 | | E(DIHE)=2822.759 E(IMPR)=48.666 E(VDW )=1566.793 E(ELEC)=-25180.522 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=51.362 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-19864.951 grad(E)=0.860 E(BOND)=610.126 E(ANGL)=213.799 | | E(DIHE)=2822.878 E(IMPR)=48.412 E(VDW )=1568.212 E(ELEC)=-25183.662 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=51.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-19865.071 grad(E)=1.066 E(BOND)=610.337 E(ANGL)=213.709 | | E(DIHE)=2822.919 E(IMPR)=48.588 E(VDW )=1568.630 E(ELEC)=-25184.551 | | E(HARM)=0.000 E(CDIH)=4.038 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-19866.132 grad(E)=1.653 E(BOND)=611.451 E(ANGL)=213.283 | | E(DIHE)=2822.997 E(IMPR)=49.375 E(VDW )=1570.599 E(ELEC)=-25189.114 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=51.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-19866.647 grad(E)=0.978 E(BOND)=610.899 E(ANGL)=213.349 | | E(DIHE)=2822.965 E(IMPR)=48.454 E(VDW )=1569.865 E(ELEC)=-25187.456 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=51.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-19868.486 grad(E)=0.675 E(BOND)=611.659 E(ANGL)=213.152 | | E(DIHE)=2823.011 E(IMPR)=48.171 E(VDW )=1570.939 E(ELEC)=-25190.607 | | E(HARM)=0.000 E(CDIH)=4.008 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 =-19868.818 grad(E)=0.911 E(BOND)=612.405 E(ANGL)=213.184 | | E(DIHE)=2823.051 E(IMPR)=48.361 E(VDW )=1571.654 E(ELEC)=-25192.628 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=51.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-19870.488 grad(E)=1.216 E(BOND)=613.881 E(ANGL)=213.199 | | E(DIHE)=2823.056 E(IMPR)=48.602 E(VDW )=1573.271 E(ELEC)=-25197.532 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=51.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-19870.510 grad(E)=1.088 E(BOND)=613.692 E(ANGL)=213.172 | | E(DIHE)=2823.053 E(IMPR)=48.459 E(VDW )=1573.101 E(ELEC)=-25197.031 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=51.077 | | E(COUP)=0.000 E(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 =-19872.205 grad(E)=0.894 E(BOND)=614.619 E(ANGL)=213.312 | | E(DIHE)=2822.997 E(IMPR)=48.179 E(VDW )=1574.613 E(ELEC)=-25200.929 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=50.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-19872.205 grad(E)=0.896 E(BOND)=614.622 E(ANGL)=213.313 | | E(DIHE)=2822.997 E(IMPR)=48.180 E(VDW )=1574.616 E(ELEC)=-25200.937 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=50.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-19873.902 grad(E)=0.605 E(BOND)=614.162 E(ANGL)=213.344 | | E(DIHE)=2822.859 E(IMPR)=47.850 E(VDW )=1575.637 E(ELEC)=-25202.693 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=50.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-19874.406 grad(E)=0.817 E(BOND)=614.061 E(ANGL)=213.597 | | E(DIHE)=2822.755 E(IMPR)=47.968 E(VDW )=1576.610 E(ELEC)=-25204.296 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=50.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-19876.422 grad(E)=0.793 E(BOND)=612.668 E(ANGL)=214.001 | | E(DIHE)=2822.581 E(IMPR)=47.718 E(VDW )=1578.634 E(ELEC)=-25206.884 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=50.924 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-19876.445 grad(E)=0.882 E(BOND)=612.570 E(ANGL)=214.094 | | E(DIHE)=2822.564 E(IMPR)=47.776 E(VDW )=1578.882 E(ELEC)=-25207.191 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=50.924 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-19877.131 grad(E)=1.632 E(BOND)=611.795 E(ANGL)=214.765 | | E(DIHE)=2822.437 E(IMPR)=48.645 E(VDW )=1581.241 E(ELEC)=-25210.932 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=50.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-19877.671 grad(E)=0.914 E(BOND)=611.961 E(ANGL)=214.406 | | E(DIHE)=2822.484 E(IMPR)=47.752 E(VDW )=1580.284 E(ELEC)=-25209.443 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=50.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-19879.170 grad(E)=0.611 E(BOND)=611.832 E(ANGL)=214.877 | | E(DIHE)=2822.449 E(IMPR)=47.523 E(VDW )=1581.715 E(ELEC)=-25212.507 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=50.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-19879.249 grad(E)=0.739 E(BOND)=611.891 E(ANGL)=215.079 | | E(DIHE)=2822.443 E(IMPR)=47.624 E(VDW )=1582.136 E(ELEC)=-25213.387 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=50.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-19880.462 grad(E)=0.769 E(BOND)=611.618 E(ANGL)=215.158 | | E(DIHE)=2822.393 E(IMPR)=47.710 E(VDW )=1583.300 E(ELEC)=-25215.524 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=50.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-19880.496 grad(E)=0.910 E(BOND)=611.617 E(ANGL)=215.205 | | E(DIHE)=2822.385 E(IMPR)=47.836 E(VDW )=1583.534 E(ELEC)=-25215.947 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=50.894 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-19881.575 grad(E)=0.870 E(BOND)=611.462 E(ANGL)=215.103 | | E(DIHE)=2822.326 E(IMPR)=47.902 E(VDW )=1584.942 E(ELEC)=-25218.147 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=50.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-19881.595 grad(E)=0.759 E(BOND)=611.453 E(ANGL)=215.097 | | E(DIHE)=2822.333 E(IMPR)=47.799 E(VDW )=1584.772 E(ELEC)=-25217.886 | | E(HARM)=0.000 E(CDIH)=3.939 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-19882.811 grad(E)=0.544 E(BOND)=611.324 E(ANGL)=214.760 | | E(DIHE)=2822.287 E(IMPR)=47.751 E(VDW )=1585.670 E(ELEC)=-25219.457 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=50.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-19883.501 grad(E)=0.739 E(BOND)=611.544 E(ANGL)=214.538 | | E(DIHE)=2822.233 E(IMPR)=48.002 E(VDW )=1587.067 E(ELEC)=-25221.821 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=50.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-19884.925 grad(E)=1.086 E(BOND)=613.160 E(ANGL)=214.766 | | E(DIHE)=2822.262 E(IMPR)=48.419 E(VDW )=1589.341 E(ELEC)=-25227.889 | | E(HARM)=0.000 E(CDIH)=3.959 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-19884.993 grad(E)=0.885 E(BOND)=612.795 E(ANGL)=214.667 | | E(DIHE)=2822.255 E(IMPR)=48.183 E(VDW )=1588.930 E(ELEC)=-25226.818 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=51.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-19885.887 grad(E)=1.124 E(BOND)=614.337 E(ANGL)=215.180 | | E(DIHE)=2822.174 E(IMPR)=48.505 E(VDW )=1590.863 E(ELEC)=-25232.005 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=51.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-19886.058 grad(E)=0.761 E(BOND)=613.821 E(ANGL)=214.980 | | E(DIHE)=2822.195 E(IMPR)=48.133 E(VDW )=1590.301 E(ELEC)=-25230.522 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=51.071 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-19887.163 grad(E)=0.547 E(BOND)=614.132 E(ANGL)=215.058 | | E(DIHE)=2822.090 E(IMPR)=48.065 E(VDW )=1591.389 E(ELEC)=-25232.917 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=51.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-19887.383 grad(E)=0.758 E(BOND)=614.491 E(ANGL)=215.203 | | E(DIHE)=2822.022 E(IMPR)=48.293 E(VDW )=1592.153 E(ELEC)=-25234.566 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=51.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-19888.378 grad(E)=1.061 E(BOND)=614.600 E(ANGL)=215.022 | | E(DIHE)=2821.831 E(IMPR)=48.629 E(VDW )=1594.087 E(ELEC)=-25237.589 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=51.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-19888.441 grad(E)=0.840 E(BOND)=614.531 E(ANGL)=215.023 | | E(DIHE)=2821.867 E(IMPR)=48.399 E(VDW )=1593.703 E(ELEC)=-25236.997 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=51.115 | | E(COUP)=0.000 E(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 =-19889.646 grad(E)=0.683 E(BOND)=614.406 E(ANGL)=214.725 | | E(DIHE)=2821.738 E(IMPR)=48.374 E(VDW )=1595.226 E(ELEC)=-25239.203 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=51.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-19889.670 grad(E)=0.781 E(BOND)=614.421 E(ANGL)=214.702 | | E(DIHE)=2821.718 E(IMPR)=48.472 E(VDW )=1595.477 E(ELEC)=-25239.559 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=51.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-19890.864 grad(E)=0.702 E(BOND)=614.481 E(ANGL)=214.613 | | E(DIHE)=2821.704 E(IMPR)=48.366 E(VDW )=1597.019 E(ELEC)=-25242.267 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=51.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-19890.883 grad(E)=0.795 E(BOND)=614.524 E(ANGL)=214.623 | | E(DIHE)=2821.703 E(IMPR)=48.439 E(VDW )=1597.245 E(ELEC)=-25242.657 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=51.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-19892.061 grad(E)=0.716 E(BOND)=614.677 E(ANGL)=214.740 | | E(DIHE)=2821.793 E(IMPR)=48.192 E(VDW )=1598.985 E(ELEC)=-25245.853 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=51.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-19892.062 grad(E)=0.696 E(BOND)=614.665 E(ANGL)=214.732 | | E(DIHE)=2821.790 E(IMPR)=48.179 E(VDW )=1598.935 E(ELEC)=-25245.764 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=51.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-19893.241 grad(E)=0.492 E(BOND)=614.284 E(ANGL)=214.616 | | E(DIHE)=2821.842 E(IMPR)=47.977 E(VDW )=1600.189 E(ELEC)=-25247.601 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=51.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-19893.365 grad(E)=0.638 E(BOND)=614.239 E(ANGL)=214.645 | | E(DIHE)=2821.869 E(IMPR)=48.053 E(VDW )=1600.759 E(ELEC)=-25248.419 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=51.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-19894.417 grad(E)=0.789 E(BOND)=613.299 E(ANGL)=214.241 | | E(DIHE)=2821.893 E(IMPR)=48.189 E(VDW )=1602.241 E(ELEC)=-25249.667 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=51.447 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-19894.419 grad(E)=0.758 E(BOND)=613.325 E(ANGL)=214.249 | | E(DIHE)=2821.892 E(IMPR)=48.162 E(VDW )=1602.182 E(ELEC)=-25249.619 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=51.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-19895.063 grad(E)=1.019 E(BOND)=612.717 E(ANGL)=214.067 | | E(DIHE)=2821.874 E(IMPR)=48.503 E(VDW )=1603.691 E(ELEC)=-25251.214 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=51.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-19895.178 grad(E)=0.704 E(BOND)=612.843 E(ANGL)=214.084 | | E(DIHE)=2821.877 E(IMPR)=48.201 E(VDW )=1603.264 E(ELEC)=-25250.769 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=51.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-19896.149 grad(E)=0.487 E(BOND)=612.669 E(ANGL)=214.044 | | E(DIHE)=2821.811 E(IMPR)=48.145 E(VDW )=1604.243 E(ELEC)=-25252.342 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=51.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-19896.436 grad(E)=0.674 E(BOND)=612.694 E(ANGL)=214.125 | | E(DIHE)=2821.758 E(IMPR)=48.361 E(VDW )=1605.154 E(ELEC)=-25253.778 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=51.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-19897.339 grad(E)=1.002 E(BOND)=613.465 E(ANGL)=214.460 | | E(DIHE)=2821.680 E(IMPR)=48.662 E(VDW )=1606.804 E(ELEC)=-25257.623 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=51.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-19897.383 grad(E)=0.815 E(BOND)=613.287 E(ANGL)=214.374 | | E(DIHE)=2821.692 E(IMPR)=48.481 E(VDW )=1606.507 E(ELEC)=-25256.942 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=51.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-19898.412 grad(E)=0.625 E(BOND)=614.136 E(ANGL)=214.642 | | E(DIHE)=2821.616 E(IMPR)=48.265 E(VDW )=1607.884 E(ELEC)=-25260.141 | | E(HARM)=0.000 E(CDIH)=3.932 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-19898.419 grad(E)=0.679 E(BOND)=614.235 E(ANGL)=214.680 | | E(DIHE)=2821.609 E(IMPR)=48.298 E(VDW )=1608.015 E(ELEC)=-25260.441 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=51.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-19899.458 grad(E)=0.455 E(BOND)=614.504 E(ANGL)=214.493 | | E(DIHE)=2821.486 E(IMPR)=48.087 E(VDW )=1609.107 E(ELEC)=-25262.278 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=51.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-19899.715 grad(E)=0.612 E(BOND)=614.905 E(ANGL)=214.464 | | E(DIHE)=2821.396 E(IMPR)=48.143 E(VDW )=1610.000 E(ELEC)=-25263.750 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=51.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-19900.796 grad(E)=0.731 E(BOND)=615.048 E(ANGL)=214.120 | | E(DIHE)=2821.205 E(IMPR)=48.480 E(VDW )=1611.564 E(ELEC)=-25266.229 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=51.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-19900.796 grad(E)=0.750 E(BOND)=615.060 E(ANGL)=214.116 | | E(DIHE)=2821.201 E(IMPR)=48.502 E(VDW )=1611.607 E(ELEC)=-25266.295 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=50.997 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-19901.223 grad(E)=1.140 E(BOND)=615.639 E(ANGL)=214.268 | | E(DIHE)=2821.134 E(IMPR)=49.102 E(VDW )=1613.271 E(ELEC)=-25269.494 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=50.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-19901.470 grad(E)=0.654 E(BOND)=615.361 E(ANGL)=214.172 | | E(DIHE)=2821.157 E(IMPR)=48.579 E(VDW )=1612.638 E(ELEC)=-25268.290 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=50.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-19902.271 grad(E)=0.465 E(BOND)=615.565 E(ANGL)=214.359 | | E(DIHE)=2821.186 E(IMPR)=48.448 E(VDW )=1613.447 E(ELEC)=-25270.089 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=50.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-19902.629 grad(E)=0.650 E(BOND)=616.027 E(ANGL)=214.733 | | E(DIHE)=2821.228 E(IMPR)=48.530 E(VDW )=1614.474 E(ELEC)=-25272.333 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=50.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-19903.325 grad(E)=1.120 E(BOND)=616.208 E(ANGL)=214.893 | | E(DIHE)=2821.265 E(IMPR)=48.822 E(VDW )=1616.195 E(ELEC)=-25275.393 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=50.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-19903.453 grad(E)=0.783 E(BOND)=616.101 E(ANGL)=214.808 | | E(DIHE)=2821.253 E(IMPR)=48.523 E(VDW )=1615.703 E(ELEC)=-25274.531 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=50.816 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-19904.449 grad(E)=0.495 E(BOND)=615.985 E(ANGL)=214.720 | | E(DIHE)=2821.260 E(IMPR)=48.190 E(VDW )=1616.965 E(ELEC)=-25276.285 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=50.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-19904.495 grad(E)=0.587 E(BOND)=616.017 E(ANGL)=214.738 | | E(DIHE)=2821.263 E(IMPR)=48.205 E(VDW )=1617.305 E(ELEC)=-25276.748 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=50.776 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-19905.325 grad(E)=0.453 E(BOND)=615.372 E(ANGL)=214.315 | | E(DIHE)=2821.260 E(IMPR)=48.101 E(VDW )=1618.203 E(ELEC)=-25277.268 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=50.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-19905.479 grad(E)=0.645 E(BOND)=615.066 E(ANGL)=214.104 | | E(DIHE)=2821.262 E(IMPR)=48.218 E(VDW )=1618.801 E(ELEC)=-25277.606 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=50.751 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-19906.202 grad(E)=0.861 E(BOND)=614.694 E(ANGL)=213.866 | | E(DIHE)=2821.283 E(IMPR)=48.375 E(VDW )=1620.243 E(ELEC)=-25279.345 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=50.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-19906.257 grad(E)=0.667 E(BOND)=614.730 E(ANGL)=213.891 | | E(DIHE)=2821.278 E(IMPR)=48.210 E(VDW )=1619.936 E(ELEC)=-25278.980 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=50.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-19907.086 grad(E)=0.621 E(BOND)=614.766 E(ANGL)=214.014 | | E(DIHE)=2821.218 E(IMPR)=48.302 E(VDW )=1620.959 E(ELEC)=-25281.122 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=50.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-19907.090 grad(E)=0.663 E(BOND)=614.780 E(ANGL)=214.031 | | E(DIHE)=2821.215 E(IMPR)=48.342 E(VDW )=1621.033 E(ELEC)=-25281.275 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=50.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-19907.858 grad(E)=0.732 E(BOND)=614.831 E(ANGL)=214.234 | | E(DIHE)=2821.103 E(IMPR)=48.455 E(VDW )=1622.043 E(ELEC)=-25283.457 | | E(HARM)=0.000 E(CDIH)=3.930 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-19907.862 grad(E)=0.682 E(BOND)=614.817 E(ANGL)=214.212 | | E(DIHE)=2821.111 E(IMPR)=48.413 E(VDW )=1621.974 E(ELEC)=-25283.311 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=50.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-19908.672 grad(E)=0.579 E(BOND)=614.760 E(ANGL)=214.208 | | E(DIHE)=2821.042 E(IMPR)=48.292 E(VDW )=1622.970 E(ELEC)=-25284.959 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=51.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-19908.675 grad(E)=0.608 E(BOND)=614.765 E(ANGL)=214.213 | | E(DIHE)=2821.038 E(IMPR)=48.311 E(VDW )=1623.023 E(ELEC)=-25285.045 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=51.104 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-19909.467 grad(E)=0.520 E(BOND)=614.749 E(ANGL)=213.864 | | E(DIHE)=2821.036 E(IMPR)=48.209 E(VDW )=1623.892 E(ELEC)=-25286.243 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=51.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-19909.511 grad(E)=0.648 E(BOND)=614.795 E(ANGL)=213.795 | | E(DIHE)=2821.037 E(IMPR)=48.276 E(VDW )=1624.154 E(ELEC)=-25286.598 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=51.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-19910.059 grad(E)=0.838 E(BOND)=615.169 E(ANGL)=213.389 | | E(DIHE)=2821.034 E(IMPR)=48.374 E(VDW )=1625.291 E(ELEC)=-25288.403 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=51.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-19910.133 grad(E)=0.600 E(BOND)=615.038 E(ANGL)=213.471 | | E(DIHE)=2821.034 E(IMPR)=48.198 E(VDW )=1624.997 E(ELEC)=-25287.942 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=51.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-19910.883 grad(E)=0.400 E(BOND)=615.480 E(ANGL)=213.321 | | E(DIHE)=2821.028 E(IMPR)=48.056 E(VDW )=1625.714 E(ELEC)=-25289.633 | | E(HARM)=0.000 E(CDIH)=3.874 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-19911.050 grad(E)=0.530 E(BOND)=615.935 E(ANGL)=213.291 | | E(DIHE)=2821.026 E(IMPR)=48.111 E(VDW )=1626.257 E(ELEC)=-25290.889 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=51.319 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-19911.883 grad(E)=0.507 E(BOND)=616.425 E(ANGL)=213.393 | | E(DIHE)=2820.956 E(IMPR)=48.167 E(VDW )=1627.247 E(ELEC)=-25293.316 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=51.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-19911.904 grad(E)=0.593 E(BOND)=616.554 E(ANGL)=213.437 | | E(DIHE)=2820.944 E(IMPR)=48.241 E(VDW )=1627.435 E(ELEC)=-25293.768 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=51.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-19912.283 grad(E)=1.069 E(BOND)=616.706 E(ANGL)=213.428 | | E(DIHE)=2820.972 E(IMPR)=48.586 E(VDW )=1628.462 E(ELEC)=-25295.664 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=51.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-19912.453 grad(E)=0.654 E(BOND)=616.600 E(ANGL)=213.399 | | E(DIHE)=2820.961 E(IMPR)=48.251 E(VDW )=1628.091 E(ELEC)=-25294.989 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=51.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-19913.128 grad(E)=0.432 E(BOND)=616.437 E(ANGL)=213.212 | | E(DIHE)=2821.025 E(IMPR)=48.099 E(VDW )=1628.701 E(ELEC)=-25295.822 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=51.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-19913.167 grad(E)=0.525 E(BOND)=616.426 E(ANGL)=213.180 | | E(DIHE)=2821.046 E(IMPR)=48.149 E(VDW )=1628.888 E(ELEC)=-25296.072 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=51.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-19913.846 grad(E)=0.370 E(BOND)=616.208 E(ANGL)=212.946 | | E(DIHE)=2821.064 E(IMPR)=48.109 E(VDW )=1629.386 E(ELEC)=-25296.791 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=51.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-19914.041 grad(E)=0.517 E(BOND)=616.157 E(ANGL)=212.832 | | E(DIHE)=2821.084 E(IMPR)=48.218 E(VDW )=1629.841 E(ELEC)=-25297.429 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=51.388 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-19914.468 grad(E)=1.000 E(BOND)=616.235 E(ANGL)=213.252 | | E(DIHE)=2821.134 E(IMPR)=48.472 E(VDW )=1630.639 E(ELEC)=-25299.386 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=51.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-19914.607 grad(E)=0.647 E(BOND)=616.153 E(ANGL)=213.077 | | E(DIHE)=2821.116 E(IMPR)=48.208 E(VDW )=1630.370 E(ELEC)=-25298.739 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=51.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-19915.250 grad(E)=0.433 E(BOND)=616.185 E(ANGL)=213.382 | | E(DIHE)=2821.190 E(IMPR)=47.948 E(VDW )=1630.870 E(ELEC)=-25299.977 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=51.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-19915.262 grad(E)=0.490 E(BOND)=616.214 E(ANGL)=213.445 | | E(DIHE)=2821.202 E(IMPR)=47.954 E(VDW )=1630.951 E(ELEC)=-25300.171 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=51.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-19915.821 grad(E)=0.377 E(BOND)=615.849 E(ANGL)=213.257 | | E(DIHE)=2821.216 E(IMPR)=47.849 E(VDW )=1631.305 E(ELEC)=-25300.447 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=51.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-19915.998 grad(E)=0.568 E(BOND)=615.607 E(ANGL)=213.150 | | E(DIHE)=2821.234 E(IMPR)=47.903 E(VDW )=1631.654 E(ELEC)=-25300.709 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=51.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-19916.356 grad(E)=0.910 E(BOND)=615.386 E(ANGL)=212.981 | | E(DIHE)=2821.131 E(IMPR)=48.073 E(VDW )=1632.312 E(ELEC)=-25301.389 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=51.269 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-19916.484 grad(E)=0.571 E(BOND)=615.422 E(ANGL)=213.011 | | E(DIHE)=2821.165 E(IMPR)=47.840 E(VDW )=1632.085 E(ELEC)=-25301.160 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=51.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-19917.071 grad(E)=0.453 E(BOND)=615.563 E(ANGL)=213.064 | | E(DIHE)=2821.058 E(IMPR)=47.770 E(VDW )=1632.451 E(ELEC)=-25302.059 | | E(HARM)=0.000 E(CDIH)=3.851 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-19917.098 grad(E)=0.552 E(BOND)=615.631 E(ANGL)=213.098 | | E(DIHE)=2821.031 E(IMPR)=47.824 E(VDW )=1632.551 E(ELEC)=-25302.296 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=51.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-19917.639 grad(E)=0.550 E(BOND)=616.163 E(ANGL)=213.515 | | E(DIHE)=2820.901 E(IMPR)=47.772 E(VDW )=1633.009 E(ELEC)=-25303.943 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=51.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-19917.641 grad(E)=0.518 E(BOND)=616.126 E(ANGL)=213.487 | | E(DIHE)=2820.908 E(IMPR)=47.756 E(VDW )=1632.982 E(ELEC)=-25303.850 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=51.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-19918.185 grad(E)=0.415 E(BOND)=616.554 E(ANGL)=213.748 | | E(DIHE)=2820.856 E(IMPR)=47.767 E(VDW )=1633.336 E(ELEC)=-25305.335 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=51.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-19918.196 grad(E)=0.473 E(BOND)=616.641 E(ANGL)=213.801 | | E(DIHE)=2820.849 E(IMPR)=47.811 E(VDW )=1633.394 E(ELEC)=-25305.572 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=51.042 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-19918.784 grad(E)=0.374 E(BOND)=616.837 E(ANGL)=213.756 | | E(DIHE)=2820.940 E(IMPR)=47.740 E(VDW )=1633.646 E(ELEC)=-25306.583 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=50.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-19918.834 grad(E)=0.484 E(BOND)=616.966 E(ANGL)=213.773 | | E(DIHE)=2820.977 E(IMPR)=47.791 E(VDW )=1633.746 E(ELEC)=-25306.971 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=50.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-19919.191 grad(E)=0.845 E(BOND)=616.979 E(ANGL)=213.718 | | E(DIHE)=2821.030 E(IMPR)=48.038 E(VDW )=1633.984 E(ELEC)=-25307.758 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=50.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-19919.277 grad(E)=0.569 E(BOND)=616.939 E(ANGL)=213.712 | | E(DIHE)=2821.013 E(IMPR)=47.834 E(VDW )=1633.909 E(ELEC)=-25307.519 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=50.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-19919.780 grad(E)=0.397 E(BOND)=616.914 E(ANGL)=213.679 | | E(DIHE)=2821.044 E(IMPR)=47.778 E(VDW )=1634.057 E(ELEC)=-25308.020 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=50.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-19919.790 grad(E)=0.451 E(BOND)=616.927 E(ANGL)=213.685 | | E(DIHE)=2821.049 E(IMPR)=47.808 E(VDW )=1634.082 E(ELEC)=-25308.099 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=50.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-19920.238 grad(E)=0.368 E(BOND)=616.959 E(ANGL)=213.668 | | E(DIHE)=2821.085 E(IMPR)=47.820 E(VDW )=1634.196 E(ELEC)=-25308.699 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=50.876 | | E(COUP)=0.000 E(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 =-19920.321 grad(E)=0.530 E(BOND)=617.034 E(ANGL)=213.694 | | E(DIHE)=2821.111 E(IMPR)=47.936 E(VDW )=1634.275 E(ELEC)=-25309.090 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=50.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-19920.629 grad(E)=0.733 E(BOND)=617.158 E(ANGL)=213.828 | | E(DIHE)=2821.146 E(IMPR)=48.091 E(VDW )=1634.461 E(ELEC)=-25310.062 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=50.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-19920.695 grad(E)=0.494 E(BOND)=617.097 E(ANGL)=213.772 | | E(DIHE)=2821.135 E(IMPR)=47.933 E(VDW )=1634.404 E(ELEC)=-25309.775 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=50.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-19921.161 grad(E)=0.329 E(BOND)=616.925 E(ANGL)=213.762 | | E(DIHE)=2821.141 E(IMPR)=47.846 E(VDW )=1634.477 E(ELEC)=-25310.080 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=50.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-19921.266 grad(E)=0.439 E(BOND)=616.865 E(ANGL)=213.800 | | E(DIHE)=2821.148 E(IMPR)=47.899 E(VDW )=1634.536 E(ELEC)=-25310.307 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=50.873 | | 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 =-19921.817 grad(E)=0.347 E(BOND)=616.280 E(ANGL)=213.669 | | E(DIHE)=2821.102 E(IMPR)=47.912 E(VDW )=1634.606 E(ELEC)=-25310.179 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=50.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-19921.849 grad(E)=0.430 E(BOND)=616.144 E(ANGL)=213.657 | | E(DIHE)=2821.089 E(IMPR)=47.975 E(VDW )=1634.631 E(ELEC)=-25310.138 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=50.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-19922.235 grad(E)=0.697 E(BOND)=615.904 E(ANGL)=213.894 | | E(DIHE)=2821.125 E(IMPR)=48.015 E(VDW )=1634.677 E(ELEC)=-25310.635 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=50.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-19922.274 grad(E)=0.526 E(BOND)=615.928 E(ANGL)=213.819 | | E(DIHE)=2821.116 E(IMPR)=47.933 E(VDW )=1634.664 E(ELEC)=-25310.520 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=50.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-19922.635 grad(E)=0.517 E(BOND)=615.992 E(ANGL)=213.998 | | E(DIHE)=2821.155 E(IMPR)=47.906 E(VDW )=1634.690 E(ELEC)=-25311.157 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=50.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-19922.643 grad(E)=0.443 E(BOND)=615.973 E(ANGL)=213.967 | | E(DIHE)=2821.150 E(IMPR)=47.872 E(VDW )=1634.686 E(ELEC)=-25311.073 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=50.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-19923.027 grad(E)=0.329 E(BOND)=616.117 E(ANGL)=213.965 | | E(DIHE)=2821.159 E(IMPR)=47.879 E(VDW )=1634.735 E(ELEC)=-25311.648 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=50.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-19923.156 grad(E)=0.478 E(BOND)=616.337 E(ANGL)=214.014 | | E(DIHE)=2821.170 E(IMPR)=48.003 E(VDW )=1634.789 E(ELEC)=-25312.224 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=50.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-19923.417 grad(E)=0.724 E(BOND)=616.712 E(ANGL)=214.018 | | E(DIHE)=2821.148 E(IMPR)=48.241 E(VDW )=1634.879 E(ELEC)=-25313.136 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=50.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-19923.500 grad(E)=0.462 E(BOND)=616.560 E(ANGL)=213.999 | | E(DIHE)=2821.154 E(IMPR)=48.043 E(VDW )=1634.847 E(ELEC)=-25312.836 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=50.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-19923.935 grad(E)=0.339 E(BOND)=616.570 E(ANGL)=213.928 | | E(DIHE)=2821.093 E(IMPR)=47.968 E(VDW )=1634.880 E(ELEC)=-25313.104 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=50.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-19923.988 grad(E)=0.450 E(BOND)=616.624 E(ANGL)=213.924 | | E(DIHE)=2821.064 E(IMPR)=48.004 E(VDW )=1634.899 E(ELEC)=-25313.235 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=50.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-19924.346 grad(E)=0.578 E(BOND)=616.720 E(ANGL)=213.838 | | E(DIHE)=2821.016 E(IMPR)=48.105 E(VDW )=1634.969 E(ELEC)=-25313.800 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=50.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-19924.363 grad(E)=0.473 E(BOND)=616.689 E(ANGL)=213.844 | | E(DIHE)=2821.023 E(IMPR)=48.035 E(VDW )=1634.956 E(ELEC)=-25313.701 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=50.959 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-19924.813 grad(E)=0.351 E(BOND)=616.908 E(ANGL)=213.722 | | E(DIHE)=2821.067 E(IMPR)=47.972 E(VDW )=1635.051 E(ELEC)=-25314.402 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=50.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-19924.832 grad(E)=0.421 E(BOND)=616.991 E(ANGL)=213.708 | | E(DIHE)=2821.079 E(IMPR)=48.001 E(VDW )=1635.077 E(ELEC)=-25314.578 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=51.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-19925.244 grad(E)=0.417 E(BOND)=617.341 E(ANGL)=213.596 | | E(DIHE)=2821.118 E(IMPR)=48.007 E(VDW )=1635.115 E(ELEC)=-25315.324 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=51.021 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-19925.249 grad(E)=0.465 E(BOND)=617.396 E(ANGL)=213.589 | | E(DIHE)=2821.124 E(IMPR)=48.034 E(VDW )=1635.121 E(ELEC)=-25315.418 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=51.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-19925.533 grad(E)=0.622 E(BOND)=617.531 E(ANGL)=213.596 | | E(DIHE)=2821.145 E(IMPR)=48.045 E(VDW )=1635.114 E(ELEC)=-25315.853 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=51.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-19925.565 grad(E)=0.461 E(BOND)=617.479 E(ANGL)=213.582 | | E(DIHE)=2821.139 E(IMPR)=47.976 E(VDW )=1635.114 E(ELEC)=-25315.749 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=51.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-19925.951 grad(E)=0.335 E(BOND)=617.123 E(ANGL)=213.498 | | E(DIHE)=2821.123 E(IMPR)=47.847 E(VDW )=1635.062 E(ELEC)=-25315.495 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=51.042 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-19925.970 grad(E)=0.408 E(BOND)=617.045 E(ANGL)=213.488 | | E(DIHE)=2821.120 E(IMPR)=47.859 E(VDW )=1635.049 E(ELEC)=-25315.423 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=51.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-19926.354 grad(E)=0.401 E(BOND)=616.497 E(ANGL)=213.233 | | E(DIHE)=2821.080 E(IMPR)=47.868 E(VDW )=1634.995 E(ELEC)=-25314.940 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=51.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-19926.376 grad(E)=0.505 E(BOND)=616.356 E(ANGL)=213.172 | | E(DIHE)=2821.069 E(IMPR)=47.920 E(VDW )=1634.980 E(ELEC)=-25314.792 | | E(HARM)=0.000 E(CDIH)=3.866 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 | ------------------------------------------------------------------------------- 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. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 105 ========== set-i-atoms 44 ASP HN set-j-atoms 44 ASP HB2 R= 3.474 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.304 E(NOE)= 4.613 NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 1 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 1 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.941 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.234 E(NOE)= 2.735 ========== spectrum 1 restraint 105 ========== set-i-atoms 44 ASP HN set-j-atoms 44 ASP HB2 R= 3.474 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.304 E(NOE)= 4.613 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.087 ========== spectrum 1 restraint 1268 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HD1 74 LYS HD2 R= 4.013 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.203 E(NOE)= 2.059 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.945 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.216 ========== 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)= 0.897 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.763 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.941 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.433 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.193 E(NOE)= 1.866 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.234 E(NOE)= 2.735 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.212 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.364 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.154 E(NOE)= 1.178 ========== spectrum 1 restraint 105 ========== set-i-atoms 44 ASP HN set-j-atoms 44 ASP HB2 R= 3.474 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.304 E(NOE)= 4.613 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.593 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.143 E(NOE)= 1.027 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.625 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.147 E(NOE)= 1.085 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.623 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.845 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.087 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.682 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.331 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.161 E(NOE)= 1.292 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.911 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.141 E(NOE)= 0.998 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.259 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.865 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.165 E(NOE)= 1.365 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.582 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.465 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 678 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.804 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.104 E(NOE)= 0.546 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.951 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.190 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.844 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.228 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.188 E(NOE)= 1.772 ========== spectrum 1 restraint 1268 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HD1 74 LYS HD2 R= 4.013 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.203 E(NOE)= 2.059 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 33 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 33 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.264907E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.586 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.585699 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 44 N | 44 CA ) 1.390 1.458 -0.068 1.151 250.000 ( 80 N | 80 CA ) 1.403 1.458 -0.055 0.769 250.000 ( 111 CG | 111 CD ) 1.469 1.520 -0.051 0.655 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.182709E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 C | 8 N | 8 CA ) 127.284 121.654 5.630 2.414 250.000 ( 14 N | 14 CA | 14 C ) 106.023 111.140 -5.117 1.994 250.000 ( 31 HN | 31 N | 31 CA ) 113.410 119.237 -5.826 0.517 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.582 109.283 -5.701 0.495 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.294 108.693 5.601 0.478 50.000 ( 44 HN | 44 N | 44 CA ) 111.047 119.237 -8.189 1.021 50.000 ( 44 CA | 44 CB | 44 HB2 ) 103.925 109.283 -5.359 0.437 50.000 ( 43 C | 44 N | 44 HN ) 127.263 119.249 8.014 0.978 50.000 ( 63 CB | 63 CG | 63 HG ) 101.042 109.249 -8.207 1.026 50.000 ( 74 CG | 74 CD | 74 HD2 ) 103.419 108.724 -5.305 0.429 50.000 ( 74 HZ1 | 74 NZ | 74 HZ2 ) 102.869 108.199 -5.330 0.433 50.000 ( 80 HN | 80 N | 80 CA ) 113.985 119.237 -5.252 0.420 50.000 ( 100 N | 100 CA | 100 HA ) 102.547 108.051 -5.504 0.461 50.000 ( 112 CE | 112 NZ | 112 HZ3 ) 115.490 109.469 6.021 0.552 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.053 109.283 -7.230 0.796 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 118.750 125.505 -6.755 0.695 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.502 125.190 -6.688 0.681 50.000 ( 123 HN | 123 N | 123 CA ) 113.054 119.237 -6.183 0.582 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.243 109.283 -5.041 0.387 50.000 ( 123 CB | 123 CG | 123 HG ) 101.038 109.249 -8.211 1.027 50.000 ( 122 C | 123 N | 123 HN ) 124.787 119.249 5.538 0.467 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.029 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02941 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.800 180.000 6.200 1.171 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -174.758 180.000 -5.242 0.837 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -172.878 180.000 -7.122 1.545 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 172.981 180.000 7.019 1.501 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -170.910 180.000 -9.090 2.517 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.397 180.000 -6.603 1.328 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.727 180.000 5.273 0.847 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.373 180.000 -6.627 1.338 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.143 180.000 5.857 1.045 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -173.434 180.000 -6.566 1.313 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.080 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.08032 (real) X-PLOR> evaluate ($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 5500 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5500 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 209100 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4794.387 grad(E)=2.576 E(BOND)=55.158 E(ANGL)=169.631 | | E(DIHE)=564.214 E(IMPR)=47.920 E(VDW )=-543.980 E(ELEC)=-5142.250 | | E(HARM)=0.000 E(CDIH)=3.866 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 | ------------------------------------------------------------------------------- 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 5500 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_3.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= 5500 current= 0 HEAP: maximum use= 2629406 current use= 822672 X-PLOR: total CPU time= 1028.9200 s X-PLOR: entry time at 01:13:30 11-Sep-04 X-PLOR: exit time at 01:30:39 11-Sep-04