XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:25:59 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_6.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -2.03719 COOR>REMARK E-NOE_restraints: 41.5208 COOR>REMARK E-CDIH_restraints: 5.80498 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.378398E-02 COOR>REMARK RMS-CDIH_restraints: 0.717665 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 29 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:42 created by user: COOR>ATOM 1 HA MET 1 2.414 -1.006 -1.442 1.00 0.00 COOR>ATOM 2 CB MET 1 1.162 0.452 -2.389 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:30 $ X-PLOR>!$RCSfile: waterrefine6.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 68.738000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.968000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.756000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.777000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.780000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.862000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 2065(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2143(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3669(MAXT= 36000) NGRP= 189(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2791(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2344(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2392(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3040(MAXA= 36000) NBOND= 2705(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2392(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3040(MAXA= 36000) NBOND= 2705(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2419(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3067(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2638(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3834(MAXT= 36000) NGRP= 354(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3286(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2791(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2944(MAXA= 36000) NBOND= 2641(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3025(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3025(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3157(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 527(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3805(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3361(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4009(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3667(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 4393(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 3730(MAXA= 36000) NBOND= 3165(MAXB= 36000) NTHETA= 4198(MAXT= 36000) NGRP= 718(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4378(MAXA= 36000) NBOND= 3597(MAXB= 36000) NTHETA= 4414(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4474(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4446(MAXT= 36000) NGRP= 966(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 4285(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4501(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4816(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 4560(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3969(MAXB= 36000) NTHETA= 4600(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3969(MAXB= 36000) NTHETA= 4600(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4459(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4441(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5107(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4657(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4442(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4658(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4511(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5317(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4727(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4511(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5317(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4727(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4795(MAXA= 36000) NBOND= 3875(MAXB= 36000) NTHETA= 4553(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4307(MAXB= 36000) NTHETA= 4769(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5074(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4646(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5722(MAXA= 36000) NBOND= 4493(MAXB= 36000) NTHETA= 4862(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5074(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4646(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5722(MAXA= 36000) NBOND= 4493(MAXB= 36000) NTHETA= 4862(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5077(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4647(MAXT= 36000) NGRP= 1167(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5725(MAXA= 36000) NBOND= 4495(MAXB= 36000) NTHETA= 4863(MAXT= 36000) NGRP= 1383(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5134(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4666(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4681(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4563(MAXB= 36000) NTHETA= 4897(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4681(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4563(MAXB= 36000) NTHETA= 4897(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5299(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4721(MAXT= 36000) NGRP= 1241(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4782(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 4765(MAXB= 36000) NTHETA= 4998(MAXT= 36000) NGRP= 1518(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5683(MAXA= 36000) NBOND= 4467(MAXB= 36000) NTHETA= 4849(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6331(MAXA= 36000) NBOND= 4899(MAXB= 36000) NTHETA= 5065(MAXT= 36000) NGRP= 1585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5830(MAXA= 36000) NBOND= 4565(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6478(MAXA= 36000) NBOND= 4997(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1634(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6556(MAXA= 36000) NBOND= 5049(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1660(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(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= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(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 5908 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 3 atoms have been selected out of 5908 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5908 SELRPN: 1960 atoms have been selected out of 5908 SELRPN: 1960 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11844 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14996 exclusions, 5050 interactions(1-4) and 9946 GB exclusions NBONDS: found 558620 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11222.451 grad(E)=13.952 E(BOND)=145.336 E(ANGL)=102.474 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1070.954 E(ELEC)=-13528.599 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11312.597 grad(E)=12.861 E(BOND)=149.372 E(ANGL)=108.108 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1062.276 E(ELEC)=-13619.736 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11477.198 grad(E)=12.270 E(BOND)=251.979 E(ANGL)=249.501 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1028.369 E(ELEC)=-13994.431 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11670.300 grad(E)=11.211 E(BOND)=398.650 E(ANGL)=160.957 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1003.111 E(ELEC)=-14220.403 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11747.144 grad(E)=11.570 E(BOND)=654.084 E(ANGL)=111.497 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=977.231 E(ELEC)=-14477.341 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12022.077 grad(E)=11.191 E(BOND)=698.994 E(ANGL)=115.366 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=980.076 E(ELEC)=-14803.897 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12207.764 grad(E)=13.004 E(BOND)=1071.582 E(ANGL)=146.737 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1004.586 E(ELEC)=-15418.054 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12621.172 grad(E)=15.599 E(BOND)=921.635 E(ANGL)=219.876 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1075.245 E(ELEC)=-15825.313 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12625.426 grad(E)=14.833 E(BOND)=919.860 E(ANGL)=190.797 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1065.327 E(ELEC)=-15788.793 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13084.307 grad(E)=13.116 E(BOND)=864.226 E(ANGL)=181.503 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1126.612 E(ELEC)=-16244.032 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13084.812 grad(E)=12.955 E(BOND)=861.114 E(ANGL)=173.154 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1123.565 E(ELEC)=-16230.030 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13275.494 grad(E)=11.751 E(BOND)=559.905 E(ANGL)=152.498 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1113.637 E(ELEC)=-16088.919 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13279.913 grad(E)=11.304 E(BOND)=587.235 E(ANGL)=138.431 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1114.611 E(ELEC)=-16107.575 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-13370.875 grad(E)=10.749 E(BOND)=479.885 E(ANGL)=116.474 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1112.460 E(ELEC)=-16067.078 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13382.788 grad(E)=11.044 E(BOND)=440.626 E(ANGL)=123.667 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1111.724 E(ELEC)=-16046.189 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13453.969 grad(E)=11.206 E(BOND)=365.563 E(ANGL)=197.239 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1096.863 E(ELEC)=-16101.019 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13454.104 grad(E)=11.137 E(BOND)=368.087 E(ANGL)=191.739 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1097.420 E(ELEC)=-16098.735 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13571.370 grad(E)=10.945 E(BOND)=315.458 E(ANGL)=179.114 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1084.539 E(ELEC)=-16137.866 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-13659.126 grad(E)=11.804 E(BOND)=323.500 E(ANGL)=167.424 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1071.356 E(ELEC)=-16208.791 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559013 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13914.957 grad(E)=11.773 E(BOND)=451.761 E(ANGL)=140.569 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1025.344 E(ELEC)=-16520.015 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13932.292 grad(E)=12.477 E(BOND)=528.193 E(ANGL)=160.984 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1016.136 E(ELEC)=-16624.990 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13910.199 grad(E)=14.151 E(BOND)=1047.563 E(ANGL)=235.007 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=970.829 E(ELEC)=-17150.982 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14065.976 grad(E)=10.824 E(BOND)=718.886 E(ANGL)=120.793 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=988.703 E(ELEC)=-16881.742 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14114.082 grad(E)=10.648 E(BOND)=650.867 E(ANGL)=117.331 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=985.837 E(ELEC)=-16855.501 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-14167.692 grad(E)=11.081 E(BOND)=532.159 E(ANGL)=121.076 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=979.920 E(ELEC)=-16788.232 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14210.752 grad(E)=12.182 E(BOND)=484.332 E(ANGL)=213.556 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=992.800 E(ELEC)=-16888.823 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14233.450 grad(E)=11.008 E(BOND)=493.646 E(ANGL)=151.050 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=986.994 E(ELEC)=-16852.524 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14305.212 grad(E)=10.991 E(BOND)=473.441 E(ANGL)=163.468 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1004.672 E(ELEC)=-16934.177 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-14322.860 grad(E)=11.431 E(BOND)=484.352 E(ANGL)=184.296 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1024.577 E(ELEC)=-17003.470 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14385.522 grad(E)=11.272 E(BOND)=434.722 E(ANGL)=128.717 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1042.039 E(ELEC)=-16978.386 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14391.078 grad(E)=10.833 E(BOND)=442.585 E(ANGL)=125.228 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1037.743 E(ELEC)=-16984.019 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14448.755 grad(E)=10.634 E(BOND)=456.019 E(ANGL)=121.639 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1043.537 E(ELEC)=-17057.334 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14527.504 grad(E)=11.353 E(BOND)=579.354 E(ANGL)=154.357 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1072.585 E(ELEC)=-17321.184 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-14600.198 grad(E)=12.314 E(BOND)=738.413 E(ANGL)=166.090 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1118.308 E(ELEC)=-17610.395 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14621.204 grad(E)=11.244 E(BOND)=666.416 E(ANGL)=138.652 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1099.193 E(ELEC)=-17512.849 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14766.228 grad(E)=10.688 E(BOND)=560.443 E(ANGL)=123.630 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1133.735 E(ELEC)=-17571.421 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559714 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-14808.113 grad(E)=11.198 E(BOND)=520.218 E(ANGL)=134.921 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1176.170 E(ELEC)=-17626.806 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-14616.019 grad(E)=15.668 E(BOND)=628.764 E(ANGL)=410.354 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1291.389 E(ELEC)=-17933.911 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-14864.406 grad(E)=10.751 E(BOND)=524.014 E(ANGL)=145.870 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1207.891 E(ELEC)=-17729.565 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-14906.608 grad(E)=10.532 E(BOND)=482.197 E(ANGL)=134.455 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1210.938 E(ELEC)=-17721.582 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5908 X-PLOR> vector do (refx=x) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14996 exclusions, 5050 interactions(1-4) and 9946 GB exclusions NBONDS: found 559785 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 =-14906.608 grad(E)=10.532 E(BOND)=482.197 E(ANGL)=134.455 | | E(DIHE)=931.935 E(IMPR)=8.123 E(VDW )=1210.938 E(ELEC)=-17721.582 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14917.008 grad(E)=10.269 E(BOND)=474.866 E(ANGL)=133.776 | | E(DIHE)=931.867 E(IMPR)=8.183 E(VDW )=1209.248 E(ELEC)=-17722.078 | | E(HARM)=0.001 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=41.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14998.778 grad(E)=7.992 E(BOND)=419.188 E(ANGL)=128.835 | | E(DIHE)=931.255 E(IMPR)=8.727 E(VDW )=1194.282 E(ELEC)=-17726.541 | | E(HARM)=0.053 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=40.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15117.481 grad(E)=4.815 E(BOND)=368.076 E(ANGL)=127.401 | | E(DIHE)=929.222 E(IMPR)=10.614 E(VDW )=1147.254 E(ELEC)=-17741.423 | | E(HARM)=0.850 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=37.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15193.892 grad(E)=3.868 E(BOND)=358.246 E(ANGL)=122.556 | | E(DIHE)=927.267 E(IMPR)=12.245 E(VDW )=1107.853 E(ELEC)=-17758.682 | | E(HARM)=1.303 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=33.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-15284.536 grad(E)=5.994 E(BOND)=414.167 E(ANGL)=127.190 | | E(DIHE)=921.920 E(IMPR)=16.943 E(VDW )=1011.054 E(ELEC)=-17806.269 | | E(HARM)=4.221 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=24.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-15475.306 grad(E)=4.658 E(BOND)=394.995 E(ANGL)=153.684 | | E(DIHE)=914.302 E(IMPR)=23.302 E(VDW )=894.531 E(ELEC)=-17889.969 | | E(HARM)=12.723 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=13.359 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15479.564 grad(E)=5.422 E(BOND)=409.780 E(ANGL)=163.055 | | E(DIHE)=913.063 E(IMPR)=24.862 E(VDW )=877.394 E(ELEC)=-17904.372 | | E(HARM)=14.841 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=12.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15600.971 grad(E)=5.963 E(BOND)=403.887 E(ANGL)=216.303 | | E(DIHE)=904.996 E(IMPR)=36.368 E(VDW )=789.676 E(ELEC)=-18004.264 | | E(HARM)=31.932 E(CDIH)=12.034 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15607.760 grad(E)=4.731 E(BOND)=384.783 E(ANGL)=201.226 | | E(DIHE)=906.387 E(IMPR)=33.866 E(VDW )=803.992 E(ELEC)=-17985.705 | | E(HARM)=28.094 E(CDIH)=11.008 E(NCS )=0.000 E(NOE )=8.588 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15717.372 grad(E)=3.606 E(BOND)=354.861 E(ANGL)=223.852 | | E(DIHE)=902.423 E(IMPR)=40.817 E(VDW )=764.492 E(ELEC)=-18060.970 | | E(HARM)=41.819 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=8.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15719.128 grad(E)=4.049 E(BOND)=360.459 E(ANGL)=229.218 | | E(DIHE)=901.904 E(IMPR)=41.950 E(VDW )=759.515 E(ELEC)=-18071.708 | | E(HARM)=44.117 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=8.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-15798.928 grad(E)=4.115 E(BOND)=377.763 E(ANGL)=223.320 | | E(DIHE)=900.243 E(IMPR)=46.405 E(VDW )=735.689 E(ELEC)=-18152.266 | | E(HARM)=57.339 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=8.803 | | E(COUP)=0.000 E(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 =-15798.932 grad(E)=4.089 E(BOND)=377.241 E(ANGL)=223.277 | | E(DIHE)=900.253 E(IMPR)=46.371 E(VDW )=735.834 E(ELEC)=-18151.727 | | E(HARM)=57.240 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15888.057 grad(E)=3.556 E(BOND)=392.467 E(ANGL)=211.112 | | E(DIHE)=898.382 E(IMPR)=49.363 E(VDW )=713.360 E(ELEC)=-18235.695 | | E(HARM)=72.076 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=9.247 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15889.295 grad(E)=3.988 E(BOND)=402.020 E(ANGL)=211.418 | | E(DIHE)=898.142 E(IMPR)=49.863 E(VDW )=710.731 E(ELEC)=-18246.801 | | E(HARM)=74.309 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-15969.556 grad(E)=4.083 E(BOND)=405.631 E(ANGL)=202.999 | | E(DIHE)=896.215 E(IMPR)=51.947 E(VDW )=698.295 E(ELEC)=-18329.722 | | E(HARM)=93.026 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=10.269 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15969.981 grad(E)=3.794 E(BOND)=401.161 E(ANGL)=202.447 | | E(DIHE)=896.339 E(IMPR)=51.743 E(VDW )=698.965 E(ELEC)=-18324.125 | | E(HARM)=91.612 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=10.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16038.085 grad(E)=3.771 E(BOND)=390.427 E(ANGL)=198.852 | | E(DIHE)=895.446 E(IMPR)=53.574 E(VDW )=692.282 E(ELEC)=-18391.521 | | E(HARM)=109.628 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=11.351 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16038.421 grad(E)=3.514 E(BOND)=387.715 E(ANGL)=198.132 | | E(DIHE)=895.494 E(IMPR)=53.395 E(VDW )=692.587 E(ELEC)=-18387.119 | | E(HARM)=108.331 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=11.244 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16095.180 grad(E)=3.271 E(BOND)=370.170 E(ANGL)=195.916 | | E(DIHE)=894.032 E(IMPR)=54.772 E(VDW )=686.103 E(ELEC)=-18436.655 | | E(HARM)=124.970 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=12.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16095.229 grad(E)=3.178 E(BOND)=369.449 E(ANGL)=195.704 | | E(DIHE)=894.072 E(IMPR)=54.718 E(VDW )=686.243 E(ELEC)=-18435.248 | | E(HARM)=124.456 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=12.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16147.817 grad(E)=2.943 E(BOND)=361.920 E(ANGL)=189.783 | | E(DIHE)=892.912 E(IMPR)=55.038 E(VDW )=684.103 E(ELEC)=-18486.035 | | E(HARM)=138.911 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=12.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16149.077 grad(E)=3.406 E(BOND)=366.718 E(ANGL)=190.066 | | E(DIHE)=892.709 E(IMPR)=55.171 E(VDW )=683.936 E(ELEC)=-18495.220 | | E(HARM)=141.749 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=12.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16206.839 grad(E)=3.131 E(BOND)=372.049 E(ANGL)=187.670 | | E(DIHE)=891.736 E(IMPR)=55.830 E(VDW )=683.764 E(ELEC)=-18576.731 | | E(HARM)=161.385 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=12.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16207.100 grad(E)=3.334 E(BOND)=375.106 E(ANGL)=188.210 | | E(DIHE)=891.671 E(IMPR)=55.920 E(VDW )=683.872 E(ELEC)=-18582.579 | | E(HARM)=162.918 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=12.687 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16261.121 grad(E)=3.210 E(BOND)=382.934 E(ANGL)=193.434 | | E(DIHE)=889.968 E(IMPR)=56.662 E(VDW )=684.218 E(ELEC)=-18670.750 | | E(HARM)=185.318 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=12.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16261.141 grad(E)=3.153 E(BOND)=382.046 E(ANGL)=193.140 | | E(DIHE)=889.998 E(IMPR)=56.638 E(VDW )=684.180 E(ELEC)=-18669.087 | | E(HARM)=184.863 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=12.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16308.774 grad(E)=3.037 E(BOND)=390.972 E(ANGL)=198.053 | | E(DIHE)=888.086 E(IMPR)=56.987 E(VDW )=688.476 E(ELEC)=-18753.097 | | E(HARM)=205.853 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=12.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16308.783 grad(E)=2.997 E(BOND)=390.343 E(ANGL)=197.872 | | E(DIHE)=888.111 E(IMPR)=56.976 E(VDW )=688.398 E(ELEC)=-18751.924 | | E(HARM)=205.541 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=12.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16349.153 grad(E)=2.875 E(BOND)=396.521 E(ANGL)=202.020 | | E(DIHE)=886.612 E(IMPR)=57.306 E(VDW )=696.565 E(ELEC)=-18827.166 | | E(HARM)=224.617 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=13.004 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16349.259 grad(E)=2.741 E(BOND)=394.661 E(ANGL)=201.526 | | E(DIHE)=886.682 E(IMPR)=57.272 E(VDW )=696.119 E(ELEC)=-18823.495 | | E(HARM)=223.633 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=12.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16388.641 grad(E)=2.578 E(BOND)=389.184 E(ANGL)=200.634 | | E(DIHE)=885.150 E(IMPR)=57.040 E(VDW )=701.985 E(ELEC)=-18875.375 | | E(HARM)=238.501 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=12.930 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16390.008 grad(E)=3.068 E(BOND)=393.468 E(ANGL)=201.719 | | E(DIHE)=884.815 E(IMPR)=57.052 E(VDW )=703.482 E(ELEC)=-18887.064 | | E(HARM)=242.066 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=12.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16436.413 grad(E)=2.682 E(BOND)=388.727 E(ANGL)=204.757 | | E(DIHE)=882.755 E(IMPR)=56.898 E(VDW )=707.756 E(ELEC)=-18954.257 | | E(HARM)=261.554 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=12.651 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16437.292 grad(E)=3.043 E(BOND)=392.479 E(ANGL)=206.565 | | E(DIHE)=882.439 E(IMPR)=56.946 E(VDW )=708.617 E(ELEC)=-18964.906 | | E(HARM)=264.872 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=12.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16479.661 grad(E)=3.055 E(BOND)=392.539 E(ANGL)=217.773 | | E(DIHE)=880.623 E(IMPR)=56.992 E(VDW )=714.398 E(ELEC)=-19044.956 | | E(HARM)=288.502 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=12.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16479.955 grad(E)=2.826 E(BOND)=389.922 E(ANGL)=216.291 | | E(DIHE)=880.758 E(IMPR)=56.954 E(VDW )=713.859 E(ELEC)=-19038.779 | | E(HARM)=286.561 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=12.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16516.411 grad(E)=2.803 E(BOND)=386.221 E(ANGL)=219.944 | | E(DIHE)=879.142 E(IMPR)=57.395 E(VDW )=720.984 E(ELEC)=-19100.579 | | E(HARM)=306.135 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=12.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16516.411 grad(E)=2.800 E(BOND)=386.190 E(ANGL)=219.932 | | E(DIHE)=879.144 E(IMPR)=57.394 E(VDW )=720.974 E(ELEC)=-19100.500 | | E(HARM)=306.108 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=12.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16822.519 grad(E)=2.815 E(BOND)=386.190 E(ANGL)=219.932 | | E(DIHE)=879.144 E(IMPR)=57.394 E(VDW )=720.974 E(ELEC)=-19100.500 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=12.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.243 grad(E)=2.151 E(BOND)=380.666 E(ANGL)=218.342 | | E(DIHE)=879.101 E(IMPR)=57.386 E(VDW )=721.160 E(ELEC)=-19102.016 | | E(HARM)=0.005 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=12.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.119 grad(E)=1.873 E(BOND)=377.273 E(ANGL)=215.185 | | E(DIHE)=878.981 E(IMPR)=57.378 E(VDW )=721.736 E(ELEC)=-19106.443 | | E(HARM)=0.080 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=12.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16856.067 grad(E)=1.420 E(BOND)=374.116 E(ANGL)=210.275 | | E(DIHE)=878.762 E(IMPR)=57.445 E(VDW )=722.728 E(ELEC)=-19113.387 | | E(HARM)=0.166 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=12.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16864.136 grad(E)=2.166 E(BOND)=379.291 E(ANGL)=205.241 | | E(DIHE)=878.443 E(IMPR)=57.633 E(VDW )=724.366 E(ELEC)=-19124.080 | | E(HARM)=0.449 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=12.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16888.879 grad(E)=1.926 E(BOND)=381.652 E(ANGL)=199.970 | | E(DIHE)=877.922 E(IMPR)=58.599 E(VDW )=725.863 E(ELEC)=-19149.435 | | E(HARM)=1.361 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=13.686 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16889.241 grad(E)=2.164 E(BOND)=383.862 E(ANGL)=200.104 | | E(DIHE)=877.857 E(IMPR)=58.766 E(VDW )=726.109 E(ELEC)=-19152.893 | | E(HARM)=1.539 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=13.807 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16911.909 grad(E)=2.312 E(BOND)=392.348 E(ANGL)=203.714 | | E(DIHE)=877.096 E(IMPR)=60.239 E(VDW )=725.395 E(ELEC)=-19191.017 | | E(HARM)=3.530 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=14.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-16912.109 grad(E)=2.109 E(BOND)=390.164 E(ANGL)=202.897 | | E(DIHE)=877.158 E(IMPR)=60.088 E(VDW )=725.423 E(ELEC)=-19187.754 | | E(HARM)=3.315 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=14.387 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16937.157 grad(E)=1.981 E(BOND)=392.483 E(ANGL)=207.602 | | E(DIHE)=876.414 E(IMPR)=61.247 E(VDW )=725.577 E(ELEC)=-19222.636 | | E(HARM)=5.785 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=14.834 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16937.776 grad(E)=2.308 E(BOND)=395.782 E(ANGL)=209.166 | | E(DIHE)=876.282 E(IMPR)=61.510 E(VDW )=725.683 E(ELEC)=-19229.061 | | E(HARM)=6.346 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=14.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16967.792 grad(E)=2.112 E(BOND)=389.839 E(ANGL)=214.437 | | E(DIHE)=875.254 E(IMPR)=63.237 E(VDW )=730.243 E(ELEC)=-19268.445 | | E(HARM)=10.608 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=15.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16968.670 grad(E)=2.497 E(BOND)=392.441 E(ANGL)=216.439 | | E(DIHE)=875.049 E(IMPR)=63.648 E(VDW )=731.289 E(ELEC)=-19276.478 | | E(HARM)=11.658 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=15.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17003.420 grad(E)=2.343 E(BOND)=386.009 E(ANGL)=222.469 | | E(DIHE)=873.198 E(IMPR)=65.870 E(VDW )=740.298 E(ELEC)=-19329.008 | | E(HARM)=19.073 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=15.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17003.965 grad(E)=2.656 E(BOND)=388.321 E(ANGL)=224.064 | | E(DIHE)=872.938 E(IMPR)=66.223 E(VDW )=741.687 E(ELEC)=-19336.521 | | E(HARM)=20.324 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=16.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17045.784 grad(E)=2.387 E(BOND)=384.650 E(ANGL)=231.204 | | E(DIHE)=870.576 E(IMPR)=68.501 E(VDW )=754.518 E(ELEC)=-19405.508 | | E(HARM)=31.865 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=15.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17047.306 grad(E)=2.860 E(BOND)=389.332 E(ANGL)=234.460 | | E(DIHE)=870.041 E(IMPR)=69.082 E(VDW )=757.726 E(ELEC)=-19421.561 | | E(HARM)=34.995 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=16.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17089.321 grad(E)=3.059 E(BOND)=397.809 E(ANGL)=244.771 | | E(DIHE)=867.393 E(IMPR)=71.145 E(VDW )=774.011 E(ELEC)=-19518.081 | | E(HARM)=53.818 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=15.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17089.373 grad(E)=2.954 E(BOND)=396.469 E(ANGL)=244.166 | | E(DIHE)=867.481 E(IMPR)=71.067 E(VDW )=773.417 E(ELEC)=-19514.776 | | E(HARM)=53.097 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=15.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17128.817 grad(E)=2.738 E(BOND)=415.410 E(ANGL)=251.205 | | E(DIHE)=865.234 E(IMPR)=71.855 E(VDW )=788.044 E(ELEC)=-19611.832 | | E(HARM)=74.591 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17128.939 grad(E)=2.592 E(BOND)=412.824 E(ANGL)=250.470 | | E(DIHE)=865.349 E(IMPR)=71.799 E(VDW )=787.213 E(ELEC)=-19606.671 | | E(HARM)=73.343 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=15.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17165.186 grad(E)=2.277 E(BOND)=414.476 E(ANGL)=252.776 | | E(DIHE)=863.104 E(IMPR)=71.468 E(VDW )=798.633 E(ELEC)=-19671.698 | | E(HARM)=90.451 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=14.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17166.449 grad(E)=2.725 E(BOND)=420.002 E(ANGL)=254.403 | | E(DIHE)=862.604 E(IMPR)=71.453 E(VDW )=801.377 E(ELEC)=-19686.468 | | E(HARM)=94.637 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=14.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17205.161 grad(E)=2.716 E(BOND)=415.053 E(ANGL)=254.431 | | E(DIHE)=860.374 E(IMPR)=70.875 E(VDW )=818.367 E(ELEC)=-19757.731 | | E(HARM)=118.028 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=13.697 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17205.203 grad(E)=2.805 E(BOND)=415.807 E(ANGL)=254.645 | | E(DIHE)=860.299 E(IMPR)=70.869 E(VDW )=818.975 E(ELEC)=-19760.173 | | E(HARM)=118.886 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=13.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17244.871 grad(E)=2.498 E(BOND)=401.804 E(ANGL)=255.024 | | E(DIHE)=857.913 E(IMPR)=70.171 E(VDW )=837.473 E(ELEC)=-19828.269 | | E(HARM)=145.391 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=13.215 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17244.894 grad(E)=2.557 E(BOND)=402.134 E(ANGL)=255.214 | | E(DIHE)=857.855 E(IMPR)=70.164 E(VDW )=837.950 E(ELEC)=-19829.949 | | E(HARM)=146.088 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=13.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17274.155 grad(E)=2.749 E(BOND)=398.136 E(ANGL)=258.012 | | E(DIHE)=855.251 E(IMPR)=69.434 E(VDW )=850.878 E(ELEC)=-19891.158 | | E(HARM)=169.585 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=13.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17274.553 grad(E)=2.449 E(BOND)=395.989 E(ANGL)=257.158 | | E(DIHE)=855.518 E(IMPR)=69.483 E(VDW )=849.464 E(ELEC)=-19884.783 | | E(HARM)=167.025 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=13.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17306.210 grad(E)=1.986 E(BOND)=400.295 E(ANGL)=253.227 | | E(DIHE)=854.085 E(IMPR)=68.865 E(VDW )=857.649 E(ELEC)=-19941.688 | | E(HARM)=186.154 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=13.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-17307.157 grad(E)=2.331 E(BOND)=405.040 E(ANGL)=253.374 | | E(DIHE)=853.798 E(IMPR)=68.796 E(VDW )=859.470 E(ELEC)=-19953.392 | | E(HARM)=190.290 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=13.047 | | E(COUP)=0.000 E(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 =-17333.462 grad(E)=2.646 E(BOND)=415.600 E(ANGL)=248.142 | | E(DIHE)=852.511 E(IMPR)=68.322 E(VDW )=870.380 E(ELEC)=-20016.353 | | E(HARM)=211.565 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=13.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-17333.783 grad(E)=2.372 E(BOND)=412.327 E(ANGL)=248.206 | | E(DIHE)=852.635 E(IMPR)=68.343 E(VDW )=869.230 E(ELEC)=-20010.086 | | E(HARM)=209.359 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=13.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17363.241 grad(E)=2.055 E(BOND)=412.803 E(ANGL)=244.018 | | E(DIHE)=850.776 E(IMPR)=68.312 E(VDW )=881.934 E(ELEC)=-20066.658 | | E(HARM)=228.883 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=14.985 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17363.544 grad(E)=2.269 E(BOND)=415.001 E(ANGL)=244.093 | | E(DIHE)=850.570 E(IMPR)=68.341 E(VDW )=883.452 E(ELEC)=-20073.042 | | E(HARM)=231.191 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=15.161 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17385.477 grad(E)=2.300 E(BOND)=414.873 E(ANGL)=242.466 | | E(DIHE)=848.890 E(IMPR)=69.048 E(VDW )=897.584 E(ELEC)=-20128.193 | | E(HARM)=251.415 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=17.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17386.317 grad(E)=1.899 E(BOND)=411.705 E(ANGL)=241.980 | | E(DIHE)=849.157 E(IMPR)=68.896 E(VDW )=895.187 E(ELEC)=-20119.269 | | E(HARM)=248.020 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=16.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17403.323 grad(E)=1.904 E(BOND)=409.467 E(ANGL)=242.127 | | E(DIHE)=848.128 E(IMPR)=69.618 E(VDW )=900.269 E(ELEC)=-20150.263 | | E(HARM)=258.813 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=17.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17403.402 grad(E)=2.035 E(BOND)=410.199 E(ANGL)=242.306 | | E(DIHE)=848.055 E(IMPR)=69.679 E(VDW )=900.665 E(ELEC)=-20152.528 | | E(HARM)=259.628 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=17.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17426.273 grad(E)=1.539 E(BOND)=409.282 E(ANGL)=245.604 | | E(DIHE)=846.110 E(IMPR)=70.916 E(VDW )=901.509 E(ELEC)=-20189.283 | | E(HARM)=270.684 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=17.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44428 9.75109 -24.33510 velocity [A/ps] : 0.00524 -0.00923 0.00706 ang. mom. [amu A/ps] : 19133.88047 194009.09756 68267.31462 kin. ener. [Kcal/mol] : 0.05739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44428 9.75109 -24.33510 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)=-15944.728 E(kin)=1752.229 temperature=99.499 | | Etotal =-17696.957 grad(E)=1.627 E(BOND)=409.282 E(ANGL)=245.604 | | E(DIHE)=846.110 E(IMPR)=70.916 E(VDW )=901.509 E(ELEC)=-20189.283 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=17.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14336.357 E(kin)=1566.259 temperature=88.939 | | Etotal =-15902.617 grad(E)=16.084 E(BOND)=940.925 E(ANGL)=640.999 | | E(DIHE)=831.446 E(IMPR)=91.901 E(VDW )=871.848 E(ELEC)=-19877.321 | | E(HARM)=572.766 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=21.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14937.127 E(kin)=1501.863 temperature=85.282 | | Etotal =-16438.990 grad(E)=13.384 E(BOND)=746.963 E(ANGL)=527.608 | | E(DIHE)=840.034 E(IMPR)=84.225 E(VDW )=924.741 E(ELEC)=-20025.515 | | E(HARM)=438.170 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=21.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=511.057 E(kin)=180.186 temperature=10.232 | | Etotal =416.352 grad(E)=2.330 E(BOND)=98.685 E(ANGL)=89.341 | | E(DIHE)=3.420 E(IMPR)=5.450 E(VDW )=32.076 E(ELEC)=111.007 | | E(HARM)=199.755 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14551.956 E(kin)=1766.713 temperature=100.322 | | Etotal =-16318.669 grad(E)=15.364 E(BOND)=728.327 E(ANGL)=614.684 | | E(DIHE)=835.568 E(IMPR)=91.509 E(VDW )=977.253 E(ELEC)=-20140.905 | | E(HARM)=555.122 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=16.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14420.515 E(kin)=1804.067 temperature=102.443 | | Etotal =-16224.582 grad(E)=14.566 E(BOND)=785.645 E(ANGL)=594.701 | | E(DIHE)=833.109 E(IMPR)=94.700 E(VDW )=920.759 E(ELEC)=-20063.217 | | E(HARM)=583.983 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=21.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.961 E(kin)=122.767 temperature=6.971 | | Etotal =140.757 grad(E)=1.526 E(BOND)=84.578 E(ANGL)=64.410 | | E(DIHE)=1.569 E(IMPR)=3.348 E(VDW )=31.409 E(ELEC)=95.459 | | E(HARM)=24.518 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=2.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14678.821 E(kin)=1652.965 temperature=93.863 | | Etotal =-16331.786 grad(E)=13.975 E(BOND)=766.304 E(ANGL)=561.155 | | E(DIHE)=836.571 E(IMPR)=89.462 E(VDW )=922.750 E(ELEC)=-20044.366 | | E(HARM)=511.077 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=21.619 | | 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 100 steps ----------------------- | E(kin)+E(total)=447.266 E(kin)=215.873 temperature=12.258 | | Etotal =328.745 grad(E)=2.056 E(BOND)=93.916 E(ANGL)=84.798 | | E(DIHE)=4.367 E(IMPR)=6.920 E(VDW )=31.807 E(ELEC)=105.227 | | E(HARM)=159.896 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14507.816 E(kin)=1836.437 temperature=104.281 | | Etotal =-16344.253 grad(E)=13.358 E(BOND)=747.294 E(ANGL)=531.755 | | E(DIHE)=845.494 E(IMPR)=91.891 E(VDW )=913.531 E(ELEC)=-20038.656 | | E(HARM)=533.649 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=26.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14528.186 E(kin)=1756.023 temperature=99.715 | | Etotal =-16284.209 grad(E)=14.236 E(BOND)=775.099 E(ANGL)=572.536 | | E(DIHE)=839.999 E(IMPR)=90.080 E(VDW )=938.194 E(ELEC)=-20067.245 | | E(HARM)=540.916 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=22.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.244 E(kin)=105.184 temperature=5.973 | | Etotal =101.737 grad(E)=1.364 E(BOND)=79.378 E(ANGL)=46.513 | | E(DIHE)=4.337 E(IMPR)=1.513 E(VDW )=20.274 E(ELEC)=31.843 | | E(HARM)=5.666 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.353 | | 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)=-14628.609 E(kin)=1687.318 temperature=95.813 | | Etotal =-16315.927 grad(E)=14.062 E(BOND)=769.236 E(ANGL)=564.948 | | E(DIHE)=837.714 E(IMPR)=89.668 E(VDW )=927.898 E(ELEC)=-20051.992 | | E(HARM)=521.023 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=21.942 | | 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 150 steps ----------------------- | E(kin)+E(total)=372.233 E(kin)=192.654 temperature=10.940 | | Etotal =275.685 grad(E)=1.858 E(BOND)=89.429 E(ANGL)=74.456 | | E(DIHE)=4.647 E(IMPR)=5.724 E(VDW )=29.402 E(ELEC)=88.522 | | E(HARM)=131.351 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=2.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14596.268 E(kin)=1704.381 temperature=96.782 | | Etotal =-16300.649 grad(E)=14.603 E(BOND)=781.158 E(ANGL)=572.682 | | E(DIHE)=850.828 E(IMPR)=91.126 E(VDW )=920.433 E(ELEC)=-20083.590 | | E(HARM)=540.759 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=21.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14555.291 E(kin)=1774.711 temperature=100.776 | | Etotal =-16330.002 grad(E)=14.227 E(BOND)=761.065 E(ANGL)=566.929 | | E(DIHE)=850.700 E(IMPR)=92.933 E(VDW )=918.953 E(ELEC)=-20082.577 | | E(HARM)=534.781 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=23.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.521 E(kin)=72.381 temperature=4.110 | | Etotal =69.994 grad(E)=0.731 E(BOND)=56.444 E(ANGL)=29.037 | | E(DIHE)=2.077 E(IMPR)=0.638 E(VDW )=5.578 E(ELEC)=28.141 | | E(HARM)=4.579 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14610.280 E(kin)=1709.166 temperature=97.054 | | Etotal =-16319.446 grad(E)=14.103 E(BOND)=767.193 E(ANGL)=565.444 | | E(DIHE)=840.960 E(IMPR)=90.484 E(VDW )=925.662 E(ELEC)=-20059.639 | | E(HARM)=524.463 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=22.281 | | 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)=324.118 E(kin)=174.867 temperature=9.930 | | Etotal =241.378 grad(E)=1.652 E(BOND)=82.506 E(ANGL)=66.101 | | E(DIHE)=6.992 E(IMPR)=5.165 E(VDW )=25.906 E(ELEC)=79.060 | | E(HARM)=113.932 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 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] : 44.44251 9.75062 -24.33704 velocity [A/ps] : -0.00082 0.00444 0.01587 ang. mom. [amu A/ps] : 33542.69502 59641.65082 188584.25390 kin. ener. [Kcal/mol] : 0.09609 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44251 9.75062 -24.33704 velocity [A/ps] : 0.00919 0.01769 -0.01728 ang. mom. [amu A/ps] : -34381.14023 -77753.21788 -62584.60464 kin. ener. [Kcal/mol] : 0.24565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44251 9.75062 -24.33704 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)=-13285.619 E(kin)=3555.789 temperature=201.913 | | Etotal =-16841.408 grad(E)=14.312 E(BOND)=781.158 E(ANGL)=572.682 | | E(DIHE)=850.828 E(IMPR)=91.126 E(VDW )=920.433 E(ELEC)=-20083.590 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=21.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10970.641 E(kin)=3289.936 temperature=186.817 | | Etotal =-14260.577 grad(E)=23.502 E(BOND)=1495.155 E(ANGL)=1018.387 | | E(DIHE)=834.519 E(IMPR)=111.140 E(VDW )=852.135 E(ELEC)=-19651.186 | | E(HARM)=1033.577 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=34.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11897.406 E(kin)=3142.581 temperature=178.449 | | Etotal =-15039.987 grad(E)=21.276 E(BOND)=1267.061 E(ANGL)=898.533 | | E(DIHE)=840.862 E(IMPR)=101.643 E(VDW )=968.150 E(ELEC)=-19957.746 | | E(HARM)=808.816 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=26.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=746.810 E(kin)=210.070 temperature=11.929 | | Etotal =632.446 grad(E)=1.858 E(BOND)=124.735 E(ANGL)=101.343 | | E(DIHE)=4.880 E(IMPR)=4.996 E(VDW )=69.285 E(ELEC)=180.865 | | E(HARM)=349.645 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=3.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11056.544 E(kin)=3546.093 temperature=201.363 | | Etotal =-14602.637 grad(E)=23.724 E(BOND)=1374.827 E(ANGL)=1009.587 | | E(DIHE)=831.020 E(IMPR)=96.621 E(VDW )=1058.597 E(ELEC)=-19946.360 | | E(HARM)=945.001 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=21.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10971.339 E(kin)=3545.192 temperature=201.311 | | Etotal =-14516.531 grad(E)=22.852 E(BOND)=1383.732 E(ANGL)=980.809 | | E(DIHE)=830.592 E(IMPR)=107.736 E(VDW )=922.227 E(ELEC)=-19765.358 | | E(HARM)=991.430 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=26.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.600 E(kin)=122.784 temperature=6.972 | | Etotal =129.759 grad(E)=1.067 E(BOND)=87.614 E(ANGL)=68.504 | | E(DIHE)=1.492 E(IMPR)=4.590 E(VDW )=63.877 E(ELEC)=102.341 | | E(HARM)=20.724 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=3.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11434.373 E(kin)=3343.886 temperature=189.880 | | Etotal =-14778.259 grad(E)=22.064 E(BOND)=1325.396 E(ANGL)=939.671 | | E(DIHE)=835.727 E(IMPR)=104.690 E(VDW )=945.188 E(ELEC)=-19861.552 | | E(HARM)=900.123 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=26.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=702.942 E(kin)=264.814 temperature=15.037 | | Etotal =526.227 grad(E)=1.708 E(BOND)=122.558 E(ANGL)=95.781 | | E(DIHE)=6.276 E(IMPR)=5.683 E(VDW )=70.481 E(ELEC)=175.631 | | E(HARM)=263.965 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=3.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11025.712 E(kin)=3540.962 temperature=201.071 | | Etotal =-14566.674 grad(E)=22.621 E(BOND)=1398.994 E(ANGL)=940.252 | | E(DIHE)=841.245 E(IMPR)=98.821 E(VDW )=931.411 E(ELEC)=-19788.782 | | E(HARM)=974.137 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=28.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11082.080 E(kin)=3515.677 temperature=199.635 | | Etotal =-14597.757 grad(E)=22.606 E(BOND)=1373.003 E(ANGL)=978.788 | | E(DIHE)=835.555 E(IMPR)=99.653 E(VDW )=987.922 E(ELEC)=-19823.558 | | E(HARM)=915.580 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=29.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.277 E(kin)=103.066 temperature=5.853 | | Etotal =105.195 grad(E)=0.958 E(BOND)=80.077 E(ANGL)=52.280 | | E(DIHE)=2.661 E(IMPR)=2.673 E(VDW )=41.138 E(ELEC)=59.563 | | E(HARM)=23.935 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11316.942 E(kin)=3401.150 temperature=193.132 | | Etotal =-14718.092 grad(E)=22.245 E(BOND)=1341.265 E(ANGL)=952.710 | | E(DIHE)=835.670 E(IMPR)=103.011 E(VDW )=959.433 E(ELEC)=-19848.887 | | E(HARM)=905.275 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=27.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=597.672 E(kin)=238.433 temperature=13.539 | | Etotal =442.198 grad(E)=1.522 E(BOND)=112.494 E(ANGL)=85.832 | | E(DIHE)=5.350 E(IMPR)=5.436 E(VDW )=65.434 E(ELEC)=148.552 | | E(HARM)=216.092 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=3.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11117.666 E(kin)=3627.193 temperature=205.968 | | Etotal =-14744.859 grad(E)=21.685 E(BOND)=1325.718 E(ANGL)=909.610 | | E(DIHE)=858.384 E(IMPR)=93.519 E(VDW )=974.767 E(ELEC)=-19817.437 | | E(HARM)=874.330 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=27.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11057.480 E(kin)=3539.890 temperature=201.010 | | Etotal =-14597.370 grad(E)=22.613 E(BOND)=1366.259 E(ANGL)=968.885 | | E(DIHE)=852.673 E(IMPR)=103.940 E(VDW )=924.470 E(ELEC)=-19789.094 | | E(HARM)=940.740 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=28.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.864 E(kin)=75.914 temperature=4.311 | | Etotal =78.659 grad(E)=0.599 E(BOND)=70.147 E(ANGL)=42.725 | | E(DIHE)=4.927 E(IMPR)=4.474 E(VDW )=21.909 E(ELEC)=43.957 | | E(HARM)=31.641 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=1.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11252.076 E(kin)=3435.835 temperature=195.102 | | Etotal =-14687.911 grad(E)=22.337 E(BOND)=1347.514 E(ANGL)=956.754 | | E(DIHE)=839.920 E(IMPR)=103.243 E(VDW )=950.692 E(ELEC)=-19833.939 | | E(HARM)=914.141 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=27.669 | | 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 200 steps ----------------------- | E(kin)+E(total)=529.765 E(kin)=218.375 temperature=12.400 | | Etotal =388.501 grad(E)=1.361 E(BOND)=104.108 E(ANGL)=77.658 | | E(DIHE)=9.041 E(IMPR)=5.228 E(VDW )=59.670 E(ELEC)=133.057 | | E(HARM)=188.436 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=3.160 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44217 9.75042 -24.33958 velocity [A/ps] : 0.00374 -0.02508 -0.02977 ang. mom. [amu A/ps] :-118078.19377 177116.91739 -14523.43887 kin. ener. [Kcal/mol] : 0.53982 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44217 9.75042 -24.33958 velocity [A/ps] : -0.00625 0.03224 -0.00121 ang. mom. [amu A/ps] : 6809.81112-285311.06148 16927.42663 kin. ener. [Kcal/mol] : 0.38118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44217 9.75042 -24.33958 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)=-10356.693 E(kin)=5262.496 temperature=298.827 | | Etotal =-15619.189 grad(E)=21.322 E(BOND)=1325.718 E(ANGL)=909.610 | | E(DIHE)=858.384 E(IMPR)=93.519 E(VDW )=974.767 E(ELEC)=-19817.437 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=27.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7356.614 E(kin)=5087.657 temperature=288.899 | | Etotal =-12444.271 grad(E)=29.465 E(BOND)=2127.972 E(ANGL)=1478.693 | | E(DIHE)=844.526 E(IMPR)=116.231 E(VDW )=857.550 E(ELEC)=-19356.456 | | E(HARM)=1444.689 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=36.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8597.071 E(kin)=4792.431 temperature=272.135 | | Etotal =-13389.501 grad(E)=27.213 E(BOND)=1826.115 E(ANGL)=1294.198 | | E(DIHE)=851.000 E(IMPR)=107.298 E(VDW )=953.133 E(ELEC)=-19580.172 | | E(HARM)=1115.798 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=34.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=973.782 E(kin)=243.011 temperature=13.799 | | Etotal =838.793 grad(E)=1.757 E(BOND)=153.397 E(ANGL)=138.919 | | E(DIHE)=5.514 E(IMPR)=6.360 E(VDW )=78.448 E(ELEC)=206.038 | | E(HARM)=482.876 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=2.881 | | 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 563862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7489.089 E(kin)=5297.973 temperature=300.842 | | Etotal =-12787.062 grad(E)=29.679 E(BOND)=2062.985 E(ANGL)=1459.455 | | E(DIHE)=842.817 E(IMPR)=108.174 E(VDW )=1078.922 E(ELEC)=-19689.629 | | E(HARM)=1312.125 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=31.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7398.017 E(kin)=5312.276 temperature=301.654 | | Etotal =-12710.293 grad(E)=28.876 E(BOND)=2011.471 E(ANGL)=1417.015 | | E(DIHE)=842.129 E(IMPR)=113.058 E(VDW )=951.027 E(ELEC)=-19440.737 | | E(HARM)=1351.243 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=35.208 | | 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)=44.325 E(kin)=111.841 temperature=6.351 | | Etotal =121.448 grad(E)=0.884 E(BOND)=97.634 E(ANGL)=75.841 | | E(DIHE)=3.584 E(IMPR)=2.303 E(VDW )=59.031 E(ELEC)=103.861 | | E(HARM)=22.503 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7997.544 E(kin)=5052.353 temperature=286.895 | | Etotal =-13049.897 grad(E)=28.044 E(BOND)=1918.793 E(ANGL)=1355.607 | | E(DIHE)=846.564 E(IMPR)=110.178 E(VDW )=952.080 E(ELEC)=-19510.454 | | E(HARM)=1233.520 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=35.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=913.532 E(kin)=321.467 temperature=18.254 | | Etotal =688.834 grad(E)=1.620 E(BOND)=158.495 E(ANGL)=127.657 | | E(DIHE)=6.426 E(IMPR)=5.583 E(VDW )=69.430 E(ELEC)=177.426 | | E(HARM)=361.519 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=3.336 | | 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 564124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7451.403 E(kin)=5208.536 temperature=295.763 | | Etotal =-12659.939 grad(E)=28.987 E(BOND)=1982.297 E(ANGL)=1431.499 | | E(DIHE)=866.946 E(IMPR)=110.814 E(VDW )=944.911 E(ELEC)=-19382.558 | | E(HARM)=1341.002 E(CDIH)=10.729 E(NCS )=0.000 E(NOE )=34.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7541.067 E(kin)=5272.944 temperature=299.421 | | Etotal =-12814.010 grad(E)=28.648 E(BOND)=1977.679 E(ANGL)=1396.648 | | E(DIHE)=852.332 E(IMPR)=105.843 E(VDW )=981.204 E(ELEC)=-19464.327 | | E(HARM)=1299.149 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=29.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.032 E(kin)=100.999 temperature=5.735 | | Etotal =113.377 grad(E)=0.783 E(BOND)=72.676 E(ANGL)=64.681 | | E(DIHE)=6.067 E(IMPR)=1.818 E(VDW )=61.353 E(ELEC)=88.960 | | E(HARM)=31.721 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7845.385 E(kin)=5125.883 temperature=291.070 | | Etotal =-12971.268 grad(E)=28.245 E(BOND)=1938.422 E(ANGL)=1369.287 | | E(DIHE)=848.487 E(IMPR)=108.733 E(VDW )=961.788 E(ELEC)=-19495.079 | | E(HARM)=1255.396 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=33.103 | | 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 150 steps ----------------------- | E(kin)+E(total)=776.676 E(kin)=288.284 temperature=16.370 | | Etotal =577.043 grad(E)=1.427 E(BOND)=138.846 E(ANGL)=112.397 | | E(DIHE)=6.870 E(IMPR)=5.105 E(VDW )=68.241 E(ELEC)=155.233 | | E(HARM)=297.361 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=4.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7620.361 E(kin)=5461.624 temperature=310.135 | | Etotal =-13081.985 grad(E)=27.512 E(BOND)=1835.169 E(ANGL)=1312.461 | | E(DIHE)=866.461 E(IMPR)=119.784 E(VDW )=1036.873 E(ELEC)=-19574.319 | | E(HARM)=1270.250 E(CDIH)=13.765 E(NCS )=0.000 E(NOE )=37.570 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7490.874 E(kin)=5316.919 temperature=301.918 | | Etotal =-12807.793 grad(E)=28.657 E(BOND)=1972.010 E(ANGL)=1405.585 | | E(DIHE)=867.724 E(IMPR)=118.097 E(VDW )=954.687 E(ELEC)=-19478.106 | | E(HARM)=1309.198 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=32.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.096 E(kin)=73.408 temperature=4.168 | | Etotal =109.616 grad(E)=0.598 E(BOND)=73.987 E(ANGL)=55.954 | | E(DIHE)=3.283 E(IMPR)=2.663 E(VDW )=35.679 E(ELEC)=97.036 | | E(HARM)=22.035 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=2.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7756.757 E(kin)=5173.642 temperature=293.782 | | Etotal =-12930.399 grad(E)=28.348 E(BOND)=1946.819 E(ANGL)=1378.361 | | E(DIHE)=853.296 E(IMPR)=111.074 E(VDW )=960.013 E(ELEC)=-19490.835 | | E(HARM)=1268.847 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=33.052 | | E(COUP)=0.000 E(CARB)=0.000 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)=690.660 E(kin)=265.557 temperature=15.080 | | Etotal =507.689 grad(E)=1.284 E(BOND)=126.644 E(ANGL)=102.492 | | E(DIHE)=10.367 E(IMPR)=6.145 E(VDW )=61.809 E(ELEC)=143.112 | | E(HARM)=258.808 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=3.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43832 9.75203 -24.33953 velocity [A/ps] : -0.02438 0.02024 -0.00325 ang. mom. [amu A/ps] : -81265.42711-210977.70796 -63438.22757 kin. ener. [Kcal/mol] : 0.35810 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43832 9.75203 -24.33953 velocity [A/ps] : 0.03080 -0.01709 -0.00698 ang. mom. [amu A/ps] : -26406.34775 27575.30263 61272.21482 kin. ener. [Kcal/mol] : 0.45530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43832 9.75203 -24.33953 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)=-7261.616 E(kin)=7090.619 temperature=402.636 | | Etotal =-14352.236 grad(E)=27.035 E(BOND)=1835.169 E(ANGL)=1312.461 | | E(DIHE)=866.461 E(IMPR)=119.784 E(VDW )=1036.873 E(ELEC)=-19574.319 | | E(HARM)=0.000 E(CDIH)=13.765 E(NCS )=0.000 E(NOE )=37.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3792.412 E(kin)=6807.501 temperature=386.560 | | Etotal =-10599.914 grad(E)=34.318 E(BOND)=2743.171 E(ANGL)=1845.802 | | E(DIHE)=862.827 E(IMPR)=137.999 E(VDW )=807.271 E(ELEC)=-18946.933 | | E(HARM)=1903.706 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=34.321 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5270.789 E(kin)=6473.609 temperature=367.600 | | Etotal =-11744.398 grad(E)=31.927 E(BOND)=2389.626 E(ANGL)=1710.051 | | E(DIHE)=862.737 E(IMPR)=128.454 E(VDW )=965.674 E(ELEC)=-19329.994 | | E(HARM)=1478.939 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=39.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1165.356 E(kin)=290.043 temperature=16.470 | | Etotal =1035.775 grad(E)=1.655 E(BOND)=185.008 E(ANGL)=154.809 | | E(DIHE)=6.497 E(IMPR)=8.186 E(VDW )=130.663 E(ELEC)=253.068 | | E(HARM)=647.886 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=2.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3877.522 E(kin)=7061.005 temperature=400.955 | | Etotal =-10938.526 grad(E)=34.167 E(BOND)=2649.864 E(ANGL)=1869.248 | | E(DIHE)=848.676 E(IMPR)=116.004 E(VDW )=1051.468 E(ELEC)=-19185.274 | | E(HARM)=1673.690 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=30.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3801.474 E(kin)=7064.962 temperature=401.179 | | Etotal =-10866.436 grad(E)=33.750 E(BOND)=2622.964 E(ANGL)=1823.886 | | E(DIHE)=855.145 E(IMPR)=132.223 E(VDW )=938.263 E(ELEC)=-19006.119 | | E(HARM)=1717.577 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=38.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.977 E(kin)=129.213 temperature=7.337 | | Etotal =142.393 grad(E)=0.761 E(BOND)=117.000 E(ANGL)=64.100 | | E(DIHE)=5.004 E(IMPR)=7.834 E(VDW )=82.311 E(ELEC)=93.822 | | E(HARM)=63.071 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4536.132 E(kin)=6769.286 temperature=384.389 | | Etotal =-11305.417 grad(E)=32.838 E(BOND)=2506.295 E(ANGL)=1766.969 | | E(DIHE)=858.941 E(IMPR)=130.339 E(VDW )=951.969 E(ELEC)=-19168.056 | | E(HARM)=1598.258 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=39.056 | | 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 100 steps ----------------------- | E(kin)+E(total)=1104.896 E(kin)=371.261 temperature=21.082 | | Etotal =859.800 grad(E)=1.578 E(BOND)=193.830 E(ANGL)=131.442 | | E(DIHE)=6.931 E(IMPR)=8.231 E(VDW )=110.054 E(ELEC)=250.293 | | E(HARM)=475.504 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=3.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3847.350 E(kin)=7084.787 temperature=402.305 | | Etotal =-10932.137 grad(E)=33.276 E(BOND)=2549.433 E(ANGL)=1884.336 | | E(DIHE)=855.985 E(IMPR)=125.250 E(VDW )=921.517 E(ELEC)=-18970.234 | | E(HARM)=1652.199 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=36.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3874.281 E(kin)=7038.399 temperature=399.671 | | Etotal =-10912.680 grad(E)=33.626 E(BOND)=2595.670 E(ANGL)=1811.877 | | E(DIHE)=851.532 E(IMPR)=115.260 E(VDW )=995.952 E(ELEC)=-19023.313 | | E(HARM)=1690.449 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=38.619 | | 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)=31.644 E(kin)=98.680 temperature=5.603 | | Etotal =100.862 grad(E)=0.613 E(BOND)=94.210 E(ANGL)=57.084 | | E(DIHE)=2.714 E(IMPR)=3.600 E(VDW )=42.871 E(ELEC)=73.552 | | E(HARM)=19.567 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=7.044 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4315.515 E(kin)=6858.990 temperature=389.483 | | Etotal =-11174.505 grad(E)=33.101 E(BOND)=2536.087 E(ANGL)=1781.938 | | E(DIHE)=856.471 E(IMPR)=125.312 E(VDW )=966.630 E(ELEC)=-19119.809 | | E(HARM)=1628.988 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=38.910 | | 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)=954.747 E(kin)=333.511 temperature=18.938 | | Etotal =728.358 grad(E)=1.387 E(BOND)=172.570 E(ANGL)=114.247 | | E(DIHE)=6.832 E(IMPR)=10.000 E(VDW )=95.484 E(ELEC)=219.598 | | E(HARM)=390.835 E(CDIH)=3.511 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 563837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3955.813 E(kin)=7197.079 temperature=408.681 | | Etotal =-11152.892 grad(E)=32.596 E(BOND)=2492.450 E(ANGL)=1759.439 | | E(DIHE)=867.747 E(IMPR)=124.646 E(VDW )=1013.495 E(ELEC)=-19085.467 | | E(HARM)=1618.508 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=43.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3896.413 E(kin)=7064.048 temperature=401.127 | | Etotal =-10960.461 grad(E)=33.598 E(BOND)=2583.814 E(ANGL)=1801.142 | | E(DIHE)=864.776 E(IMPR)=127.503 E(VDW )=938.530 E(ELEC)=-19006.811 | | E(HARM)=1673.673 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=44.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.564 E(kin)=82.900 temperature=4.707 | | Etotal =88.001 grad(E)=0.524 E(BOND)=92.959 E(ANGL)=45.741 | | E(DIHE)=3.512 E(IMPR)=3.418 E(VDW )=37.696 E(ELEC)=62.491 | | E(HARM)=21.770 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4210.739 E(kin)=6910.255 temperature=392.394 | | Etotal =-11120.994 grad(E)=33.225 E(BOND)=2548.019 E(ANGL)=1786.739 | | E(DIHE)=858.548 E(IMPR)=125.860 E(VDW )=959.605 E(ELEC)=-19091.559 | | E(HARM)=1640.159 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=40.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=846.663 E(kin)=304.999 temperature=17.319 | | Etotal =639.066 grad(E)=1.248 E(BOND)=157.869 E(ANGL)=101.889 | | E(DIHE)=7.143 E(IMPR)=8.878 E(VDW )=85.680 E(ELEC)=198.842 | | E(HARM)=339.201 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43541 9.74597 -24.33191 velocity [A/ps] : 0.02127 0.00290 0.02868 ang. mom. [amu A/ps] : -10066.59722 65272.36102 -26649.47999 kin. ener. [Kcal/mol] : 0.45300 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43541 9.74597 -24.33191 velocity [A/ps] : -0.05449 -0.01860 0.02257 ang. mom. [amu A/ps] :-212600.26073 207006.86873-174695.97071 kin. ener. [Kcal/mol] : 1.35036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43541 9.74597 -24.33191 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)=-4016.933 E(kin)=8754.467 temperature=497.117 | | Etotal =-12771.400 grad(E)=32.122 E(BOND)=2492.450 E(ANGL)=1759.439 | | E(DIHE)=867.747 E(IMPR)=124.646 E(VDW )=1013.495 E(ELEC)=-19085.467 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=43.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-88.100 E(kin)=8710.861 temperature=494.641 | | Etotal =-8798.961 grad(E)=38.116 E(BOND)=3209.841 E(ANGL)=2255.853 | | E(DIHE)=860.690 E(IMPR)=150.791 E(VDW )=807.486 E(ELEC)=-18398.426 | | E(HARM)=2246.365 E(CDIH)=21.464 E(NCS )=0.000 E(NOE )=46.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.618 E(kin)=8162.033 temperature=463.476 | | Etotal =-10000.652 grad(E)=36.310 E(BOND)=2927.800 E(ANGL)=2096.813 | | E(DIHE)=865.791 E(IMPR)=133.822 E(VDW )=943.615 E(ELEC)=-18769.092 | | E(HARM)=1740.696 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=45.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1336.070 E(kin)=302.017 temperature=17.150 | | Etotal =1224.529 grad(E)=1.623 E(BOND)=191.067 E(ANGL)=157.388 | | E(DIHE)=5.305 E(IMPR)=8.776 E(VDW )=128.665 E(ELEC)=281.861 | | E(HARM)=783.949 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=3.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-184.691 E(kin)=8755.847 temperature=497.195 | | Etotal =-8940.538 grad(E)=38.913 E(BOND)=3209.297 E(ANGL)=2372.944 | | E(DIHE)=848.248 E(IMPR)=126.267 E(VDW )=1046.396 E(ELEC)=-18670.174 | | E(HARM)=2070.333 E(CDIH)=12.748 E(NCS )=0.000 E(NOE )=43.403 | | 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)=-91.990 E(kin)=8824.399 temperature=501.088 | | Etotal =-8916.389 grad(E)=38.227 E(BOND)=3192.710 E(ANGL)=2273.618 | | E(DIHE)=850.885 E(IMPR)=143.098 E(VDW )=895.072 E(ELEC)=-18394.669 | | E(HARM)=2062.685 E(CDIH)=13.668 E(NCS )=0.000 E(NOE )=46.543 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.880 E(kin)=105.148 temperature=5.971 | | Etotal =120.839 grad(E)=0.735 E(BOND)=90.252 E(ANGL)=81.726 | | E(DIHE)=5.546 E(IMPR)=11.185 E(VDW )=61.485 E(ELEC)=108.789 | | E(HARM)=57.146 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-965.304 E(kin)=8493.216 temperature=482.282 | | Etotal =-9458.520 grad(E)=37.268 E(BOND)=3060.255 E(ANGL)=2185.216 | | E(DIHE)=858.338 E(IMPR)=138.460 E(VDW )=919.344 E(ELEC)=-18581.880 | | E(HARM)=1901.690 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=45.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1287.017 E(kin)=401.020 temperature=22.772 | | Etotal =1025.155 grad(E)=1.583 E(BOND)=199.675 E(ANGL)=153.428 | | E(DIHE)=9.220 E(IMPR)=11.072 E(VDW )=103.714 E(ELEC)=284.057 | | E(HARM)=578.654 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-404.443 E(kin)=8780.934 temperature=498.620 | | Etotal =-9185.377 grad(E)=37.979 E(BOND)=3067.084 E(ANGL)=2291.540 | | E(DIHE)=857.770 E(IMPR)=143.543 E(VDW )=896.870 E(ELEC)=-18517.149 | | E(HARM)=2007.010 E(CDIH)=13.153 E(NCS )=0.000 E(NOE )=54.802 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-324.985 E(kin)=8840.006 temperature=501.974 | | Etotal =-9164.991 grad(E)=37.973 E(BOND)=3155.050 E(ANGL)=2257.232 | | E(DIHE)=841.490 E(IMPR)=136.059 E(VDW )=1000.817 E(ELEC)=-18662.290 | | E(HARM)=2040.048 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=52.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.187 E(kin)=82.245 temperature=4.670 | | Etotal =90.357 grad(E)=0.550 E(BOND)=71.991 E(ANGL)=67.319 | | E(DIHE)=7.968 E(IMPR)=4.654 E(VDW )=80.568 E(ELEC)=72.810 | | E(HARM)=25.145 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=6.292 | | 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)=-751.865 E(kin)=8608.813 temperature=488.846 | | Etotal =-9360.677 grad(E)=37.503 E(BOND)=3091.853 E(ANGL)=2209.221 | | E(DIHE)=852.722 E(IMPR)=137.660 E(VDW )=946.502 E(ELEC)=-18608.683 | | E(HARM)=1947.810 E(CDIH)=13.951 E(NCS )=0.000 E(NOE )=48.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1093.966 E(kin)=369.041 temperature=20.956 | | Etotal =849.998 grad(E)=1.372 E(BOND)=174.082 E(ANGL)=135.486 | | E(DIHE)=11.870 E(IMPR)=9.499 E(VDW )=103.971 E(ELEC)=238.739 | | E(HARM)=477.170 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-308.426 E(kin)=9060.567 temperature=514.498 | | Etotal =-9368.993 grad(E)=36.642 E(BOND)=3031.993 E(ANGL)=2156.224 | | E(DIHE)=886.669 E(IMPR)=142.536 E(VDW )=941.732 E(ELEC)=-18569.816 | | E(HARM)=1989.980 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=39.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-319.190 E(kin)=8795.629 temperature=499.454 | | Etotal =-9114.819 grad(E)=37.842 E(BOND)=3144.342 E(ANGL)=2259.640 | | E(DIHE)=869.255 E(IMPR)=141.792 E(VDW )=901.907 E(ELEC)=-18551.363 | | E(HARM)=2060.345 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.173 E(kin)=99.889 temperature=5.672 | | Etotal =104.147 grad(E)=0.697 E(BOND)=79.714 E(ANGL)=67.768 | | E(DIHE)=14.435 E(IMPR)=1.213 E(VDW )=22.704 E(ELEC)=51.914 | | E(HARM)=36.254 E(CDIH)=3.255 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-643.696 E(kin)=8655.517 temperature=491.498 | | Etotal =-9299.213 grad(E)=37.588 E(BOND)=3104.976 E(ANGL)=2221.826 | | E(DIHE)=856.855 E(IMPR)=138.693 E(VDW )=935.353 E(ELEC)=-18594.353 | | E(HARM)=1975.943 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=47.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=965.991 E(kin)=333.439 temperature=18.934 | | Etotal =745.599 grad(E)=1.247 E(BOND)=157.587 E(ANGL)=124.065 | | E(DIHE)=14.457 E(IMPR)=8.440 E(VDW )=92.786 E(ELEC)=209.850 | | E(HARM)=416.499 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=6.412 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.01607 -0.00939 -0.00186 ang. mom. [amu A/ps] : 77190.93439 212514.72912 400334.70158 kin. ener. [Kcal/mol] : 0.12354 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.01510 0.01308 -0.01852 ang. mom. [amu A/ps] :-433662.50210 34103.59981-127961.63976 kin. ener. [Kcal/mol] : 0.26206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 14996 exclusions, 5050 interactions(1-4) and 9946 GB exclusions NBONDS: found 564781 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)=-755.695 E(kin)=8829.941 temperature=501.402 | | Etotal =-9585.636 grad(E)=36.192 E(BOND)=3031.993 E(ANGL)=2156.224 | | E(DIHE)=2660.007 E(IMPR)=142.536 E(VDW )=941.732 E(ELEC)=-18569.816 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=39.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-613.731 E(kin)=8843.061 temperature=502.147 | | Etotal =-9456.793 grad(E)=36.344 E(BOND)=2900.049 E(ANGL)=2440.719 | | E(DIHE)=2215.749 E(IMPR)=172.907 E(VDW )=729.846 E(ELEC)=-17993.303 | | E(HARM)=0.000 E(CDIH)=13.706 E(NCS )=0.000 E(NOE )=63.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-634.507 E(kin)=8787.943 temperature=499.018 | | Etotal =-9422.451 grad(E)=36.334 E(BOND)=2944.214 E(ANGL)=2381.212 | | E(DIHE)=2386.014 E(IMPR)=167.246 E(VDW )=931.860 E(ELEC)=-18304.237 | | E(HARM)=0.000 E(CDIH)=16.239 E(NCS )=0.000 E(NOE )=55.003 | | 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)=90.962 E(kin)=84.213 temperature=4.782 | | Etotal =108.074 grad(E)=0.205 E(BOND)=57.980 E(ANGL)=81.790 | | E(DIHE)=124.369 E(IMPR)=8.440 E(VDW )=130.658 E(ELEC)=203.798 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=7.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-847.711 E(kin)=8766.159 temperature=497.781 | | Etotal =-9613.870 grad(E)=36.736 E(BOND)=2872.310 E(ANGL)=2525.093 | | E(DIHE)=2094.262 E(IMPR)=196.932 E(VDW )=483.193 E(ELEC)=-17880.132 | | E(HARM)=0.000 E(CDIH)=27.863 E(NCS )=0.000 E(NOE )=66.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-823.256 E(kin)=8835.326 temperature=501.708 | | Etotal =-9658.582 grad(E)=36.067 E(BOND)=2882.748 E(ANGL)=2448.737 | | E(DIHE)=2127.646 E(IMPR)=183.371 E(VDW )=551.532 E(ELEC)=-17932.994 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=63.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.415 E(kin)=90.803 temperature=5.156 | | Etotal =108.398 grad(E)=0.630 E(BOND)=54.549 E(ANGL)=63.658 | | E(DIHE)=27.022 E(IMPR)=11.189 E(VDW )=86.961 E(ELEC)=59.145 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-728.882 E(kin)=8811.635 temperature=500.363 | | Etotal =-9540.516 grad(E)=36.200 E(BOND)=2913.481 E(ANGL)=2414.975 | | E(DIHE)=2256.830 E(IMPR)=175.308 E(VDW )=741.696 E(ELEC)=-18118.615 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=59.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.934 E(kin)=90.718 temperature=5.151 | | Etotal =160.170 grad(E)=0.487 E(BOND)=64.133 E(ANGL)=80.690 | | E(DIHE)=157.440 E(IMPR)=12.776 E(VDW )=220.180 E(ELEC)=238.687 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=8.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1016.290 E(kin)=8775.151 temperature=498.291 | | Etotal =-9791.441 grad(E)=36.816 E(BOND)=2822.894 E(ANGL)=2552.704 | | E(DIHE)=2008.660 E(IMPR)=209.396 E(VDW )=589.775 E(ELEC)=-18071.476 | | E(HARM)=0.000 E(CDIH)=20.349 E(NCS )=0.000 E(NOE )=76.257 | | 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)=-942.987 E(kin)=8828.732 temperature=501.334 | | Etotal =-9771.719 grad(E)=35.900 E(BOND)=2858.135 E(ANGL)=2465.921 | | E(DIHE)=2054.905 E(IMPR)=195.610 E(VDW )=514.096 E(ELEC)=-17943.793 | | E(HARM)=0.000 E(CDIH)=17.135 E(NCS )=0.000 E(NOE )=66.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.891 E(kin)=84.983 temperature=4.826 | | Etotal =108.586 grad(E)=0.524 E(BOND)=52.665 E(ANGL)=65.646 | | E(DIHE)=19.230 E(IMPR)=5.803 E(VDW )=39.887 E(ELEC)=87.344 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=7.459 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-800.250 E(kin)=8817.334 temperature=500.687 | | Etotal =-9617.584 grad(E)=36.100 E(BOND)=2895.032 E(ANGL)=2431.957 | | E(DIHE)=2189.521 E(IMPR)=182.076 E(VDW )=665.829 E(ELEC)=-18060.341 | | E(HARM)=0.000 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=61.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.734 E(kin)=89.212 temperature=5.066 | | Etotal =181.417 grad(E)=0.519 E(BOND)=65.934 E(ANGL)=79.711 | | E(DIHE)=160.340 E(IMPR)=14.548 E(VDW )=210.621 E(ELEC)=217.522 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=8.831 | | 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 573195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1315.908 E(kin)=8864.479 temperature=503.364 | | Etotal =-10180.387 grad(E)=35.428 E(BOND)=2747.869 E(ANGL)=2579.165 | | E(DIHE)=1964.990 E(IMPR)=196.243 E(VDW )=624.205 E(ELEC)=-18393.128 | | E(HARM)=0.000 E(CDIH)=29.326 E(NCS )=0.000 E(NOE )=70.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1181.646 E(kin)=8840.936 temperature=502.027 | | Etotal =-10022.582 grad(E)=35.688 E(BOND)=2832.314 E(ANGL)=2499.649 | | E(DIHE)=1976.639 E(IMPR)=200.538 E(VDW )=586.108 E(ELEC)=-18218.525 | | E(HARM)=0.000 E(CDIH)=20.668 E(NCS )=0.000 E(NOE )=80.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.965 E(kin)=77.157 temperature=4.381 | | Etotal =118.104 grad(E)=0.632 E(BOND)=50.783 E(ANGL)=60.122 | | E(DIHE)=17.824 E(IMPR)=4.528 E(VDW )=21.329 E(ELEC)=71.580 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=11.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-895.599 E(kin)=8823.234 temperature=501.022 | | Etotal =-9718.834 grad(E)=35.997 E(BOND)=2879.353 E(ANGL)=2448.880 | | E(DIHE)=2136.301 E(IMPR)=186.691 E(VDW )=645.899 E(ELEC)=-18099.887 | | E(HARM)=0.000 E(CDIH)=17.662 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 200 steps ----------------------- | E(kin)+E(total)=215.812 E(kin)=86.959 temperature=4.938 | | Etotal =242.746 grad(E)=0.578 E(BOND)=68.138 E(ANGL)=80.797 | | E(DIHE)=166.908 E(IMPR)=15.092 E(VDW )=185.947 E(ELEC)=203.616 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=12.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1629.871 E(kin)=8834.132 temperature=501.640 | | Etotal =-10464.003 grad(E)=35.005 E(BOND)=2766.910 E(ANGL)=2448.355 | | E(DIHE)=1973.049 E(IMPR)=197.083 E(VDW )=684.481 E(ELEC)=-18634.340 | | E(HARM)=0.000 E(CDIH)=19.155 E(NCS )=0.000 E(NOE )=81.304 | | 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)=-1476.025 E(kin)=8842.982 temperature=502.143 | | Etotal =-10319.007 grad(E)=35.487 E(BOND)=2802.186 E(ANGL)=2474.552 | | E(DIHE)=1961.512 E(IMPR)=201.961 E(VDW )=682.129 E(ELEC)=-18536.016 | | E(HARM)=0.000 E(CDIH)=20.956 E(NCS )=0.000 E(NOE )=73.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.943 E(kin)=50.217 temperature=2.852 | | Etotal =111.384 grad(E)=0.368 E(BOND)=40.954 E(ANGL)=49.659 | | E(DIHE)=8.225 E(IMPR)=7.259 E(VDW )=15.559 E(ELEC)=84.200 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=4.565 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1011.684 E(kin)=8827.184 temperature=501.246 | | Etotal =-9838.868 grad(E)=35.895 E(BOND)=2863.919 E(ANGL)=2454.014 | | E(DIHE)=2101.343 E(IMPR)=189.745 E(VDW )=653.145 E(ELEC)=-18187.113 | | E(HARM)=0.000 E(CDIH)=18.321 E(NCS )=0.000 E(NOE )=67.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=305.157 E(kin)=81.340 temperature=4.619 | | Etotal =327.498 grad(E)=0.580 E(BOND)=70.728 E(ANGL)=76.297 | | E(DIHE)=164.889 E(IMPR)=15.168 E(VDW )=167.091 E(ELEC)=254.988 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=11.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1672.310 E(kin)=8855.178 temperature=502.836 | | Etotal =-10527.489 grad(E)=35.127 E(BOND)=2733.983 E(ANGL)=2414.588 | | E(DIHE)=1993.738 E(IMPR)=198.038 E(VDW )=700.780 E(ELEC)=-18675.090 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=89.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1635.297 E(kin)=8810.839 temperature=500.318 | | Etotal =-10446.136 grad(E)=35.349 E(BOND)=2785.116 E(ANGL)=2456.077 | | E(DIHE)=1985.337 E(IMPR)=201.731 E(VDW )=684.291 E(ELEC)=-18661.317 | | E(HARM)=0.000 E(CDIH)=20.810 E(NCS )=0.000 E(NOE )=81.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.546 E(kin)=52.141 temperature=2.961 | | Etotal =58.526 grad(E)=0.359 E(BOND)=40.682 E(ANGL)=43.653 | | E(DIHE)=9.086 E(IMPR)=2.917 E(VDW )=30.846 E(ELEC)=35.166 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=8.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1115.620 E(kin)=8824.460 temperature=501.091 | | Etotal =-9940.080 grad(E)=35.804 E(BOND)=2850.786 E(ANGL)=2454.358 | | E(DIHE)=2082.009 E(IMPR)=191.743 E(VDW )=658.336 E(ELEC)=-18266.147 | | E(HARM)=0.000 E(CDIH)=18.736 E(NCS )=0.000 E(NOE )=70.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=362.893 E(kin)=77.484 temperature=4.400 | | Etotal =375.724 grad(E)=0.585 E(BOND)=72.849 E(ANGL)=71.897 | | E(DIHE)=156.652 E(IMPR)=14.597 E(VDW )=153.491 E(ELEC)=292.609 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=12.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1727.694 E(kin)=8838.687 temperature=501.899 | | Etotal =-10566.381 grad(E)=34.932 E(BOND)=2708.188 E(ANGL)=2441.392 | | E(DIHE)=1968.363 E(IMPR)=199.951 E(VDW )=609.881 E(ELEC)=-18577.857 | | E(HARM)=0.000 E(CDIH)=26.139 E(NCS )=0.000 E(NOE )=57.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1705.284 E(kin)=8810.832 temperature=500.317 | | Etotal =-10516.116 grad(E)=35.291 E(BOND)=2779.896 E(ANGL)=2425.992 | | E(DIHE)=1979.393 E(IMPR)=199.338 E(VDW )=659.394 E(ELEC)=-18649.871 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=70.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.936 E(kin)=44.872 temperature=2.548 | | Etotal =49.370 grad(E)=0.206 E(BOND)=45.386 E(ANGL)=43.435 | | E(DIHE)=13.124 E(IMPR)=2.631 E(VDW )=55.774 E(ELEC)=45.724 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=9.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1199.858 E(kin)=8822.513 temperature=500.981 | | Etotal =-10022.370 grad(E)=35.731 E(BOND)=2840.659 E(ANGL)=2450.306 | | E(DIHE)=2067.349 E(IMPR)=192.828 E(VDW )=658.487 E(ELEC)=-18320.965 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=70.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=394.408 E(kin)=73.868 temperature=4.195 | | Etotal =402.468 grad(E)=0.576 E(BOND)=73.881 E(ANGL)=69.273 | | E(DIHE)=149.493 E(IMPR)=13.809 E(VDW )=143.661 E(ELEC)=302.849 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=11.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1848.416 E(kin)=8904.969 temperature=505.663 | | Etotal =-10753.385 grad(E)=35.254 E(BOND)=2694.767 E(ANGL)=2441.525 | | E(DIHE)=1904.477 E(IMPR)=207.292 E(VDW )=624.830 E(ELEC)=-18713.908 | | E(HARM)=0.000 E(CDIH)=30.947 E(NCS )=0.000 E(NOE )=56.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.844 E(kin)=8823.381 temperature=501.030 | | Etotal =-10643.225 grad(E)=35.249 E(BOND)=2769.106 E(ANGL)=2409.514 | | E(DIHE)=1945.205 E(IMPR)=203.745 E(VDW )=602.643 E(ELEC)=-18657.873 | | E(HARM)=0.000 E(CDIH)=21.032 E(NCS )=0.000 E(NOE )=63.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.016 E(kin)=43.081 temperature=2.446 | | Etotal =51.638 grad(E)=0.230 E(BOND)=45.663 E(ANGL)=39.700 | | E(DIHE)=13.958 E(IMPR)=3.935 E(VDW )=13.347 E(ELEC)=36.593 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=4.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1277.356 E(kin)=8822.621 temperature=500.987 | | Etotal =-10099.977 grad(E)=35.671 E(BOND)=2831.714 E(ANGL)=2445.207 | | E(DIHE)=2052.081 E(IMPR)=194.193 E(VDW )=651.506 E(ELEC)=-18363.078 | | E(HARM)=0.000 E(CDIH)=19.147 E(NCS )=0.000 E(NOE )=69.252 | | 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 400 steps ----------------------- | E(kin)+E(total)=422.384 E(kin)=70.756 temperature=4.018 | | Etotal =429.216 grad(E)=0.568 E(BOND)=74.811 E(ANGL)=67.661 | | E(DIHE)=145.639 E(IMPR)=13.484 E(VDW )=135.728 E(ELEC)=304.688 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=11.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2088.771 E(kin)=8811.793 temperature=500.372 | | Etotal =-10900.565 grad(E)=34.792 E(BOND)=2700.384 E(ANGL)=2343.229 | | E(DIHE)=1954.967 E(IMPR)=226.456 E(VDW )=608.374 E(ELEC)=-18816.249 | | E(HARM)=0.000 E(CDIH)=21.600 E(NCS )=0.000 E(NOE )=60.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.181 E(kin)=8831.764 temperature=501.506 | | Etotal =-10838.944 grad(E)=35.031 E(BOND)=2747.426 E(ANGL)=2369.155 | | E(DIHE)=1938.772 E(IMPR)=213.903 E(VDW )=618.629 E(ELEC)=-18811.246 | | E(HARM)=0.000 E(CDIH)=19.723 E(NCS )=0.000 E(NOE )=64.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.901 E(kin)=45.638 temperature=2.592 | | Etotal =65.785 grad(E)=0.256 E(BOND)=40.379 E(ANGL)=48.113 | | E(DIHE)=18.833 E(IMPR)=8.327 E(VDW )=13.476 E(ELEC)=43.752 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=10.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1358.448 E(kin)=8823.637 temperature=501.044 | | Etotal =-10182.085 grad(E)=35.600 E(BOND)=2822.349 E(ANGL)=2436.757 | | E(DIHE)=2039.491 E(IMPR)=196.383 E(VDW )=647.853 E(ELEC)=-18412.875 | | E(HARM)=0.000 E(CDIH)=19.211 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 450 steps ----------------------- | E(kin)+E(total)=460.081 E(kin)=68.483 temperature=3.889 | | Etotal =467.087 grad(E)=0.578 E(BOND)=76.536 E(ANGL)=69.984 | | E(DIHE)=141.991 E(IMPR)=14.412 E(VDW )=128.460 E(ELEC)=320.266 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=11.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2143.566 E(kin)=8742.925 temperature=496.461 | | Etotal =-10886.491 grad(E)=34.840 E(BOND)=2757.295 E(ANGL)=2365.886 | | E(DIHE)=1939.715 E(IMPR)=197.588 E(VDW )=565.565 E(ELEC)=-18809.624 | | E(HARM)=0.000 E(CDIH)=22.247 E(NCS )=0.000 E(NOE )=74.838 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2067.619 E(kin)=8810.929 temperature=500.323 | | Etotal =-10878.547 grad(E)=35.012 E(BOND)=2738.288 E(ANGL)=2359.399 | | E(DIHE)=1940.204 E(IMPR)=215.583 E(VDW )=601.403 E(ELEC)=-18824.514 | | E(HARM)=0.000 E(CDIH)=22.023 E(NCS )=0.000 E(NOE )=69.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.219 E(kin)=46.015 temperature=2.613 | | Etotal =59.314 grad(E)=0.274 E(BOND)=41.597 E(ANGL)=41.088 | | E(DIHE)=5.843 E(IMPR)=11.630 E(VDW )=48.112 E(ELEC)=58.605 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=6.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1429.365 E(kin)=8822.366 temperature=500.972 | | Etotal =-10251.731 grad(E)=35.541 E(BOND)=2813.943 E(ANGL)=2429.021 | | E(DIHE)=2029.563 E(IMPR)=198.303 E(VDW )=643.208 E(ELEC)=-18454.039 | | E(HARM)=0.000 E(CDIH)=19.492 E(NCS )=0.000 E(NOE )=68.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=485.675 E(kin)=66.687 temperature=3.787 | | Etotal =490.266 grad(E)=0.583 E(BOND)=77.981 E(ANGL)=71.522 | | E(DIHE)=137.971 E(IMPR)=15.285 E(VDW )=123.602 E(ELEC)=328.492 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=11.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2128.877 E(kin)=8832.470 temperature=501.546 | | Etotal =-10961.347 grad(E)=35.018 E(BOND)=2724.472 E(ANGL)=2417.784 | | E(DIHE)=1942.087 E(IMPR)=209.815 E(VDW )=594.357 E(ELEC)=-18954.380 | | E(HARM)=0.000 E(CDIH)=18.756 E(NCS )=0.000 E(NOE )=85.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.125 E(kin)=8805.784 temperature=500.031 | | Etotal =-10878.909 grad(E)=35.017 E(BOND)=2742.897 E(ANGL)=2413.159 | | E(DIHE)=1939.672 E(IMPR)=202.149 E(VDW )=591.009 E(ELEC)=-18862.369 | | E(HARM)=0.000 E(CDIH)=22.001 E(NCS )=0.000 E(NOE )=72.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.444 E(kin)=48.660 temperature=2.763 | | Etotal =51.304 grad(E)=0.168 E(BOND)=49.668 E(ANGL)=34.551 | | E(DIHE)=16.518 E(IMPR)=5.609 E(VDW )=49.522 E(ELEC)=64.317 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=6.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1487.888 E(kin)=8820.859 temperature=500.887 | | Etotal =-10308.747 grad(E)=35.493 E(BOND)=2807.484 E(ANGL)=2427.579 | | E(DIHE)=2021.391 E(IMPR)=198.652 E(VDW )=638.463 E(ELEC)=-18491.160 | | E(HARM)=0.000 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=69.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=498.749 E(kin)=65.428 temperature=3.715 | | Etotal =501.256 grad(E)=0.578 E(BOND)=78.547 E(ANGL)=69.135 | | E(DIHE)=134.157 E(IMPR)=14.713 E(VDW )=119.736 E(ELEC)=335.041 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=10.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2253.729 E(kin)=8784.376 temperature=498.815 | | Etotal =-11038.105 grad(E)=35.076 E(BOND)=2733.839 E(ANGL)=2412.881 | | E(DIHE)=1933.509 E(IMPR)=183.015 E(VDW )=548.610 E(ELEC)=-18939.729 | | E(HARM)=0.000 E(CDIH)=21.405 E(NCS )=0.000 E(NOE )=68.365 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.408 E(kin)=8820.280 temperature=500.854 | | Etotal =-11016.688 grad(E)=34.856 E(BOND)=2729.460 E(ANGL)=2375.784 | | E(DIHE)=1941.768 E(IMPR)=201.458 E(VDW )=574.597 E(ELEC)=-18924.375 | | E(HARM)=0.000 E(CDIH)=19.180 E(NCS )=0.000 E(NOE )=65.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.940 E(kin)=41.964 temperature=2.383 | | Etotal =57.263 grad(E)=0.219 E(BOND)=40.097 E(ANGL)=37.156 | | E(DIHE)=6.997 E(IMPR)=6.222 E(VDW )=33.452 E(ELEC)=33.346 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=7.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1546.932 E(kin)=8820.811 temperature=500.884 | | Etotal =-10367.742 grad(E)=35.440 E(BOND)=2800.982 E(ANGL)=2423.263 | | E(DIHE)=2014.756 E(IMPR)=198.886 E(VDW )=633.141 E(ELEC)=-18527.261 | | E(HARM)=0.000 E(CDIH)=19.675 E(NCS )=0.000 E(NOE )=68.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=516.258 E(kin)=63.804 temperature=3.623 | | Etotal =518.534 grad(E)=0.584 E(BOND)=79.085 E(ANGL)=68.566 | | E(DIHE)=130.333 E(IMPR)=14.222 E(VDW )=116.391 E(ELEC)=342.531 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=10.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2249.900 E(kin)=8795.643 temperature=499.455 | | Etotal =-11045.543 grad(E)=34.764 E(BOND)=2683.683 E(ANGL)=2418.244 | | E(DIHE)=1932.209 E(IMPR)=192.445 E(VDW )=609.005 E(ELEC)=-18960.611 | | E(HARM)=0.000 E(CDIH)=14.953 E(NCS )=0.000 E(NOE )=64.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2292.812 E(kin)=8804.192 temperature=499.940 | | Etotal =-11097.005 grad(E)=34.812 E(BOND)=2717.790 E(ANGL)=2372.240 | | E(DIHE)=1936.659 E(IMPR)=189.366 E(VDW )=629.202 E(ELEC)=-19029.326 | | E(HARM)=0.000 E(CDIH)=21.273 E(NCS )=0.000 E(NOE )=65.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.193 E(kin)=42.045 temperature=2.387 | | Etotal =45.751 grad(E)=0.203 E(BOND)=36.105 E(ANGL)=35.942 | | E(DIHE)=7.198 E(IMPR)=4.162 E(VDW )=41.286 E(ELEC)=52.482 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1604.307 E(kin)=8819.532 temperature=500.811 | | Etotal =-10423.839 grad(E)=35.392 E(BOND)=2794.583 E(ANGL)=2419.338 | | E(DIHE)=2008.748 E(IMPR)=198.154 E(VDW )=632.838 E(ELEC)=-18565.881 | | E(HARM)=0.000 E(CDIH)=19.798 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 650 steps ----------------------- | E(kin)+E(total)=534.380 E(kin)=62.557 temperature=3.552 | | Etotal =534.900 grad(E)=0.588 E(BOND)=79.781 E(ANGL)=67.999 | | E(DIHE)=126.953 E(IMPR)=13.945 E(VDW )=112.415 E(ELEC)=355.545 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=10.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2391.666 E(kin)=8791.593 temperature=499.225 | | Etotal =-11183.259 grad(E)=34.731 E(BOND)=2665.010 E(ANGL)=2357.486 | | E(DIHE)=1949.103 E(IMPR)=201.688 E(VDW )=618.957 E(ELEC)=-19059.502 | | E(HARM)=0.000 E(CDIH)=27.564 E(NCS )=0.000 E(NOE )=56.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2359.136 E(kin)=8823.033 temperature=501.010 | | Etotal =-11182.169 grad(E)=34.759 E(BOND)=2712.133 E(ANGL)=2356.469 | | E(DIHE)=1956.078 E(IMPR)=187.334 E(VDW )=608.501 E(ELEC)=-19082.538 | | E(HARM)=0.000 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=58.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.036 E(kin)=41.621 temperature=2.363 | | Etotal =50.720 grad(E)=0.196 E(BOND)=32.526 E(ANGL)=35.032 | | E(DIHE)=9.325 E(IMPR)=6.652 E(VDW )=33.061 E(ELEC)=47.566 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1658.223 E(kin)=8819.782 temperature=500.826 | | Etotal =-10478.006 grad(E)=35.347 E(BOND)=2788.694 E(ANGL)=2414.847 | | E(DIHE)=2004.986 E(IMPR)=197.381 E(VDW )=631.099 E(ELEC)=-18602.785 | | E(HARM)=0.000 E(CDIH)=19.916 E(NCS )=0.000 E(NOE )=67.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=550.589 E(kin)=61.305 temperature=3.481 | | Etotal =551.368 grad(E)=0.592 E(BOND)=80.230 E(ANGL)=68.143 | | E(DIHE)=123.110 E(IMPR)=13.839 E(VDW )=108.866 E(ELEC)=367.763 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=10.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2324.321 E(kin)=8826.506 temperature=501.207 | | Etotal =-11150.827 grad(E)=34.755 E(BOND)=2706.613 E(ANGL)=2380.355 | | E(DIHE)=1936.901 E(IMPR)=214.183 E(VDW )=602.340 E(ELEC)=-19089.390 | | E(HARM)=0.000 E(CDIH)=20.030 E(NCS )=0.000 E(NOE )=78.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.190 E(kin)=8797.991 temperature=499.588 | | Etotal =-11125.181 grad(E)=34.821 E(BOND)=2713.011 E(ANGL)=2360.930 | | E(DIHE)=1937.004 E(IMPR)=201.496 E(VDW )=594.589 E(ELEC)=-19026.225 | | E(HARM)=0.000 E(CDIH)=24.192 E(NCS )=0.000 E(NOE )=69.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.116 E(kin)=35.408 temperature=2.011 | | Etotal =44.313 grad(E)=0.225 E(BOND)=24.721 E(ANGL)=35.024 | | E(DIHE)=9.111 E(IMPR)=7.418 E(VDW )=15.387 E(ELEC)=35.313 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=7.678 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1702.821 E(kin)=8818.330 temperature=500.743 | | Etotal =-10521.151 grad(E)=35.312 E(BOND)=2783.648 E(ANGL)=2411.253 | | E(DIHE)=2000.454 E(IMPR)=197.655 E(VDW )=628.665 E(ELEC)=-18631.015 | | E(HARM)=0.000 E(CDIH)=20.201 E(NCS )=0.000 E(NOE )=67.988 | | 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 750 steps ----------------------- | E(kin)+E(total)=557.558 E(kin)=60.174 temperature=3.417 | | Etotal =556.715 grad(E)=0.590 E(BOND)=80.030 E(ANGL)=67.798 | | E(DIHE)=120.161 E(IMPR)=13.545 E(VDW )=105.643 E(ELEC)=370.773 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=10.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2482.793 E(kin)=8817.465 temperature=500.694 | | Etotal =-11300.258 grad(E)=34.638 E(BOND)=2728.230 E(ANGL)=2302.181 | | E(DIHE)=1905.939 E(IMPR)=217.241 E(VDW )=555.481 E(ELEC)=-19084.259 | | E(HARM)=0.000 E(CDIH)=22.376 E(NCS )=0.000 E(NOE )=52.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.694 E(kin)=8824.114 temperature=501.072 | | Etotal =-11191.808 grad(E)=34.751 E(BOND)=2703.329 E(ANGL)=2359.539 | | E(DIHE)=1913.227 E(IMPR)=213.081 E(VDW )=552.318 E(ELEC)=-19033.691 | | E(HARM)=0.000 E(CDIH)=23.168 E(NCS )=0.000 E(NOE )=77.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.938 E(kin)=45.030 temperature=2.557 | | Etotal =81.769 grad(E)=0.247 E(BOND)=31.022 E(ANGL)=39.059 | | E(DIHE)=13.739 E(IMPR)=4.593 E(VDW )=26.377 E(ELEC)=40.244 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=9.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1744.376 E(kin)=8818.691 temperature=500.764 | | Etotal =-10563.067 grad(E)=35.277 E(BOND)=2778.628 E(ANGL)=2408.021 | | E(DIHE)=1995.002 E(IMPR)=198.619 E(VDW )=623.894 E(ELEC)=-18656.182 | | E(HARM)=0.000 E(CDIH)=20.386 E(NCS )=0.000 E(NOE )=68.565 | | 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 800 steps ----------------------- | E(kin)+E(total)=563.532 E(kin)=59.358 temperature=3.371 | | Etotal =563.323 grad(E)=0.590 E(BOND)=80.266 E(ANGL)=67.537 | | E(DIHE)=118.296 E(IMPR)=13.684 E(VDW )=104.153 E(ELEC)=372.132 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=10.550 | | 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 667398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2482.085 E(kin)=8820.683 temperature=500.877 | | Etotal =-11302.767 grad(E)=34.539 E(BOND)=2703.172 E(ANGL)=2288.615 | | E(DIHE)=1938.962 E(IMPR)=198.935 E(VDW )=406.401 E(ELEC)=-18937.182 | | E(HARM)=0.000 E(CDIH)=19.856 E(NCS )=0.000 E(NOE )=78.474 | | 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)=-2455.944 E(kin)=8805.890 temperature=500.037 | | Etotal =-11261.834 grad(E)=34.653 E(BOND)=2688.002 E(ANGL)=2341.315 | | E(DIHE)=1921.592 E(IMPR)=212.068 E(VDW )=496.385 E(ELEC)=-19008.463 | | E(HARM)=0.000 E(CDIH)=22.759 E(NCS )=0.000 E(NOE )=64.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.874 E(kin)=36.310 temperature=2.062 | | Etotal =44.732 grad(E)=0.154 E(BOND)=30.496 E(ANGL)=26.160 | | E(DIHE)=10.553 E(IMPR)=7.161 E(VDW )=55.811 E(ELEC)=63.703 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=9.811 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1786.233 E(kin)=8817.938 temperature=500.721 | | Etotal =-10604.171 grad(E)=35.240 E(BOND)=2773.297 E(ANGL)=2404.097 | | E(DIHE)=1990.684 E(IMPR)=199.411 E(VDW )=616.393 E(ELEC)=-18676.904 | | E(HARM)=0.000 E(CDIH)=20.526 E(NCS )=0.000 E(NOE )=68.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=571.815 E(kin)=58.333 temperature=3.312 | | Etotal =570.803 grad(E)=0.592 E(BOND)=81.075 E(ANGL)=67.673 | | E(DIHE)=116.084 E(IMPR)=13.758 E(VDW )=106.269 E(ELEC)=370.737 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=10.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2349.348 E(kin)=8816.150 temperature=500.619 | | Etotal =-11165.498 grad(E)=34.841 E(BOND)=2735.436 E(ANGL)=2367.487 | | E(DIHE)=1905.000 E(IMPR)=197.059 E(VDW )=368.361 E(ELEC)=-18828.488 | | E(HARM)=0.000 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=69.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.875 E(kin)=8789.267 temperature=499.093 | | Etotal =-11221.142 grad(E)=34.667 E(BOND)=2684.423 E(ANGL)=2371.871 | | E(DIHE)=1916.495 E(IMPR)=201.768 E(VDW )=368.769 E(ELEC)=-18862.632 | | E(HARM)=0.000 E(CDIH)=25.712 E(NCS )=0.000 E(NOE )=72.451 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.906 E(kin)=44.510 temperature=2.527 | | Etotal =71.718 grad(E)=0.153 E(BOND)=32.445 E(ANGL)=38.340 | | E(DIHE)=12.385 E(IMPR)=8.919 E(VDW )=36.434 E(ELEC)=83.524 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=6.584 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1822.102 E(kin)=8816.345 temperature=500.630 | | Etotal =-10638.447 grad(E)=35.208 E(BOND)=2768.360 E(ANGL)=2402.306 | | E(DIHE)=1986.562 E(IMPR)=199.542 E(VDW )=602.636 E(ELEC)=-18687.223 | | E(HARM)=0.000 E(CDIH)=20.814 E(NCS )=0.000 E(NOE )=68.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=575.209 E(kin)=58.025 temperature=3.295 | | Etotal =572.690 grad(E)=0.591 E(BOND)=81.737 E(ANGL)=66.793 | | E(DIHE)=114.124 E(IMPR)=13.545 E(VDW )=118.139 E(ELEC)=363.328 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=10.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2427.349 E(kin)=8833.255 temperature=501.591 | | Etotal =-11260.604 grad(E)=34.786 E(BOND)=2770.105 E(ANGL)=2362.228 | | E(DIHE)=1936.018 E(IMPR)=202.589 E(VDW )=386.528 E(ELEC)=-18998.520 | | E(HARM)=0.000 E(CDIH)=24.979 E(NCS )=0.000 E(NOE )=55.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.268 E(kin)=8815.390 temperature=500.576 | | Etotal =-11203.658 grad(E)=34.778 E(BOND)=2706.725 E(ANGL)=2370.045 | | E(DIHE)=1932.239 E(IMPR)=193.277 E(VDW )=421.986 E(ELEC)=-18910.871 | | E(HARM)=0.000 E(CDIH)=21.030 E(NCS )=0.000 E(NOE )=61.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.596 E(kin)=55.721 temperature=3.164 | | Etotal =65.234 grad(E)=0.279 E(BOND)=31.487 E(ANGL)=46.653 | | E(DIHE)=10.849 E(IMPR)=5.175 E(VDW )=35.677 E(ELEC)=55.279 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1851.900 E(kin)=8816.295 temperature=500.628 | | Etotal =-10668.195 grad(E)=35.185 E(BOND)=2765.116 E(ANGL)=2400.608 | | E(DIHE)=1983.703 E(IMPR)=199.212 E(VDW )=593.128 E(ELEC)=-18698.993 | | E(HARM)=0.000 E(CDIH)=20.825 E(NCS )=0.000 E(NOE )=68.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=574.032 E(kin)=57.906 temperature=3.288 | | Etotal =571.721 grad(E)=0.587 E(BOND)=81.061 E(ANGL)=66.279 | | E(DIHE)=111.768 E(IMPR)=13.311 E(VDW )=122.133 E(ELEC)=357.372 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=10.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2519.178 E(kin)=8869.670 temperature=503.658 | | Etotal =-11388.848 grad(E)=34.139 E(BOND)=2690.540 E(ANGL)=2295.140 | | E(DIHE)=1899.585 E(IMPR)=189.282 E(VDW )=433.162 E(ELEC)=-18974.110 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=63.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2481.748 E(kin)=8815.810 temperature=500.600 | | Etotal =-11297.558 grad(E)=34.646 E(BOND)=2694.635 E(ANGL)=2356.224 | | E(DIHE)=1920.329 E(IMPR)=198.226 E(VDW )=396.661 E(ELEC)=-18949.637 | | E(HARM)=0.000 E(CDIH)=19.281 E(NCS )=0.000 E(NOE )=66.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.059 E(kin)=45.720 temperature=2.596 | | Etotal =51.913 grad(E)=0.313 E(BOND)=34.635 E(ANGL)=43.755 | | E(DIHE)=18.517 E(IMPR)=6.686 E(VDW )=11.736 E(ELEC)=39.597 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=5.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1883.392 E(kin)=8816.271 temperature=500.626 | | Etotal =-10699.663 grad(E)=35.158 E(BOND)=2761.592 E(ANGL)=2398.389 | | E(DIHE)=1980.535 E(IMPR)=199.163 E(VDW )=583.305 E(ELEC)=-18711.526 | | E(HARM)=0.000 E(CDIH)=20.748 E(NCS )=0.000 E(NOE )=68.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=576.120 E(kin)=57.358 temperature=3.257 | | Etotal =573.996 grad(E)=0.588 E(BOND)=80.859 E(ANGL)=66.050 | | E(DIHE)=109.888 E(IMPR)=13.061 E(VDW )=126.534 E(ELEC)=352.691 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=10.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2574.779 E(kin)=8847.947 temperature=502.425 | | Etotal =-11422.726 grad(E)=34.571 E(BOND)=2691.156 E(ANGL)=2356.795 | | E(DIHE)=1887.319 E(IMPR)=202.121 E(VDW )=415.456 E(ELEC)=-19043.108 | | E(HARM)=0.000 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=55.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.916 E(kin)=8813.522 temperature=500.470 | | Etotal =-11316.438 grad(E)=34.673 E(BOND)=2698.047 E(ANGL)=2370.432 | | E(DIHE)=1894.995 E(IMPR)=196.326 E(VDW )=473.181 E(ELEC)=-19035.078 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=65.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.275 E(kin)=55.180 temperature=3.133 | | Etotal =72.829 grad(E)=0.266 E(BOND)=44.582 E(ANGL)=35.386 | | E(DIHE)=7.649 E(IMPR)=4.680 E(VDW )=27.461 E(ELEC)=40.325 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=4.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1912.893 E(kin)=8816.140 temperature=500.619 | | Etotal =-10729.033 grad(E)=35.135 E(BOND)=2758.566 E(ANGL)=2397.058 | | E(DIHE)=1976.461 E(IMPR)=199.027 E(VDW )=578.061 E(ELEC)=-18726.933 | | E(HARM)=0.000 E(CDIH)=20.698 E(NCS )=0.000 E(NOE )=68.029 | | 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 1050 steps ----------------------- | E(kin)+E(total)=577.581 E(kin)=57.259 temperature=3.251 | | Etotal =575.575 grad(E)=0.586 E(BOND)=80.652 E(ANGL)=65.192 | | E(DIHE)=108.789 E(IMPR)=12.802 E(VDW )=125.835 E(ELEC)=351.131 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=9.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2627.246 E(kin)=8771.741 temperature=498.098 | | Etotal =-11398.987 grad(E)=34.978 E(BOND)=2717.947 E(ANGL)=2288.570 | | E(DIHE)=1928.449 E(IMPR)=196.925 E(VDW )=430.821 E(ELEC)=-19048.217 | | E(HARM)=0.000 E(CDIH)=22.215 E(NCS )=0.000 E(NOE )=64.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2635.736 E(kin)=8810.103 temperature=500.276 | | Etotal =-11445.839 grad(E)=34.599 E(BOND)=2688.597 E(ANGL)=2347.907 | | E(DIHE)=1898.742 E(IMPR)=195.444 E(VDW )=420.831 E(ELEC)=-19071.603 | | E(HARM)=0.000 E(CDIH)=17.450 E(NCS )=0.000 E(NOE )=56.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.253 E(kin)=40.032 temperature=2.273 | | Etotal =48.293 grad(E)=0.199 E(BOND)=35.917 E(ANGL)=42.700 | | E(DIHE)=12.836 E(IMPR)=8.092 E(VDW )=26.408 E(ELEC)=38.987 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=5.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1945.750 E(kin)=8815.865 temperature=500.603 | | Etotal =-10761.615 grad(E)=35.111 E(BOND)=2755.385 E(ANGL)=2394.824 | | E(DIHE)=1972.929 E(IMPR)=198.865 E(VDW )=570.914 E(ELEC)=-18742.600 | | E(HARM)=0.000 E(CDIH)=20.550 E(NCS )=0.000 E(NOE )=67.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=584.089 E(kin)=56.604 temperature=3.214 | | Etotal =581.917 grad(E)=0.585 E(BOND)=80.499 E(ANGL)=65.150 | | E(DIHE)=107.548 E(IMPR)=12.648 E(VDW )=127.354 E(ELEC)=350.588 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=10.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2557.894 E(kin)=8813.865 temperature=500.490 | | Etotal =-11371.758 grad(E)=34.833 E(BOND)=2699.851 E(ANGL)=2298.174 | | E(DIHE)=1907.449 E(IMPR)=208.395 E(VDW )=348.125 E(ELEC)=-18923.426 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=73.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.275 E(kin)=8797.218 temperature=499.544 | | Etotal =-11357.492 grad(E)=34.726 E(BOND)=2695.733 E(ANGL)=2365.373 | | E(DIHE)=1906.377 E(IMPR)=192.082 E(VDW )=418.438 E(ELEC)=-19021.606 | | E(HARM)=0.000 E(CDIH)=18.149 E(NCS )=0.000 E(NOE )=67.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.779 E(kin)=48.903 temperature=2.777 | | Etotal =57.439 grad(E)=0.266 E(BOND)=34.524 E(ANGL)=42.052 | | E(DIHE)=9.379 E(IMPR)=9.627 E(VDW )=57.110 E(ELEC)=60.090 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1972.468 E(kin)=8815.055 temperature=500.557 | | Etotal =-10787.523 grad(E)=35.094 E(BOND)=2752.792 E(ANGL)=2393.543 | | E(DIHE)=1970.035 E(IMPR)=198.570 E(VDW )=564.285 E(ELEC)=-18754.730 | | E(HARM)=0.000 E(CDIH)=20.446 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=584.901 E(kin)=56.420 temperature=3.204 | | Etotal =582.078 grad(E)=0.580 E(BOND)=79.988 E(ANGL)=64.598 | | E(DIHE)=106.074 E(IMPR)=12.608 E(VDW )=128.928 E(ELEC)=347.797 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=9.897 | | 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 689796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2690.789 E(kin)=8772.450 temperature=498.138 | | Etotal =-11463.239 grad(E)=34.939 E(BOND)=2721.178 E(ANGL)=2341.936 | | E(DIHE)=1862.696 E(IMPR)=208.851 E(VDW )=334.049 E(ELEC)=-19032.615 | | E(HARM)=0.000 E(CDIH)=32.273 E(NCS )=0.000 E(NOE )=68.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2632.620 E(kin)=8821.691 temperature=500.934 | | Etotal =-11454.310 grad(E)=34.705 E(BOND)=2684.625 E(ANGL)=2323.610 | | E(DIHE)=1886.218 E(IMPR)=207.676 E(VDW )=297.244 E(ELEC)=-18939.200 | | E(HARM)=0.000 E(CDIH)=17.724 E(NCS )=0.000 E(NOE )=67.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.684 E(kin)=57.247 temperature=3.251 | | Etotal =84.093 grad(E)=0.299 E(BOND)=37.427 E(ANGL)=43.769 | | E(DIHE)=11.443 E(IMPR)=6.361 E(VDW )=45.732 E(ELEC)=37.476 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=6.296 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1999.975 E(kin)=8815.331 temperature=500.573 | | Etotal =-10815.306 grad(E)=35.078 E(BOND)=2749.952 E(ANGL)=2390.629 | | E(DIHE)=1966.543 E(IMPR)=198.949 E(VDW )=553.158 E(ELEC)=-18762.417 | | E(HARM)=0.000 E(CDIH)=20.332 E(NCS )=0.000 E(NOE )=67.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=587.742 E(kin)=56.470 temperature=3.207 | | Etotal =585.445 grad(E)=0.577 E(BOND)=79.846 E(ANGL)=65.377 | | E(DIHE)=105.209 E(IMPR)=12.543 E(VDW )=137.348 E(ELEC)=342.549 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=9.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2687.709 E(kin)=8773.710 temperature=498.209 | | Etotal =-11461.419 grad(E)=34.637 E(BOND)=2629.954 E(ANGL)=2382.194 | | E(DIHE)=1859.478 E(IMPR)=192.683 E(VDW )=489.702 E(ELEC)=-19105.589 | | E(HARM)=0.000 E(CDIH)=26.258 E(NCS )=0.000 E(NOE )=63.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2696.936 E(kin)=8803.772 temperature=499.916 | | Etotal =-11500.708 grad(E)=34.604 E(BOND)=2679.542 E(ANGL)=2347.317 | | E(DIHE)=1869.373 E(IMPR)=197.301 E(VDW )=367.037 E(ELEC)=-19052.916 | | E(HARM)=0.000 E(CDIH)=19.652 E(NCS )=0.000 E(NOE )=71.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.879 E(kin)=36.030 temperature=2.046 | | Etotal =36.390 grad(E)=0.184 E(BOND)=35.092 E(ANGL)=36.756 | | E(DIHE)=8.629 E(IMPR)=5.356 E(VDW )=47.393 E(ELEC)=20.578 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2027.853 E(kin)=8814.869 temperature=500.547 | | Etotal =-10842.722 grad(E)=35.059 E(BOND)=2747.135 E(ANGL)=2388.897 | | E(DIHE)=1962.656 E(IMPR)=198.883 E(VDW )=545.713 E(ELEC)=-18774.037 | | E(HARM)=0.000 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=67.725 | | 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 1250 steps ----------------------- | E(kin)+E(total)=591.845 E(kin)=55.842 temperature=3.171 | | Etotal =589.176 grad(E)=0.574 E(BOND)=79.750 E(ANGL)=65.033 | | E(DIHE)=104.841 E(IMPR)=12.341 E(VDW )=139.750 E(ELEC)=340.446 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=9.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2712.270 E(kin)=8769.372 temperature=497.963 | | Etotal =-11481.643 grad(E)=34.744 E(BOND)=2669.033 E(ANGL)=2386.966 | | E(DIHE)=1852.159 E(IMPR)=207.714 E(VDW )=462.983 E(ELEC)=-19136.470 | | E(HARM)=0.000 E(CDIH)=14.766 E(NCS )=0.000 E(NOE )=61.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2653.749 E(kin)=8808.787 temperature=500.201 | | Etotal =-11462.535 grad(E)=34.673 E(BOND)=2689.422 E(ANGL)=2326.858 | | E(DIHE)=1862.867 E(IMPR)=199.622 E(VDW )=516.668 E(ELEC)=-19149.162 | | E(HARM)=0.000 E(CDIH)=19.902 E(NCS )=0.000 E(NOE )=71.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.395 E(kin)=46.137 temperature=2.620 | | Etotal =59.447 grad(E)=0.258 E(BOND)=36.419 E(ANGL)=30.688 | | E(DIHE)=8.638 E(IMPR)=7.912 E(VDW )=24.497 E(ELEC)=38.104 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2051.926 E(kin)=8814.635 temperature=500.533 | | Etotal =-10866.561 grad(E)=35.044 E(BOND)=2744.915 E(ANGL)=2386.511 | | E(DIHE)=1958.818 E(IMPR)=198.912 E(VDW )=544.596 E(ELEC)=-18788.465 | | E(HARM)=0.000 E(CDIH)=20.290 E(NCS )=0.000 E(NOE )=67.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=592.747 E(kin)=55.513 temperature=3.152 | | Etotal =590.017 grad(E)=0.570 E(BOND)=79.307 E(ANGL)=65.155 | | E(DIHE)=104.595 E(IMPR)=12.201 E(VDW )=137.234 E(ELEC)=341.622 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=9.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2618.479 E(kin)=8776.605 temperature=498.374 | | Etotal =-11395.084 grad(E)=35.013 E(BOND)=2734.731 E(ANGL)=2364.994 | | E(DIHE)=1882.881 E(IMPR)=212.195 E(VDW )=349.342 E(ELEC)=-19016.414 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=62.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.983 E(kin)=8794.449 temperature=499.387 | | Etotal =-11439.432 grad(E)=34.721 E(BOND)=2699.934 E(ANGL)=2334.263 | | E(DIHE)=1869.751 E(IMPR)=211.789 E(VDW )=413.314 E(ELEC)=-19051.573 | | E(HARM)=0.000 E(CDIH)=18.094 E(NCS )=0.000 E(NOE )=64.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.728 E(kin)=35.015 temperature=1.988 | | Etotal =49.467 grad(E)=0.208 E(BOND)=29.659 E(ANGL)=30.150 | | E(DIHE)=14.827 E(IMPR)=4.893 E(VDW )=31.428 E(ELEC)=34.808 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=9.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2073.891 E(kin)=8813.887 temperature=500.491 | | Etotal =-10887.778 grad(E)=35.032 E(BOND)=2743.249 E(ANGL)=2384.576 | | E(DIHE)=1955.519 E(IMPR)=199.389 E(VDW )=539.734 E(ELEC)=-18798.209 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=67.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=592.406 E(kin)=55.022 temperature=3.124 | | Etotal =589.086 grad(E)=0.564 E(BOND)=78.495 E(ANGL)=64.953 | | E(DIHE)=104.048 E(IMPR)=12.254 E(VDW )=137.065 E(ELEC)=338.965 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=9.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2611.844 E(kin)=8814.505 temperature=500.526 | | Etotal =-11426.349 grad(E)=34.926 E(BOND)=2705.715 E(ANGL)=2319.478 | | E(DIHE)=1884.156 E(IMPR)=194.807 E(VDW )=434.838 E(ELEC)=-19048.789 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=63.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.421 E(kin)=8806.289 temperature=500.059 | | Etotal =-11412.710 grad(E)=34.732 E(BOND)=2691.229 E(ANGL)=2320.260 | | E(DIHE)=1886.177 E(IMPR)=199.768 E(VDW )=370.271 E(ELEC)=-18975.630 | | E(HARM)=0.000 E(CDIH)=20.917 E(NCS )=0.000 E(NOE )=74.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.460 E(kin)=42.409 temperature=2.408 | | Etotal =46.198 grad(E)=0.224 E(BOND)=36.136 E(ANGL)=48.137 | | E(DIHE)=9.020 E(IMPR)=8.580 E(VDW )=36.931 E(ELEC)=39.489 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=10.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2092.910 E(kin)=8813.616 temperature=500.475 | | Etotal =-10906.526 grad(E)=35.021 E(BOND)=2741.392 E(ANGL)=2382.279 | | E(DIHE)=1953.042 E(IMPR)=199.402 E(VDW )=533.682 E(ELEC)=-18804.546 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=67.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=590.081 E(kin)=54.640 temperature=3.103 | | Etotal =586.681 grad(E)=0.558 E(BOND)=77.982 E(ANGL)=65.525 | | E(DIHE)=102.994 E(IMPR)=12.142 E(VDW )=138.397 E(ELEC)=334.565 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=9.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2658.790 E(kin)=8772.430 temperature=498.137 | | Etotal =-11431.220 grad(E)=34.727 E(BOND)=2665.393 E(ANGL)=2372.446 | | E(DIHE)=1882.115 E(IMPR)=187.753 E(VDW )=349.791 E(ELEC)=-18975.566 | | E(HARM)=0.000 E(CDIH)=18.993 E(NCS )=0.000 E(NOE )=67.855 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2658.619 E(kin)=8809.185 temperature=500.224 | | Etotal =-11467.804 grad(E)=34.644 E(BOND)=2691.294 E(ANGL)=2341.469 | | E(DIHE)=1886.671 E(IMPR)=193.606 E(VDW )=443.408 E(ELEC)=-19102.353 | | E(HARM)=0.000 E(CDIH)=18.820 E(NCS )=0.000 E(NOE )=59.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.055 E(kin)=42.468 temperature=2.412 | | Etotal =46.001 grad(E)=0.249 E(BOND)=33.335 E(ANGL)=35.742 | | E(DIHE)=12.397 E(IMPR)=6.260 E(VDW )=37.275 E(ELEC)=48.341 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=7.214 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2112.417 E(kin)=8813.463 temperature=500.467 | | Etotal =-10925.880 grad(E)=35.008 E(BOND)=2739.664 E(ANGL)=2380.871 | | E(DIHE)=1950.754 E(IMPR)=199.202 E(VDW )=530.569 E(ELEC)=-18814.815 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=67.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=588.950 E(kin)=54.272 temperature=3.082 | | Etotal =585.566 grad(E)=0.555 E(BOND)=77.417 E(ANGL)=65.153 | | E(DIHE)=101.951 E(IMPR)=12.034 E(VDW )=137.158 E(ELEC)=333.327 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=9.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2734.337 E(kin)=8783.352 temperature=498.757 | | Etotal =-11517.688 grad(E)=34.904 E(BOND)=2713.174 E(ANGL)=2322.224 | | E(DIHE)=1896.612 E(IMPR)=196.321 E(VDW )=304.688 E(ELEC)=-19034.449 | | E(HARM)=0.000 E(CDIH)=20.573 E(NCS )=0.000 E(NOE )=63.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2698.868 E(kin)=8816.520 temperature=500.640 | | Etotal =-11515.388 grad(E)=34.564 E(BOND)=2681.160 E(ANGL)=2331.047 | | E(DIHE)=1887.281 E(IMPR)=185.245 E(VDW )=298.396 E(ELEC)=-18986.467 | | E(HARM)=0.000 E(CDIH)=19.677 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 50 steps ----------------------- | E(kin)+E(total)=28.451 E(kin)=53.112 temperature=3.016 | | Etotal =62.417 grad(E)=0.426 E(BOND)=43.371 E(ANGL)=46.710 | | E(DIHE)=8.591 E(IMPR)=8.474 E(VDW )=23.761 E(ELEC)=42.332 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=5.387 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2131.966 E(kin)=8813.565 temperature=500.473 | | Etotal =-10945.531 grad(E)=34.994 E(BOND)=2737.714 E(ANGL)=2379.211 | | E(DIHE)=1948.638 E(IMPR)=198.737 E(VDW )=522.830 E(ELEC)=-18820.537 | | E(HARM)=0.000 E(CDIH)=20.168 E(NCS )=0.000 E(NOE )=67.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=588.565 E(kin)=54.237 temperature=3.080 | | Etotal =585.479 grad(E)=0.557 E(BOND)=77.244 E(ANGL)=65.239 | | E(DIHE)=100.895 E(IMPR)=12.192 E(VDW )=141.213 E(ELEC)=329.261 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=9.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2670.040 E(kin)=8886.874 temperature=504.635 | | Etotal =-11556.914 grad(E)=34.264 E(BOND)=2673.902 E(ANGL)=2331.200 | | E(DIHE)=1862.007 E(IMPR)=205.832 E(VDW )=320.692 E(ELEC)=-19038.445 | | E(HARM)=0.000 E(CDIH)=27.458 E(NCS )=0.000 E(NOE )=60.441 | | 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)=-2750.883 E(kin)=8797.765 temperature=499.575 | | Etotal =-11548.649 grad(E)=34.509 E(BOND)=2679.650 E(ANGL)=2333.680 | | E(DIHE)=1871.673 E(IMPR)=205.782 E(VDW )=330.877 E(ELEC)=-19056.528 | | E(HARM)=0.000 E(CDIH)=18.444 E(NCS )=0.000 E(NOE )=67.774 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.528 E(kin)=59.076 temperature=3.355 | | Etotal =79.294 grad(E)=0.443 E(BOND)=37.923 E(ANGL)=47.569 | | E(DIHE)=10.762 E(IMPR)=8.360 E(VDW )=19.429 E(ELEC)=51.042 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=6.527 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2151.931 E(kin)=8813.055 temperature=500.444 | | Etotal =-10964.986 grad(E)=34.978 E(BOND)=2735.841 E(ANGL)=2377.742 | | E(DIHE)=1946.155 E(IMPR)=198.964 E(VDW )=516.638 E(ELEC)=-18828.149 | | E(HARM)=0.000 E(CDIH)=20.112 E(NCS )=0.000 E(NOE )=67.711 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=589.287 E(kin)=54.471 temperature=3.093 | | Etotal =585.906 grad(E)=0.560 E(BOND)=76.979 E(ANGL)=65.242 | | E(DIHE)=100.200 E(IMPR)=12.151 E(VDW )=143.039 E(ELEC)=326.708 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=9.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2671.850 E(kin)=8798.173 temperature=499.598 | | Etotal =-11470.022 grad(E)=34.122 E(BOND)=2738.703 E(ANGL)=2274.916 | | E(DIHE)=1856.077 E(IMPR)=195.379 E(VDW )=398.767 E(ELEC)=-19033.739 | | E(HARM)=0.000 E(CDIH)=21.335 E(NCS )=0.000 E(NOE )=78.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2719.684 E(kin)=8802.706 temperature=499.856 | | Etotal =-11522.390 grad(E)=34.542 E(BOND)=2688.907 E(ANGL)=2323.942 | | E(DIHE)=1852.399 E(IMPR)=186.337 E(VDW )=381.858 E(ELEC)=-19038.322 | | E(HARM)=0.000 E(CDIH)=20.640 E(NCS )=0.000 E(NOE )=61.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.488 E(kin)=66.267 temperature=3.763 | | Etotal =75.887 grad(E)=0.386 E(BOND)=38.946 E(ANGL)=54.093 | | E(DIHE)=13.811 E(IMPR)=5.871 E(VDW )=24.838 E(ELEC)=23.989 | | E(HARM)=0.000 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=4.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2169.673 E(kin)=8812.732 temperature=500.425 | | Etotal =-10982.405 grad(E)=34.964 E(BOND)=2734.374 E(ANGL)=2376.061 | | E(DIHE)=1943.225 E(IMPR)=198.570 E(VDW )=512.426 E(ELEC)=-18834.717 | | E(HARM)=0.000 E(CDIH)=20.129 E(NCS )=0.000 E(NOE )=67.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=588.398 E(kin)=54.907 temperature=3.118 | | Etotal =584.931 grad(E)=0.560 E(BOND)=76.516 E(ANGL)=65.594 | | E(DIHE)=99.992 E(IMPR)=12.204 E(VDW )=142.794 E(ELEC)=323.663 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=9.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2701.543 E(kin)=8915.147 temperature=506.241 | | Etotal =-11616.691 grad(E)=33.922 E(BOND)=2694.992 E(ANGL)=2286.307 | | E(DIHE)=1882.589 E(IMPR)=183.655 E(VDW )=308.689 E(ELEC)=-19057.403 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=67.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.166 E(kin)=8811.427 temperature=500.351 | | Etotal =-11497.593 grad(E)=34.581 E(BOND)=2695.559 E(ANGL)=2332.544 | | E(DIHE)=1863.349 E(IMPR)=187.982 E(VDW )=310.708 E(ELEC)=-18973.916 | | E(HARM)=0.000 E(CDIH)=21.283 E(NCS )=0.000 E(NOE )=64.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.602 E(kin)=56.063 temperature=3.184 | | Etotal =61.014 grad(E)=0.419 E(BOND)=44.236 E(ANGL)=44.771 | | E(DIHE)=9.019 E(IMPR)=6.129 E(VDW )=31.387 E(ELEC)=35.376 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=8.162 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2185.324 E(kin)=8812.692 temperature=500.423 | | Etotal =-10998.017 grad(E)=34.953 E(BOND)=2733.198 E(ANGL)=2374.742 | | E(DIHE)=1940.805 E(IMPR)=198.249 E(VDW )=506.313 E(ELEC)=-18838.935 | | E(HARM)=0.000 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=67.448 | | 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 1650 steps ----------------------- | E(kin)+E(total)=586.151 E(kin)=54.943 temperature=3.120 | | Etotal =582.828 grad(E)=0.561 E(BOND)=76.032 E(ANGL)=65.487 | | E(DIHE)=99.425 E(IMPR)=12.201 E(VDW )=144.906 E(ELEC)=319.673 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=9.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2732.752 E(kin)=8814.400 temperature=500.520 | | Etotal =-11547.152 grad(E)=34.539 E(BOND)=2688.893 E(ANGL)=2360.113 | | E(DIHE)=1841.733 E(IMPR)=200.163 E(VDW )=395.399 E(ELEC)=-19105.085 | | E(HARM)=0.000 E(CDIH)=19.395 E(NCS )=0.000 E(NOE )=52.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2774.095 E(kin)=8808.254 temperature=500.171 | | Etotal =-11582.349 grad(E)=34.542 E(BOND)=2687.139 E(ANGL)=2343.041 | | E(DIHE)=1855.104 E(IMPR)=191.935 E(VDW )=368.207 E(ELEC)=-19118.862 | | E(HARM)=0.000 E(CDIH)=21.410 E(NCS )=0.000 E(NOE )=69.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.973 E(kin)=40.475 temperature=2.298 | | Etotal =48.667 grad(E)=0.196 E(BOND)=33.953 E(ANGL)=35.260 | | E(DIHE)=17.423 E(IMPR)=4.868 E(VDW )=24.680 E(ELEC)=56.834 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=9.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2202.641 E(kin)=8812.562 temperature=500.416 | | Etotal =-11015.203 grad(E)=34.941 E(BOND)=2731.843 E(ANGL)=2373.810 | | E(DIHE)=1938.284 E(IMPR)=198.063 E(VDW )=502.251 E(ELEC)=-18847.168 | | E(HARM)=0.000 E(CDIH)=20.200 E(NCS )=0.000 E(NOE )=67.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=586.007 E(kin)=54.578 temperature=3.099 | | Etotal =582.679 grad(E)=0.558 E(BOND)=75.533 E(ANGL)=65.021 | | E(DIHE)=99.062 E(IMPR)=12.096 E(VDW )=144.715 E(ELEC)=318.617 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=9.525 | | 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 696812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2605.534 E(kin)=8700.990 temperature=494.080 | | Etotal =-11306.524 grad(E)=35.151 E(BOND)=2769.098 E(ANGL)=2400.771 | | E(DIHE)=1839.971 E(IMPR)=195.590 E(VDW )=419.665 E(ELEC)=-19028.449 | | E(HARM)=0.000 E(CDIH)=22.323 E(NCS )=0.000 E(NOE )=74.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2674.626 E(kin)=8788.158 temperature=499.030 | | Etotal =-11462.784 grad(E)=34.725 E(BOND)=2708.200 E(ANGL)=2356.849 | | E(DIHE)=1836.821 E(IMPR)=191.090 E(VDW )=429.410 E(ELEC)=-19075.664 | | E(HARM)=0.000 E(CDIH)=22.530 E(NCS )=0.000 E(NOE )=67.980 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.487 E(kin)=58.161 temperature=3.303 | | Etotal =83.022 grad(E)=0.357 E(BOND)=40.067 E(ANGL)=39.285 | | E(DIHE)=5.463 E(IMPR)=8.008 E(VDW )=43.093 E(ELEC)=100.366 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=5.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2216.126 E(kin)=8811.865 temperature=500.376 | | Etotal =-11027.991 grad(E)=34.935 E(BOND)=2731.168 E(ANGL)=2373.325 | | E(DIHE)=1935.385 E(IMPR)=197.864 E(VDW )=500.170 E(ELEC)=-18853.697 | | E(HARM)=0.000 E(CDIH)=20.267 E(NCS )=0.000 E(NOE )=67.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=582.983 E(kin)=54.834 temperature=3.114 | | Etotal =579.285 grad(E)=0.554 E(BOND)=74.857 E(ANGL)=64.490 | | E(DIHE)=99.093 E(IMPR)=12.055 E(VDW )=143.333 E(ELEC)=316.786 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=9.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2688.636 E(kin)=8792.702 temperature=499.288 | | Etotal =-11481.338 grad(E)=34.851 E(BOND)=2732.725 E(ANGL)=2398.564 | | E(DIHE)=1854.420 E(IMPR)=208.516 E(VDW )=364.694 E(ELEC)=-19139.174 | | E(HARM)=0.000 E(CDIH)=23.112 E(NCS )=0.000 E(NOE )=75.806 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2631.651 E(kin)=8818.213 temperature=500.736 | | Etotal =-11449.865 grad(E)=34.723 E(BOND)=2712.593 E(ANGL)=2336.945 | | E(DIHE)=1863.680 E(IMPR)=196.497 E(VDW )=346.627 E(ELEC)=-18998.101 | | E(HARM)=0.000 E(CDIH)=20.612 E(NCS )=0.000 E(NOE )=71.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.713 E(kin)=40.255 temperature=2.286 | | Etotal =55.272 grad(E)=0.274 E(BOND)=38.860 E(ANGL)=44.358 | | E(DIHE)=10.880 E(IMPR)=5.195 E(VDW )=29.447 E(ELEC)=54.096 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=7.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2227.669 E(kin)=8812.041 temperature=500.386 | | Etotal =-11039.710 grad(E)=34.929 E(BOND)=2730.652 E(ANGL)=2372.314 | | E(DIHE)=1933.394 E(IMPR)=197.826 E(VDW )=495.905 E(ELEC)=-18857.708 | | E(HARM)=0.000 E(CDIH)=20.277 E(NCS )=0.000 E(NOE )=67.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=578.902 E(kin)=54.492 temperature=3.094 | | Etotal =575.449 grad(E)=0.549 E(BOND)=74.157 E(ANGL)=64.295 | | E(DIHE)=98.432 E(IMPR)=11.920 E(VDW )=143.647 E(ELEC)=313.385 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=9.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2770.732 E(kin)=8827.480 temperature=501.263 | | Etotal =-11598.211 grad(E)=34.565 E(BOND)=2710.366 E(ANGL)=2302.719 | | E(DIHE)=1872.978 E(IMPR)=178.449 E(VDW )=324.272 E(ELEC)=-19074.721 | | E(HARM)=0.000 E(CDIH)=26.135 E(NCS )=0.000 E(NOE )=61.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.843 E(kin)=8816.062 temperature=500.614 | | Etotal =-11566.905 grad(E)=34.603 E(BOND)=2696.669 E(ANGL)=2318.027 | | E(DIHE)=1865.378 E(IMPR)=192.492 E(VDW )=289.749 E(ELEC)=-19022.208 | | E(HARM)=0.000 E(CDIH)=23.893 E(NCS )=0.000 E(NOE )=69.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.197 E(kin)=44.754 temperature=2.541 | | Etotal =46.662 grad(E)=0.242 E(BOND)=39.975 E(ANGL)=36.315 | | E(DIHE)=10.137 E(IMPR)=9.351 E(VDW )=36.536 E(ELEC)=52.747 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=5.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2241.809 E(kin)=8812.150 temperature=500.392 | | Etotal =-11053.958 grad(E)=34.920 E(BOND)=2729.733 E(ANGL)=2370.847 | | E(DIHE)=1931.555 E(IMPR)=197.682 E(VDW )=490.333 E(ELEC)=-18862.154 | | E(HARM)=0.000 E(CDIH)=20.374 E(NCS )=0.000 E(NOE )=67.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=577.310 E(kin)=54.256 temperature=3.081 | | Etotal =574.072 grad(E)=0.546 E(BOND)=73.649 E(ANGL)=64.306 | | E(DIHE)=97.731 E(IMPR)=11.889 E(VDW )=145.707 E(ELEC)=310.391 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=9.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2798.232 E(kin)=8873.888 temperature=503.898 | | Etotal =-11672.121 grad(E)=34.280 E(BOND)=2698.444 E(ANGL)=2259.634 | | E(DIHE)=1880.542 E(IMPR)=177.111 E(VDW )=343.678 E(ELEC)=-19117.304 | | E(HARM)=0.000 E(CDIH)=14.233 E(NCS )=0.000 E(NOE )=71.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2760.770 E(kin)=8808.422 temperature=500.181 | | Etotal =-11569.193 grad(E)=34.657 E(BOND)=2694.829 E(ANGL)=2308.653 | | E(DIHE)=1869.675 E(IMPR)=183.084 E(VDW )=354.934 E(ELEC)=-19069.918 | | E(HARM)=0.000 E(CDIH)=22.422 E(NCS )=0.000 E(NOE )=67.128 | | 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)=19.673 E(kin)=43.110 temperature=2.448 | | Etotal =49.551 grad(E)=0.307 E(BOND)=43.994 E(ANGL)=30.602 | | E(DIHE)=8.235 E(IMPR)=9.984 E(VDW )=15.371 E(ELEC)=34.226 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=8.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2255.465 E(kin)=8812.052 temperature=500.387 | | Etotal =-11067.517 grad(E)=34.913 E(BOND)=2728.815 E(ANGL)=2369.211 | | E(DIHE)=1929.927 E(IMPR)=197.298 E(VDW )=486.770 E(ELEC)=-18867.622 | | E(HARM)=0.000 E(CDIH)=20.428 E(NCS )=0.000 E(NOE )=67.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=575.698 E(kin)=53.995 temperature=3.066 | | Etotal =572.497 grad(E)=0.543 E(BOND)=73.237 E(ANGL)=64.422 | | E(DIHE)=96.953 E(IMPR)=12.072 E(VDW )=145.423 E(ELEC)=308.130 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=9.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2634.306 E(kin)=8831.213 temperature=501.475 | | Etotal =-11465.519 grad(E)=34.629 E(BOND)=2672.004 E(ANGL)=2393.856 | | E(DIHE)=1854.453 E(IMPR)=174.885 E(VDW )=330.891 E(ELEC)=-18985.986 | | E(HARM)=0.000 E(CDIH)=23.821 E(NCS )=0.000 E(NOE )=70.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2689.373 E(kin)=8784.275 temperature=498.809 | | Etotal =-11473.648 grad(E)=34.786 E(BOND)=2706.094 E(ANGL)=2334.127 | | E(DIHE)=1861.580 E(IMPR)=178.696 E(VDW )=339.729 E(ELEC)=-18981.782 | | E(HARM)=0.000 E(CDIH)=20.383 E(NCS )=0.000 E(NOE )=67.525 | | 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)=73.477 E(kin)=44.890 temperature=2.549 | | Etotal =76.110 grad(E)=0.235 E(BOND)=38.086 E(ANGL)=54.364 | | E(DIHE)=15.886 E(IMPR)=5.462 E(VDW )=32.263 E(ELEC)=78.736 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=8.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2266.591 E(kin)=8811.339 temperature=500.346 | | Etotal =-11077.931 grad(E)=34.910 E(BOND)=2728.232 E(ANGL)=2368.311 | | E(DIHE)=1928.174 E(IMPR)=196.821 E(VDW )=483.000 E(ELEC)=-18870.549 | | E(HARM)=0.000 E(CDIH)=20.427 E(NCS )=0.000 E(NOE )=67.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=572.514 E(kin)=53.960 temperature=3.064 | | Etotal =568.875 grad(E)=0.537 E(BOND)=72.637 E(ANGL)=64.423 | | E(DIHE)=96.344 E(IMPR)=12.304 E(VDW )=145.507 E(ELEC)=304.950 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=9.263 | | 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 693837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2793.954 E(kin)=8834.010 temperature=501.634 | | Etotal =-11627.965 grad(E)=34.846 E(BOND)=2697.018 E(ANGL)=2298.373 | | E(DIHE)=1845.594 E(IMPR)=192.761 E(VDW )=380.185 E(ELEC)=-19134.668 | | E(HARM)=0.000 E(CDIH)=25.835 E(NCS )=0.000 E(NOE )=66.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.140 E(kin)=8826.165 temperature=501.188 | | Etotal =-11539.305 grad(E)=34.794 E(BOND)=2708.541 E(ANGL)=2353.246 | | E(DIHE)=1865.326 E(IMPR)=181.148 E(VDW )=367.899 E(ELEC)=-19109.022 | | E(HARM)=0.000 E(CDIH)=22.716 E(NCS )=0.000 E(NOE )=70.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.279 E(kin)=38.835 temperature=2.205 | | Etotal =74.674 grad(E)=0.261 E(BOND)=38.656 E(ANGL)=28.411 | | E(DIHE)=8.979 E(IMPR)=11.843 E(VDW )=25.830 E(ELEC)=79.449 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=11.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2277.755 E(kin)=8811.710 temperature=500.367 | | Etotal =-11089.465 grad(E)=34.907 E(BOND)=2727.740 E(ANGL)=2367.934 | | E(DIHE)=1926.603 E(IMPR)=196.429 E(VDW )=480.122 E(ELEC)=-18876.511 | | E(HARM)=0.000 E(CDIH)=20.484 E(NCS )=0.000 E(NOE )=67.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=569.685 E(kin)=53.684 temperature=3.048 | | Etotal =566.441 grad(E)=0.532 E(BOND)=72.049 E(ANGL)=63.815 | | E(DIHE)=95.647 E(IMPR)=12.534 E(VDW )=144.854 E(ELEC)=303.667 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=9.349 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.03496 -0.02284 -0.00078 ang. mom. [amu A/ps] :-165189.55612-245343.34594 105437.71049 kin. ener. [Kcal/mol] : 0.61582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 14996 exclusions, 5050 interactions(1-4) and 9946 GB exclusions NBONDS: found 693683 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)=-1589.280 E(kin)=8723.077 temperature=495.334 | | Etotal =-10312.357 grad(E)=34.299 E(BOND)=2645.218 E(ANGL)=2358.280 | | E(DIHE)=3075.991 E(IMPR)=269.865 E(VDW )=380.185 E(ELEC)=-19134.668 | | E(HARM)=0.000 E(CDIH)=25.835 E(NCS )=0.000 E(NOE )=66.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1577.757 E(kin)=8831.255 temperature=501.477 | | Etotal =-10409.012 grad(E)=35.176 E(BOND)=2726.201 E(ANGL)=2383.261 | | E(DIHE)=2918.463 E(IMPR)=224.439 E(VDW )=286.069 E(ELEC)=-19034.954 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=72.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1518.658 E(kin)=8808.032 temperature=500.158 | | Etotal =-10326.690 grad(E)=35.308 E(BOND)=2774.049 E(ANGL)=2404.284 | | E(DIHE)=2962.996 E(IMPR)=230.061 E(VDW )=363.975 E(ELEC)=-19148.742 | | E(HARM)=0.000 E(CDIH)=21.603 E(NCS )=0.000 E(NOE )=65.086 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.979 E(kin)=82.328 temperature=4.675 | | Etotal =96.926 grad(E)=0.545 E(BOND)=40.720 E(ANGL)=50.775 | | E(DIHE)=44.292 E(IMPR)=14.537 E(VDW )=47.536 E(ELEC)=74.170 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=3.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1544.687 E(kin)=8788.905 temperature=499.072 | | Etotal =-10333.592 grad(E)=35.348 E(BOND)=2744.885 E(ANGL)=2377.163 | | E(DIHE)=2926.034 E(IMPR)=226.970 E(VDW )=437.266 E(ELEC)=-19141.882 | | E(HARM)=0.000 E(CDIH)=18.983 E(NCS )=0.000 E(NOE )=76.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1570.141 E(kin)=8801.132 temperature=499.767 | | Etotal =-10371.273 grad(E)=35.266 E(BOND)=2761.419 E(ANGL)=2370.560 | | E(DIHE)=2921.767 E(IMPR)=232.704 E(VDW )=389.407 E(ELEC)=-19137.775 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=73.173 | | 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)=25.706 E(kin)=54.211 temperature=3.078 | | Etotal =61.499 grad(E)=0.384 E(BOND)=36.741 E(ANGL)=42.217 | | E(DIHE)=10.137 E(IMPR)=7.448 E(VDW )=28.258 E(ELEC)=44.507 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=6.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1544.399 E(kin)=8804.582 temperature=499.962 | | Etotal =-10348.982 grad(E)=35.287 E(BOND)=2767.734 E(ANGL)=2387.422 | | E(DIHE)=2942.382 E(IMPR)=231.382 E(VDW )=376.691 E(ELEC)=-19143.258 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=69.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=47.880 E(kin)=69.788 temperature=3.963 | | Etotal =84.174 grad(E)=0.472 E(BOND)=39.293 E(ANGL)=49.644 | | E(DIHE)=38.174 E(IMPR)=11.625 E(VDW )=41.119 E(ELEC)=61.409 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=6.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1406.709 E(kin)=8767.097 temperature=497.834 | | Etotal =-10173.806 grad(E)=35.789 E(BOND)=2749.394 E(ANGL)=2486.837 | | E(DIHE)=2934.654 E(IMPR)=228.763 E(VDW )=322.148 E(ELEC)=-18987.084 | | E(HARM)=0.000 E(CDIH)=17.933 E(NCS )=0.000 E(NOE )=73.549 | | 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)=-1474.702 E(kin)=8788.486 temperature=499.048 | | Etotal =-10263.187 grad(E)=35.417 E(BOND)=2776.816 E(ANGL)=2408.245 | | E(DIHE)=2915.518 E(IMPR)=230.967 E(VDW )=382.342 E(ELEC)=-19062.105 | | E(HARM)=0.000 E(CDIH)=18.950 E(NCS )=0.000 E(NOE )=66.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.514 E(kin)=51.925 temperature=2.949 | | Etotal =64.891 grad(E)=0.397 E(BOND)=39.871 E(ANGL)=52.943 | | E(DIHE)=12.810 E(IMPR)=7.469 E(VDW )=55.053 E(ELEC)=97.479 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=7.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1521.167 E(kin)=8799.217 temperature=499.658 | | Etotal =-10320.384 grad(E)=35.331 E(BOND)=2770.761 E(ANGL)=2394.363 | | E(DIHE)=2933.427 E(IMPR)=231.244 E(VDW )=378.575 E(ELEC)=-19116.207 | | E(HARM)=0.000 E(CDIH)=19.342 E(NCS )=0.000 E(NOE )=68.112 | | 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 150 steps ----------------------- | E(kin)+E(total)=55.029 E(kin)=64.832 temperature=3.681 | | Etotal =88.107 grad(E)=0.453 E(BOND)=39.718 E(ANGL)=51.708 | | E(DIHE)=34.446 E(IMPR)=10.427 E(VDW )=46.310 E(ELEC)=84.528 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=6.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1341.293 E(kin)=8787.852 temperature=499.012 | | Etotal =-10129.145 grad(E)=35.778 E(BOND)=2739.504 E(ANGL)=2482.093 | | E(DIHE)=2923.368 E(IMPR)=225.870 E(VDW )=282.398 E(ELEC)=-18870.821 | | E(HARM)=0.000 E(CDIH)=18.299 E(NCS )=0.000 E(NOE )=70.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1407.103 E(kin)=8798.855 temperature=499.637 | | Etotal =-10205.958 grad(E)=35.474 E(BOND)=2785.434 E(ANGL)=2434.498 | | E(DIHE)=2928.426 E(IMPR)=237.036 E(VDW )=284.442 E(ELEC)=-18969.655 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=73.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.735 E(kin)=59.907 temperature=3.402 | | Etotal =80.383 grad(E)=0.456 E(BOND)=43.483 E(ANGL)=42.337 | | E(DIHE)=8.449 E(IMPR)=6.297 E(VDW )=27.817 E(ELEC)=68.535 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=8.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1492.651 E(kin)=8799.126 temperature=499.653 | | Etotal =-10291.777 grad(E)=35.366 E(BOND)=2774.430 E(ANGL)=2404.397 | | E(DIHE)=2932.177 E(IMPR)=232.692 E(VDW )=355.042 E(ELEC)=-19079.569 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=69.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=72.503 E(kin)=63.637 temperature=3.614 | | Etotal =99.461 grad(E)=0.458 E(BOND)=41.185 E(ANGL)=52.492 | | E(DIHE)=30.207 E(IMPR)=9.887 E(VDW )=58.850 E(ELEC)=102.762 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=7.691 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.01250 0.06032 -0.01653 ang. mom. [amu A/ps] : 6241.68284 21840.80223 989.87835 kin. ener. [Kcal/mol] : 1.43589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-1594.193 E(kin)=8426.553 temperature=478.496 | | Etotal =-10020.746 grad(E)=35.329 E(BOND)=2692.029 E(ANGL)=2547.620 | | E(DIHE)=2923.368 E(IMPR)=316.218 E(VDW )=282.398 E(ELEC)=-18870.821 | | E(HARM)=0.000 E(CDIH)=18.299 E(NCS )=0.000 E(NOE )=70.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2136.534 E(kin)=8436.288 temperature=479.049 | | Etotal =-10572.822 grad(E)=35.169 E(BOND)=2725.539 E(ANGL)=2268.513 | | E(DIHE)=2904.154 E(IMPR)=258.530 E(VDW )=311.344 E(ELEC)=-19139.622 | | E(HARM)=0.000 E(CDIH)=24.023 E(NCS )=0.000 E(NOE )=74.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.774 E(kin)=8433.324 temperature=478.881 | | Etotal =-10392.098 grad(E)=35.205 E(BOND)=2704.709 E(ANGL)=2360.245 | | E(DIHE)=2916.714 E(IMPR)=276.826 E(VDW )=249.026 E(ELEC)=-18996.021 | | E(HARM)=0.000 E(CDIH)=20.785 E(NCS )=0.000 E(NOE )=75.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.386 E(kin)=72.125 temperature=4.096 | | Etotal =125.676 grad(E)=0.291 E(BOND)=48.390 E(ANGL)=57.908 | | E(DIHE)=9.859 E(IMPR)=13.393 E(VDW )=28.890 E(ELEC)=63.622 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=4.697 | | 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 691082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2328.810 E(kin)=8334.369 temperature=473.262 | | Etotal =-10663.179 grad(E)=35.148 E(BOND)=2737.948 E(ANGL)=2355.468 | | E(DIHE)=2902.770 E(IMPR)=266.768 E(VDW )=454.314 E(ELEC)=-19460.735 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=68.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2277.374 E(kin)=8386.710 temperature=476.234 | | Etotal =-10664.084 grad(E)=34.956 E(BOND)=2689.848 E(ANGL)=2324.063 | | E(DIHE)=2903.201 E(IMPR)=265.354 E(VDW )=375.142 E(ELEC)=-19300.814 | | E(HARM)=0.000 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=62.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.635 E(kin)=53.499 temperature=3.038 | | Etotal =59.433 grad(E)=0.234 E(BOND)=57.634 E(ANGL)=29.378 | | E(DIHE)=8.324 E(IMPR)=5.410 E(VDW )=68.181 E(ELEC)=104.931 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=5.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2118.074 E(kin)=8410.017 temperature=477.557 | | Etotal =-10528.091 grad(E)=35.081 E(BOND)=2697.279 E(ANGL)=2342.154 | | E(DIHE)=2909.958 E(IMPR)=271.090 E(VDW )=312.084 E(ELEC)=-19148.418 | | E(HARM)=0.000 E(CDIH)=18.720 E(NCS )=0.000 E(NOE )=69.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.327 E(kin)=67.641 temperature=3.841 | | Etotal =167.802 grad(E)=0.292 E(BOND)=53.729 E(ANGL)=49.351 | | E(DIHE)=11.353 E(IMPR)=11.714 E(VDW )=81.963 E(ELEC)=175.368 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=8.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2360.466 E(kin)=8449.072 temperature=479.775 | | Etotal =-10809.538 grad(E)=34.624 E(BOND)=2680.846 E(ANGL)=2222.134 | | E(DIHE)=2902.301 E(IMPR)=255.183 E(VDW )=378.763 E(ELEC)=-19340.926 | | E(HARM)=0.000 E(CDIH)=25.983 E(NCS )=0.000 E(NOE )=66.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2340.766 E(kin)=8370.118 temperature=475.292 | | Etotal =-10710.884 grad(E)=34.894 E(BOND)=2691.497 E(ANGL)=2310.354 | | E(DIHE)=2909.158 E(IMPR)=266.412 E(VDW )=420.886 E(ELEC)=-19398.204 | | E(HARM)=0.000 E(CDIH)=17.391 E(NCS )=0.000 E(NOE )=71.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.942 E(kin)=52.641 temperature=2.989 | | Etotal =59.976 grad(E)=0.182 E(BOND)=43.506 E(ANGL)=35.502 | | E(DIHE)=11.199 E(IMPR)=7.240 E(VDW )=39.198 E(ELEC)=43.160 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=5.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2192.305 E(kin)=8396.718 temperature=476.802 | | Etotal =-10589.022 grad(E)=35.019 E(BOND)=2695.351 E(ANGL)=2331.554 | | E(DIHE)=2909.691 E(IMPR)=269.531 E(VDW )=348.351 E(ELEC)=-19231.680 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=69.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.416 E(kin)=65.785 temperature=3.736 | | Etotal =165.517 grad(E)=0.275 E(BOND)=50.625 E(ANGL)=47.629 | | E(DIHE)=11.309 E(IMPR)=10.668 E(VDW )=87.301 E(ELEC)=187.053 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=7.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2415.098 E(kin)=8419.822 temperature=478.114 | | Etotal =-10834.920 grad(E)=34.593 E(BOND)=2655.667 E(ANGL)=2316.369 | | E(DIHE)=2891.543 E(IMPR)=257.751 E(VDW )=376.887 E(ELEC)=-19417.270 | | E(HARM)=0.000 E(CDIH)=15.417 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)=-2372.887 E(kin)=8371.770 temperature=475.386 | | Etotal =-10744.658 grad(E)=34.828 E(BOND)=2684.411 E(ANGL)=2302.759 | | E(DIHE)=2901.079 E(IMPR)=250.787 E(VDW )=429.125 E(ELEC)=-19389.689 | | E(HARM)=0.000 E(CDIH)=17.300 E(NCS )=0.000 E(NOE )=59.571 | | 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)=26.897 E(kin)=44.000 temperature=2.499 | | Etotal =52.884 grad(E)=0.246 E(BOND)=39.753 E(ANGL)=40.188 | | E(DIHE)=7.618 E(IMPR)=10.563 E(VDW )=40.982 E(ELEC)=45.003 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2237.450 E(kin)=8390.481 temperature=476.448 | | Etotal =-10627.931 grad(E)=34.971 E(BOND)=2692.616 E(ANGL)=2324.355 | | E(DIHE)=2907.538 E(IMPR)=264.845 E(VDW )=368.545 E(ELEC)=-19271.182 | | E(HARM)=0.000 E(CDIH)=18.033 E(NCS )=0.000 E(NOE )=67.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.344 E(kin)=62.019 temperature=3.522 | | Etotal =160.586 grad(E)=0.280 E(BOND)=48.371 E(ANGL)=47.546 | | E(DIHE)=11.150 E(IMPR)=13.384 E(VDW )=85.786 E(ELEC)=177.283 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=8.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.03818 0.00469 -0.01372 ang. mom. [amu A/ps] :-279215.46064 272685.22674 -81517.90892 kin. ener. [Kcal/mol] : 0.58877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-2785.787 E(kin)=7931.897 temperature=450.408 | | Etotal =-10717.684 grad(E)=34.197 E(BOND)=2607.595 E(ANGL)=2378.577 | | E(DIHE)=2891.543 E(IMPR)=360.852 E(VDW )=376.887 E(ELEC)=-19417.270 | | E(HARM)=0.000 E(CDIH)=15.417 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 689095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3139.722 E(kin)=8038.612 temperature=456.467 | | Etotal =-11178.335 grad(E)=33.429 E(BOND)=2595.786 E(ANGL)=2140.071 | | E(DIHE)=2909.741 E(IMPR)=274.726 E(VDW )=374.756 E(ELEC)=-19564.107 | | E(HARM)=0.000 E(CDIH)=17.104 E(NCS )=0.000 E(NOE )=73.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3024.724 E(kin)=7969.775 temperature=452.558 | | Etotal =-10994.499 grad(E)=33.842 E(BOND)=2574.902 E(ANGL)=2235.852 | | E(DIHE)=2902.122 E(IMPR)=296.222 E(VDW )=397.887 E(ELEC)=-19485.114 | | E(HARM)=0.000 E(CDIH)=17.833 E(NCS )=0.000 E(NOE )=65.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.714 E(kin)=57.202 temperature=3.248 | | Etotal =106.853 grad(E)=0.291 E(BOND)=40.272 E(ANGL)=53.495 | | E(DIHE)=9.268 E(IMPR)=20.072 E(VDW )=14.105 E(ELEC)=30.772 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=5.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3242.376 E(kin)=7994.116 temperature=453.941 | | Etotal =-11236.492 grad(E)=33.541 E(BOND)=2613.610 E(ANGL)=2133.457 | | E(DIHE)=2906.377 E(IMPR)=283.035 E(VDW )=335.751 E(ELEC)=-19597.620 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=78.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3198.035 E(kin)=7937.532 temperature=450.728 | | Etotal =-11135.567 grad(E)=33.667 E(BOND)=2547.259 E(ANGL)=2205.371 | | E(DIHE)=2908.677 E(IMPR)=299.499 E(VDW )=366.746 E(ELEC)=-19547.258 | | E(HARM)=0.000 E(CDIH)=16.031 E(NCS )=0.000 E(NOE )=68.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.698 E(kin)=41.661 temperature=2.366 | | Etotal =43.817 grad(E)=0.229 E(BOND)=46.047 E(ANGL)=32.217 | | E(DIHE)=7.764 E(IMPR)=10.968 E(VDW )=42.758 E(ELEC)=49.866 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3111.379 E(kin)=7953.654 temperature=451.643 | | Etotal =-11065.033 grad(E)=33.755 E(BOND)=2561.081 E(ANGL)=2220.611 | | E(DIHE)=2905.399 E(IMPR)=297.861 E(VDW )=382.317 E(ELEC)=-19516.186 | | E(HARM)=0.000 E(CDIH)=16.932 E(NCS )=0.000 E(NOE )=66.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.157 E(kin)=52.572 temperature=2.985 | | Etotal =107.907 grad(E)=0.276 E(BOND)=45.411 E(ANGL)=46.713 | | E(DIHE)=9.156 E(IMPR)=16.256 E(VDW )=35.441 E(ELEC)=51.791 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=4.815 | | 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 690205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3289.469 E(kin)=7886.590 temperature=447.835 | | Etotal =-11176.059 grad(E)=33.358 E(BOND)=2533.663 E(ANGL)=2176.228 | | E(DIHE)=2885.168 E(IMPR)=298.344 E(VDW )=464.013 E(ELEC)=-19614.289 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=65.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3302.631 E(kin)=7927.159 temperature=450.139 | | Etotal =-11229.790 grad(E)=33.511 E(BOND)=2536.810 E(ANGL)=2186.514 | | E(DIHE)=2896.836 E(IMPR)=287.670 E(VDW )=417.783 E(ELEC)=-19634.060 | | E(HARM)=0.000 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=64.216 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.367 E(kin)=32.621 temperature=1.852 | | Etotal =33.644 grad(E)=0.125 E(BOND)=35.152 E(ANGL)=33.436 | | E(DIHE)=7.704 E(IMPR)=9.856 E(VDW )=43.926 E(ELEC)=25.177 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3175.130 E(kin)=7944.822 temperature=451.142 | | Etotal =-11119.952 grad(E)=33.674 E(BOND)=2552.991 E(ANGL)=2209.245 | | E(DIHE)=2902.545 E(IMPR)=294.464 E(VDW )=394.139 E(ELEC)=-19555.478 | | E(HARM)=0.000 E(CDIH)=16.102 E(NCS )=0.000 E(NOE )=66.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.411 E(kin)=48.510 temperature=2.755 | | Etotal =119.047 grad(E)=0.263 E(BOND)=43.790 E(ANGL)=45.670 | | E(DIHE)=9.590 E(IMPR)=15.220 E(VDW )=41.953 E(ELEC)=71.324 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=5.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3345.320 E(kin)=7943.669 temperature=451.076 | | Etotal =-11288.988 grad(E)=33.152 E(BOND)=2554.094 E(ANGL)=2204.161 | | E(DIHE)=2893.568 E(IMPR)=295.597 E(VDW )=435.886 E(ELEC)=-19757.466 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=65.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3244.468 E(kin)=7932.999 temperature=450.470 | | Etotal =-11177.467 grad(E)=33.580 E(BOND)=2546.962 E(ANGL)=2214.765 | | E(DIHE)=2883.714 E(IMPR)=292.554 E(VDW )=436.556 E(ELEC)=-19643.726 | | E(HARM)=0.000 E(CDIH)=18.405 E(NCS )=0.000 E(NOE )=73.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.081 E(kin)=56.093 temperature=3.185 | | Etotal =71.261 grad(E)=0.257 E(BOND)=32.129 E(ANGL)=45.303 | | E(DIHE)=4.507 E(IMPR)=10.186 E(VDW )=17.332 E(ELEC)=80.639 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3192.465 E(kin)=7941.866 temperature=450.974 | | Etotal =-11134.331 grad(E)=33.650 E(BOND)=2551.483 E(ANGL)=2210.625 | | E(DIHE)=2897.837 E(IMPR)=293.986 E(VDW )=404.743 E(ELEC)=-19577.540 | | E(HARM)=0.000 E(CDIH)=16.677 E(NCS )=0.000 E(NOE )=67.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.712 E(kin)=50.771 temperature=2.883 | | Etotal =111.888 grad(E)=0.265 E(BOND)=41.268 E(ANGL)=45.641 | | E(DIHE)=11.855 E(IMPR)=14.155 E(VDW )=41.623 E(ELEC)=83.073 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00170 0.05939 0.02030 ang. mom. [amu A/ps] : 102645.45813 400669.12250 192921.98600 kin. ener. [Kcal/mol] : 1.39155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-3602.998 E(kin)=7547.060 temperature=428.555 | | Etotal =-11150.059 grad(E)=32.872 E(BOND)=2513.453 E(ANGL)=2265.493 | | E(DIHE)=2893.568 E(IMPR)=413.836 E(VDW )=435.886 E(ELEC)=-19757.466 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=65.285 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4153.716 E(kin)=7520.751 temperature=427.061 | | Etotal =-11674.467 grad(E)=31.983 E(BOND)=2421.355 E(ANGL)=2055.164 | | E(DIHE)=2891.466 E(IMPR)=319.581 E(VDW )=479.841 E(ELEC)=-19920.312 | | E(HARM)=0.000 E(CDIH)=12.810 E(NCS )=0.000 E(NOE )=65.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3952.731 E(kin)=7551.048 temperature=428.781 | | Etotal =-11503.779 grad(E)=32.244 E(BOND)=2451.916 E(ANGL)=2085.814 | | E(DIHE)=2890.116 E(IMPR)=337.335 E(VDW )=480.731 E(ELEC)=-19838.927 | | E(HARM)=0.000 E(CDIH)=17.310 E(NCS )=0.000 E(NOE )=71.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.896 E(kin)=46.482 temperature=2.639 | | Etotal =144.071 grad(E)=0.265 E(BOND)=48.888 E(ANGL)=62.237 | | E(DIHE)=13.366 E(IMPR)=24.162 E(VDW )=23.562 E(ELEC)=58.307 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4209.561 E(kin)=7416.566 temperature=421.145 | | Etotal =-11626.127 grad(E)=32.029 E(BOND)=2464.381 E(ANGL)=2065.368 | | E(DIHE)=2888.435 E(IMPR)=319.012 E(VDW )=468.227 E(ELEC)=-19910.538 | | E(HARM)=0.000 E(CDIH)=17.238 E(NCS )=0.000 E(NOE )=61.750 | | 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)=-4194.235 E(kin)=7488.830 temperature=425.248 | | Etotal =-11683.065 grad(E)=31.951 E(BOND)=2411.747 E(ANGL)=2025.860 | | E(DIHE)=2887.727 E(IMPR)=299.821 E(VDW )=458.053 E(ELEC)=-19843.909 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=61.704 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.660 E(kin)=39.930 temperature=2.267 | | Etotal =40.907 grad(E)=0.118 E(BOND)=35.636 E(ANGL)=24.229 | | E(DIHE)=4.571 E(IMPR)=9.463 E(VDW )=21.920 E(ELEC)=49.175 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=2.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4073.483 E(kin)=7519.939 temperature=427.015 | | Etotal =-11593.422 grad(E)=32.098 E(BOND)=2431.832 E(ANGL)=2055.837 | | E(DIHE)=2888.921 E(IMPR)=318.578 E(VDW )=469.392 E(ELEC)=-19841.418 | | E(HARM)=0.000 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=66.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.223 E(kin)=53.341 temperature=3.029 | | Etotal =138.747 grad(E)=0.252 E(BOND)=47.259 E(ANGL)=55.936 | | E(DIHE)=10.060 E(IMPR)=26.239 E(VDW )=25.425 E(ELEC)=53.992 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=7.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4296.067 E(kin)=7457.505 temperature=423.470 | | Etotal =-11753.571 grad(E)=32.001 E(BOND)=2414.981 E(ANGL)=2062.463 | | E(DIHE)=2894.043 E(IMPR)=297.952 E(VDW )=481.076 E(ELEC)=-19981.870 | | E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=61.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4249.576 E(kin)=7496.206 temperature=425.667 | | Etotal =-11745.783 grad(E)=31.921 E(BOND)=2412.576 E(ANGL)=2043.493 | | E(DIHE)=2893.895 E(IMPR)=299.751 E(VDW )=426.668 E(ELEC)=-19905.936 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=66.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.339 E(kin)=47.481 temperature=2.696 | | Etotal =83.262 grad(E)=0.119 E(BOND)=35.100 E(ANGL)=34.676 | | E(DIHE)=5.875 E(IMPR)=8.810 E(VDW )=24.745 E(ELEC)=55.899 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4132.181 E(kin)=7512.028 temperature=426.566 | | Etotal =-11644.209 grad(E)=32.039 E(BOND)=2425.413 E(ANGL)=2051.722 | | E(DIHE)=2890.579 E(IMPR)=312.302 E(VDW )=455.151 E(ELEC)=-19862.924 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=66.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.160 E(kin)=52.664 temperature=2.990 | | Etotal =142.490 grad(E)=0.232 E(BOND)=44.519 E(ANGL)=50.205 | | E(DIHE)=9.191 E(IMPR)=23.741 E(VDW )=32.260 E(ELEC)=62.530 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4305.307 E(kin)=7425.798 temperature=421.669 | | Etotal =-11731.105 grad(E)=31.886 E(BOND)=2404.366 E(ANGL)=2051.279 | | E(DIHE)=2881.742 E(IMPR)=301.194 E(VDW )=490.940 E(ELEC)=-19952.788 | | E(HARM)=0.000 E(CDIH)=21.964 E(NCS )=0.000 E(NOE )=70.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4308.163 E(kin)=7483.913 temperature=424.969 | | Etotal =-11792.076 grad(E)=31.932 E(BOND)=2412.710 E(ANGL)=2028.620 | | E(DIHE)=2900.096 E(IMPR)=302.918 E(VDW )=454.621 E(ELEC)=-19967.815 | | E(HARM)=0.000 E(CDIH)=16.154 E(NCS )=0.000 E(NOE )=60.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.813 E(kin)=40.876 temperature=2.321 | | Etotal =46.205 grad(E)=0.190 E(BOND)=33.584 E(ANGL)=25.921 | | E(DIHE)=10.515 E(IMPR)=20.294 E(VDW )=16.689 E(ELEC)=29.526 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4176.176 E(kin)=7504.999 temperature=426.166 | | Etotal =-11681.176 grad(E)=32.012 E(BOND)=2422.237 E(ANGL)=2045.947 | | E(DIHE)=2892.958 E(IMPR)=309.956 E(VDW )=455.018 E(ELEC)=-19889.147 | | E(HARM)=0.000 E(CDIH)=16.605 E(NCS )=0.000 E(NOE )=65.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.909 E(kin)=51.440 temperature=2.921 | | Etotal =140.929 grad(E)=0.227 E(BOND)=42.411 E(ANGL)=46.460 | | E(DIHE)=10.391 E(IMPR)=23.285 E(VDW )=29.158 E(ELEC)=72.203 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=6.743 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.03247 -0.05097 -0.03071 ang. mom. [amu A/ps] :-192868.73399 -6871.79381 221357.39425 kin. ener. [Kcal/mol] : 1.62228 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-4618.301 E(kin)=6974.637 temperature=396.050 | | Etotal =-11592.938 grad(E)=31.689 E(BOND)=2366.185 E(ANGL)=2107.150 | | E(DIHE)=2881.742 E(IMPR)=421.672 E(VDW )=490.940 E(ELEC)=-19952.788 | | E(HARM)=0.000 E(CDIH)=21.964 E(NCS )=0.000 E(NOE )=70.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5090.113 E(kin)=7080.265 temperature=402.048 | | Etotal =-12170.378 grad(E)=31.020 E(BOND)=2324.560 E(ANGL)=1887.972 | | E(DIHE)=2875.802 E(IMPR)=310.583 E(VDW )=441.356 E(ELEC)=-20081.427 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=57.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4874.427 E(kin)=7104.453 temperature=403.422 | | Etotal =-11978.879 grad(E)=31.329 E(BOND)=2344.019 E(ANGL)=1974.570 | | E(DIHE)=2873.481 E(IMPR)=344.692 E(VDW )=454.690 E(ELEC)=-20051.536 | | E(HARM)=0.000 E(CDIH)=13.908 E(NCS )=0.000 E(NOE )=67.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.832 E(kin)=34.856 temperature=1.979 | | Etotal =145.707 grad(E)=0.216 E(BOND)=50.834 E(ANGL)=50.445 | | E(DIHE)=10.258 E(IMPR)=31.185 E(VDW )=23.498 E(ELEC)=39.599 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=4.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5117.697 E(kin)=7076.565 temperature=401.838 | | Etotal =-12194.262 grad(E)=30.638 E(BOND)=2340.640 E(ANGL)=1928.145 | | E(DIHE)=2890.851 E(IMPR)=349.178 E(VDW )=564.072 E(ELEC)=-20350.250 | | E(HARM)=0.000 E(CDIH)=21.632 E(NCS )=0.000 E(NOE )=61.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5128.208 E(kin)=7046.030 temperature=400.104 | | Etotal =-12174.239 grad(E)=31.073 E(BOND)=2320.902 E(ANGL)=1914.352 | | E(DIHE)=2884.692 E(IMPR)=322.581 E(VDW )=511.943 E(ELEC)=-20210.533 | | E(HARM)=0.000 E(CDIH)=16.911 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.194 E(kin)=40.567 temperature=2.304 | | Etotal =47.003 grad(E)=0.235 E(BOND)=49.923 E(ANGL)=37.295 | | E(DIHE)=8.725 E(IMPR)=11.254 E(VDW )=38.481 E(ELEC)=67.024 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=10.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5001.317 E(kin)=7075.242 temperature=401.763 | | Etotal =-12076.559 grad(E)=31.201 E(BOND)=2332.460 E(ANGL)=1944.461 | | E(DIHE)=2879.086 E(IMPR)=333.636 E(VDW )=483.317 E(ELEC)=-20131.034 | | E(HARM)=0.000 E(CDIH)=15.409 E(NCS )=0.000 E(NOE )=66.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.860 E(kin)=47.787 temperature=2.714 | | Etotal =145.812 grad(E)=0.259 E(BOND)=51.689 E(ANGL)=53.613 | | E(DIHE)=11.049 E(IMPR)=25.919 E(VDW )=42.847 E(ELEC)=96.697 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=7.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5165.639 E(kin)=7031.837 temperature=399.298 | | Etotal =-12197.477 grad(E)=31.259 E(BOND)=2411.231 E(ANGL)=1896.646 | | E(DIHE)=2865.546 E(IMPR)=333.326 E(VDW )=598.420 E(ELEC)=-20390.819 | | E(HARM)=0.000 E(CDIH)=12.969 E(NCS )=0.000 E(NOE )=75.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5143.130 E(kin)=7050.908 temperature=400.381 | | Etotal =-12194.038 grad(E)=31.072 E(BOND)=2321.762 E(ANGL)=1918.755 | | E(DIHE)=2881.781 E(IMPR)=330.291 E(VDW )=568.960 E(ELEC)=-20298.652 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=66.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.276 E(kin)=47.128 temperature=2.676 | | Etotal =54.246 grad(E)=0.390 E(BOND)=61.708 E(ANGL)=36.545 | | E(DIHE)=8.401 E(IMPR)=13.268 E(VDW )=11.029 E(ELEC)=51.736 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=5.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5048.588 E(kin)=7067.130 temperature=401.302 | | Etotal =-12115.719 grad(E)=31.158 E(BOND)=2328.894 E(ANGL)=1935.892 | | E(DIHE)=2879.985 E(IMPR)=332.521 E(VDW )=511.864 E(ELEC)=-20186.907 | | E(HARM)=0.000 E(CDIH)=15.764 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 150 steps ----------------------- | E(kin)+E(total)=153.920 E(kin)=48.932 temperature=2.779 | | Etotal =134.989 grad(E)=0.315 E(BOND)=55.461 E(ANGL)=50.083 | | E(DIHE)=10.321 E(IMPR)=22.562 E(VDW )=53.800 E(ELEC)=115.625 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=7.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5299.206 E(kin)=7021.667 temperature=398.721 | | Etotal =-12320.873 grad(E)=31.214 E(BOND)=2387.091 E(ANGL)=1935.619 | | E(DIHE)=2883.313 E(IMPR)=354.464 E(VDW )=471.859 E(ELEC)=-20431.756 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=62.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5266.976 E(kin)=7060.848 temperature=400.946 | | Etotal =-12327.824 grad(E)=30.940 E(BOND)=2309.556 E(ANGL)=1909.847 | | E(DIHE)=2875.595 E(IMPR)=333.274 E(VDW )=515.647 E(ELEC)=-20355.770 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=68.806 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.343 E(kin)=40.380 temperature=2.293 | | Etotal =45.867 grad(E)=0.296 E(BOND)=52.995 E(ANGL)=37.236 | | E(DIHE)=10.435 E(IMPR)=14.866 E(VDW )=46.096 E(ELEC)=43.572 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=4.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5103.185 E(kin)=7065.560 temperature=401.213 | | Etotal =-12168.745 grad(E)=31.104 E(BOND)=2324.059 E(ANGL)=1929.381 | | E(DIHE)=2878.887 E(IMPR)=332.709 E(VDW )=512.810 E(ELEC)=-20229.123 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=66.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.737 E(kin)=47.019 temperature=2.670 | | Etotal =150.425 grad(E)=0.324 E(BOND)=55.490 E(ANGL)=48.528 | | E(DIHE)=10.523 E(IMPR)=20.908 E(VDW )=52.007 E(ELEC)=125.889 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=6.777 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.02501 0.00874 0.00155 ang. mom. [amu A/ps] : 47335.17716 232600.75662 97597.70136 kin. ener. [Kcal/mol] : 0.24860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-5416.912 E(kin)=6746.556 temperature=383.099 | | Etotal =-12163.469 grad(E)=31.077 E(BOND)=2348.223 E(ANGL)=1990.105 | | E(DIHE)=2883.313 E(IMPR)=496.250 E(VDW )=471.859 E(ELEC)=-20431.756 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=62.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6022.031 E(kin)=6580.214 temperature=373.653 | | Etotal =-12602.245 grad(E)=30.666 E(BOND)=2325.225 E(ANGL)=1830.164 | | E(DIHE)=2898.810 E(IMPR)=352.055 E(VDW )=490.919 E(ELEC)=-20584.507 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=72.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5832.538 E(kin)=6675.687 temperature=379.075 | | Etotal =-12508.224 grad(E)=30.486 E(BOND)=2245.315 E(ANGL)=1874.554 | | E(DIHE)=2895.601 E(IMPR)=362.139 E(VDW )=462.031 E(ELEC)=-20424.742 | | E(HARM)=0.000 E(CDIH)=13.524 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.092 E(kin)=57.784 temperature=3.281 | | Etotal =133.309 grad(E)=0.312 E(BOND)=56.292 E(ANGL)=62.283 | | E(DIHE)=7.099 E(IMPR)=42.008 E(VDW )=21.213 E(ELEC)=61.820 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=6.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6258.190 E(kin)=6594.369 temperature=374.457 | | Etotal =-12852.559 grad(E)=29.976 E(BOND)=2272.656 E(ANGL)=1798.541 | | E(DIHE)=2868.095 E(IMPR)=340.788 E(VDW )=614.712 E(ELEC)=-20831.465 | | E(HARM)=0.000 E(CDIH)=19.550 E(NCS )=0.000 E(NOE )=64.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6188.976 E(kin)=6632.411 temperature=376.617 | | Etotal =-12821.387 grad(E)=30.056 E(BOND)=2203.806 E(ANGL)=1827.257 | | E(DIHE)=2882.435 E(IMPR)=330.136 E(VDW )=547.740 E(ELEC)=-20691.666 | | E(HARM)=0.000 E(CDIH)=12.633 E(NCS )=0.000 E(NOE )=66.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.372 E(kin)=44.608 temperature=2.533 | | Etotal =67.514 grad(E)=0.349 E(BOND)=51.924 E(ANGL)=32.315 | | E(DIHE)=9.197 E(IMPR)=13.078 E(VDW )=51.455 E(ELEC)=108.924 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=6.464 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6010.757 E(kin)=6654.049 temperature=377.846 | | Etotal =-12664.806 grad(E)=30.271 E(BOND)=2224.560 E(ANGL)=1850.905 | | E(DIHE)=2889.018 E(IMPR)=346.138 E(VDW )=504.886 E(ELEC)=-20558.204 | | E(HARM)=0.000 E(CDIH)=13.078 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 100 steps ----------------------- | E(kin)+E(total)=223.678 E(kin)=55.970 temperature=3.178 | | Etotal =188.898 grad(E)=0.394 E(BOND)=57.993 E(ANGL)=54.963 | | E(DIHE)=10.527 E(IMPR)=34.985 E(VDW )=58.183 E(ELEC)=160.172 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6384.166 E(kin)=6668.690 temperature=378.677 | | Etotal =-13052.855 grad(E)=29.562 E(BOND)=2258.451 E(ANGL)=1710.696 | | E(DIHE)=2873.917 E(IMPR)=332.197 E(VDW )=667.210 E(ELEC)=-20974.638 | | E(HARM)=0.000 E(CDIH)=17.760 E(NCS )=0.000 E(NOE )=61.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6322.281 E(kin)=6620.680 temperature=375.951 | | Etotal =-12942.961 grad(E)=29.953 E(BOND)=2190.397 E(ANGL)=1814.633 | | E(DIHE)=2874.047 E(IMPR)=326.391 E(VDW )=627.053 E(ELEC)=-20856.603 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=65.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.044 E(kin)=44.832 temperature=2.546 | | Etotal =59.267 grad(E)=0.400 E(BOND)=58.977 E(ANGL)=41.635 | | E(DIHE)=6.827 E(IMPR)=9.965 E(VDW )=31.832 E(ELEC)=79.204 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6114.598 E(kin)=6642.926 temperature=377.214 | | Etotal =-12757.524 grad(E)=30.165 E(BOND)=2213.172 E(ANGL)=1838.814 | | E(DIHE)=2884.028 E(IMPR)=339.556 E(VDW )=545.608 E(ELEC)=-20657.670 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=64.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=235.326 E(kin)=54.826 temperature=3.113 | | Etotal =205.311 grad(E)=0.424 E(BOND)=60.505 E(ANGL)=53.705 | | E(DIHE)=11.799 E(IMPR)=30.589 E(VDW )=76.885 E(ELEC)=197.438 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=6.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6379.257 E(kin)=6574.719 temperature=373.341 | | Etotal =-12953.976 grad(E)=29.578 E(BOND)=2234.685 E(ANGL)=1760.594 | | E(DIHE)=2884.644 E(IMPR)=322.760 E(VDW )=602.501 E(ELEC)=-20839.533 | | E(HARM)=0.000 E(CDIH)=18.312 E(NCS )=0.000 E(NOE )=62.059 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6409.757 E(kin)=6600.736 temperature=374.818 | | Etotal =-13010.493 grad(E)=29.848 E(BOND)=2178.126 E(ANGL)=1798.667 | | E(DIHE)=2884.151 E(IMPR)=318.524 E(VDW )=640.233 E(ELEC)=-20909.254 | | E(HARM)=0.000 E(CDIH)=14.445 E(NCS )=0.000 E(NOE )=64.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.095 E(kin)=51.815 temperature=2.942 | | Etotal =59.950 grad(E)=0.464 E(BOND)=54.586 E(ANGL)=50.111 | | E(DIHE)=10.604 E(IMPR)=14.373 E(VDW )=34.123 E(ELEC)=63.513 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=4.691 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6188.388 E(kin)=6632.379 temperature=376.615 | | Etotal =-12820.766 grad(E)=30.086 E(BOND)=2204.411 E(ANGL)=1828.777 | | E(DIHE)=2884.058 E(IMPR)=334.298 E(VDW )=569.264 E(ELEC)=-20720.566 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=64.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.812 E(kin)=57.091 temperature=3.242 | | Etotal =210.978 grad(E)=0.455 E(BOND)=60.999 E(ANGL)=55.616 | | E(DIHE)=11.512 E(IMPR)=28.920 E(VDW )=80.021 E(ELEC)=205.213 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=6.021 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00168 0.03540 0.05266 ang. mom. [amu A/ps] : -34555.89292-156964.19072 143877.29664 kin. ener. [Kcal/mol] : 1.42231 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-6700.999 E(kin)=6109.945 temperature=346.949 | | Etotal =-12810.944 grad(E)=29.540 E(BOND)=2198.312 E(ANGL)=1810.895 | | E(DIHE)=2884.644 E(IMPR)=451.864 E(VDW )=602.501 E(ELEC)=-20839.533 | | E(HARM)=0.000 E(CDIH)=18.312 E(NCS )=0.000 E(NOE )=62.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7303.755 E(kin)=6163.288 temperature=349.978 | | Etotal =-13467.043 grad(E)=28.778 E(BOND)=2160.928 E(ANGL)=1671.048 | | E(DIHE)=2897.720 E(IMPR)=313.669 E(VDW )=675.643 E(ELEC)=-21264.557 | | E(HARM)=0.000 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=64.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7045.604 E(kin)=6238.659 temperature=354.258 | | Etotal =-13284.263 grad(E)=28.916 E(BOND)=2117.199 E(ANGL)=1712.397 | | E(DIHE)=2895.294 E(IMPR)=329.040 E(VDW )=634.610 E(ELEC)=-21049.476 | | E(HARM)=0.000 E(CDIH)=14.311 E(NCS )=0.000 E(NOE )=62.362 | | 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)=181.311 E(kin)=43.111 temperature=2.448 | | Etotal =161.459 grad(E)=0.270 E(BOND)=41.482 E(ANGL)=43.391 | | E(DIHE)=7.394 E(IMPR)=25.274 E(VDW )=43.845 E(ELEC)=138.688 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=4.859 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7401.852 E(kin)=6163.534 temperature=349.992 | | Etotal =-13565.386 grad(E)=28.657 E(BOND)=2136.560 E(ANGL)=1702.263 | | E(DIHE)=2891.273 E(IMPR)=312.146 E(VDW )=671.848 E(ELEC)=-21368.086 | | E(HARM)=0.000 E(CDIH)=16.878 E(NCS )=0.000 E(NOE )=71.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7328.897 E(kin)=6175.261 temperature=350.658 | | Etotal =-13504.158 grad(E)=28.590 E(BOND)=2082.615 E(ANGL)=1681.994 | | E(DIHE)=2902.249 E(IMPR)=321.168 E(VDW )=700.283 E(ELEC)=-21272.802 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=65.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.756 E(kin)=25.175 temperature=1.430 | | Etotal =45.895 grad(E)=0.125 E(BOND)=41.433 E(ANGL)=26.885 | | E(DIHE)=6.482 E(IMPR)=8.000 E(VDW )=28.064 E(ELEC)=61.615 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=3.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7187.250 E(kin)=6206.960 temperature=352.458 | | Etotal =-13394.211 grad(E)=28.753 E(BOND)=2099.907 E(ANGL)=1697.196 | | E(DIHE)=2898.771 E(IMPR)=325.104 E(VDW )=667.447 E(ELEC)=-21161.139 | | E(HARM)=0.000 E(CDIH)=14.572 E(NCS )=0.000 E(NOE )=63.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.366 E(kin)=47.445 temperature=2.694 | | Etotal =161.790 grad(E)=0.266 E(BOND)=44.919 E(ANGL)=39.165 | | E(DIHE)=7.774 E(IMPR)=19.154 E(VDW )=49.328 E(ELEC)=154.867 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=4.620 | | 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 712769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7516.897 E(kin)=6150.508 temperature=349.253 | | Etotal =-13667.405 grad(E)=28.660 E(BOND)=2071.158 E(ANGL)=1676.487 | | E(DIHE)=2911.226 E(IMPR)=317.735 E(VDW )=775.261 E(ELEC)=-21482.670 | | E(HARM)=0.000 E(CDIH)=9.966 E(NCS )=0.000 E(NOE )=53.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7453.383 E(kin)=6178.394 temperature=350.836 | | Etotal =-13631.778 grad(E)=28.460 E(BOND)=2075.717 E(ANGL)=1664.872 | | E(DIHE)=2897.694 E(IMPR)=309.058 E(VDW )=696.005 E(ELEC)=-21363.533 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=71.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.008 E(kin)=26.486 temperature=1.504 | | Etotal =45.152 grad(E)=0.204 E(BOND)=33.406 E(ANGL)=31.523 | | E(DIHE)=7.626 E(IMPR)=11.356 E(VDW )=33.823 E(ELEC)=61.894 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7275.961 E(kin)=6197.438 temperature=351.917 | | Etotal =-13473.400 grad(E)=28.656 E(BOND)=2091.844 E(ANGL)=1686.421 | | E(DIHE)=2898.412 E(IMPR)=319.755 E(VDW )=676.966 E(ELEC)=-21228.604 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=66.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.977 E(kin)=43.770 temperature=2.485 | | Etotal =175.134 grad(E)=0.283 E(BOND)=42.979 E(ANGL)=39.825 | | E(DIHE)=7.742 E(IMPR)=18.569 E(VDW )=46.741 E(ELEC)=162.386 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=6.075 | | 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 714575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7568.883 E(kin)=6186.719 temperature=351.309 | | Etotal =-13755.601 grad(E)=28.129 E(BOND)=2043.216 E(ANGL)=1617.445 | | E(DIHE)=2874.813 E(IMPR)=325.080 E(VDW )=722.399 E(ELEC)=-21424.138 | | E(HARM)=0.000 E(CDIH)=12.955 E(NCS )=0.000 E(NOE )=72.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7528.660 E(kin)=6169.509 temperature=350.332 | | Etotal =-13698.169 grad(E)=28.393 E(BOND)=2070.238 E(ANGL)=1645.071 | | E(DIHE)=2901.212 E(IMPR)=318.332 E(VDW )=701.695 E(ELEC)=-21410.236 | | E(HARM)=0.000 E(CDIH)=14.996 E(NCS )=0.000 E(NOE )=60.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.898 E(kin)=26.482 temperature=1.504 | | Etotal =31.567 grad(E)=0.153 E(BOND)=33.166 E(ANGL)=26.251 | | E(DIHE)=7.984 E(IMPR)=10.579 E(VDW )=48.463 E(ELEC)=37.975 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=8.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7339.136 E(kin)=6190.456 temperature=351.521 | | Etotal =-13529.592 grad(E)=28.590 E(BOND)=2086.442 E(ANGL)=1676.083 | | E(DIHE)=2899.112 E(IMPR)=319.399 E(VDW )=683.148 E(ELEC)=-21274.012 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=65.092 | | 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 200 steps ----------------------- | E(kin)+E(total)=206.440 E(kin)=41.934 temperature=2.381 | | Etotal =180.903 grad(E)=0.281 E(BOND)=41.808 E(ANGL)=41.017 | | E(DIHE)=7.897 E(IMPR)=16.940 E(VDW )=48.377 E(ELEC)=162.244 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=7.325 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00833 -0.00917 0.01241 ang. mom. [amu A/ps] : -72470.48142-167805.79500 336874.29271 kin. ener. [Kcal/mol] : 0.10854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-7859.335 E(kin)=5749.840 temperature=326.501 | | Etotal =-13609.175 grad(E)=28.177 E(BOND)=2010.630 E(ANGL)=1666.426 | | E(DIHE)=2874.813 E(IMPR)=455.112 E(VDW )=722.399 E(ELEC)=-21424.138 | | E(HARM)=0.000 E(CDIH)=12.955 E(NCS )=0.000 E(NOE )=72.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8317.289 E(kin)=5741.193 temperature=326.010 | | Etotal =-14058.481 grad(E)=27.657 E(BOND)=2034.255 E(ANGL)=1548.395 | | E(DIHE)=2893.701 E(IMPR)=305.394 E(VDW )=714.670 E(ELEC)=-21624.218 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=63.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8160.051 E(kin)=5778.970 temperature=328.155 | | Etotal =-13939.022 grad(E)=28.000 E(BOND)=2016.300 E(ANGL)=1603.141 | | E(DIHE)=2887.754 E(IMPR)=327.101 E(VDW )=667.804 E(ELEC)=-21514.968 | | E(HARM)=0.000 E(CDIH)=14.519 E(NCS )=0.000 E(NOE )=59.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.847 E(kin)=53.708 temperature=3.050 | | Etotal =140.989 grad(E)=0.259 E(BOND)=25.780 E(ANGL)=35.070 | | E(DIHE)=7.439 E(IMPR)=26.957 E(VDW )=29.868 E(ELEC)=61.005 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=5.116 | | 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 717923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8465.744 E(kin)=5781.615 temperature=328.305 | | Etotal =-14247.359 grad(E)=27.669 E(BOND)=1969.873 E(ANGL)=1580.281 | | E(DIHE)=2890.457 E(IMPR)=302.941 E(VDW )=782.922 E(ELEC)=-21855.561 | | E(HARM)=0.000 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=69.708 | | 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)=-8385.111 E(kin)=5744.031 temperature=326.171 | | Etotal =-14129.141 grad(E)=27.736 E(BOND)=1997.749 E(ANGL)=1549.669 | | E(DIHE)=2883.932 E(IMPR)=308.673 E(VDW )=733.055 E(ELEC)=-21685.255 | | E(HARM)=0.000 E(CDIH)=12.341 E(NCS )=0.000 E(NOE )=70.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.336 E(kin)=29.911 temperature=1.698 | | Etotal =48.830 grad(E)=0.245 E(BOND)=26.438 E(ANGL)=22.570 | | E(DIHE)=10.021 E(IMPR)=14.750 E(VDW )=26.463 E(ELEC)=82.042 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8272.581 E(kin)=5761.501 temperature=327.163 | | Etotal =-14034.081 grad(E)=27.868 E(BOND)=2007.025 E(ANGL)=1576.405 | | E(DIHE)=2885.843 E(IMPR)=317.887 E(VDW )=700.430 E(ELEC)=-21600.112 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=65.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.326 E(kin)=46.849 temperature=2.660 | | Etotal =142.012 grad(E)=0.284 E(BOND)=27.709 E(ANGL)=39.806 | | E(DIHE)=9.029 E(IMPR)=23.602 E(VDW )=43.135 E(ELEC)=111.695 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=8.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8506.746 E(kin)=5712.151 temperature=324.361 | | Etotal =-14218.897 grad(E)=27.885 E(BOND)=2022.517 E(ANGL)=1533.842 | | E(DIHE)=2900.099 E(IMPR)=292.633 E(VDW )=884.538 E(ELEC)=-21928.187 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=65.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8527.806 E(kin)=5727.512 temperature=325.233 | | Etotal =-14255.318 grad(E)=27.550 E(BOND)=1989.233 E(ANGL)=1554.476 | | E(DIHE)=2903.558 E(IMPR)=302.381 E(VDW )=836.528 E(ELEC)=-21923.944 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=70.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.760 E(kin)=34.420 temperature=1.955 | | Etotal =35.675 grad(E)=0.184 E(BOND)=25.602 E(ANGL)=24.426 | | E(DIHE)=7.412 E(IMPR)=9.498 E(VDW )=21.082 E(ELEC)=23.571 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8357.656 E(kin)=5750.171 temperature=326.520 | | Etotal =-14107.827 grad(E)=27.762 E(BOND)=2001.094 E(ANGL)=1569.095 | | E(DIHE)=2891.748 E(IMPR)=312.718 E(VDW )=745.796 E(ELEC)=-21708.056 | | E(HARM)=0.000 E(CDIH)=12.776 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 150 steps ----------------------- | E(kin)+E(total)=180.131 E(kin)=45.988 temperature=2.611 | | Etotal =157.309 grad(E)=0.296 E(BOND)=28.297 E(ANGL)=36.906 | | E(DIHE)=11.933 E(IMPR)=21.327 E(VDW )=74.194 E(ELEC)=178.343 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=8.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8610.442 E(kin)=5763.901 temperature=327.299 | | Etotal =-14374.343 grad(E)=27.528 E(BOND)=1956.388 E(ANGL)=1530.074 | | E(DIHE)=2903.041 E(IMPR)=283.891 E(VDW )=784.016 E(ELEC)=-21908.304 | | E(HARM)=0.000 E(CDIH)=12.432 E(NCS )=0.000 E(NOE )=64.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8543.297 E(kin)=5737.310 temperature=325.789 | | Etotal =-14280.607 grad(E)=27.508 E(BOND)=1989.846 E(ANGL)=1553.177 | | E(DIHE)=2898.904 E(IMPR)=293.581 E(VDW )=844.268 E(ELEC)=-21939.093 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=67.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.404 E(kin)=32.753 temperature=1.860 | | Etotal =47.094 grad(E)=0.235 E(BOND)=29.064 E(ANGL)=18.754 | | E(DIHE)=5.178 E(IMPR)=10.076 E(VDW )=58.124 E(ELEC)=52.909 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8404.066 E(kin)=5746.956 temperature=326.337 | | Etotal =-14151.022 grad(E)=27.699 E(BOND)=1998.282 E(ANGL)=1565.116 | | E(DIHE)=2893.537 E(IMPR)=307.934 E(VDW )=770.414 E(ELEC)=-21765.815 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=67.235 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.915 E(kin)=43.421 temperature=2.466 | | Etotal =157.199 grad(E)=0.303 E(BOND)=28.904 E(ANGL)=34.014 | | E(DIHE)=11.095 E(IMPR)=20.861 E(VDW )=82.409 E(ELEC)=185.911 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=7.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.01112 -0.02118 0.00195 ang. mom. [amu A/ps] : 175413.38435 48705.17569 161998.19973 kin. ener. [Kcal/mol] : 0.20333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-8985.538 E(kin)=5262.123 temperature=298.806 | | Etotal =-14247.660 grad(E)=27.664 E(BOND)=1923.840 E(ANGL)=1577.636 | | E(DIHE)=2903.041 E(IMPR)=395.561 E(VDW )=784.016 E(ELEC)=-21908.304 | | E(HARM)=0.000 E(CDIH)=12.432 E(NCS )=0.000 E(NOE )=64.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9391.707 E(kin)=5344.209 temperature=303.467 | | Etotal =-14735.916 grad(E)=26.881 E(BOND)=1935.960 E(ANGL)=1438.891 | | E(DIHE)=2890.705 E(IMPR)=310.085 E(VDW )=840.601 E(ELEC)=-22225.763 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=62.763 | | 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)=-9192.263 E(kin)=5334.681 temperature=302.926 | | Etotal =-14526.943 grad(E)=27.096 E(BOND)=1931.339 E(ANGL)=1504.316 | | E(DIHE)=2900.548 E(IMPR)=302.732 E(VDW )=809.452 E(ELEC)=-22049.401 | | E(HARM)=0.000 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=61.997 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.394 E(kin)=29.178 temperature=1.657 | | Etotal =121.964 grad(E)=0.208 E(BOND)=35.420 E(ANGL)=28.812 | | E(DIHE)=7.720 E(IMPR)=20.168 E(VDW )=26.578 E(ELEC)=96.288 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=3.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9539.050 E(kin)=5268.130 temperature=299.147 | | Etotal =-14807.180 grad(E)=26.817 E(BOND)=1906.857 E(ANGL)=1454.342 | | E(DIHE)=2882.974 E(IMPR)=303.402 E(VDW )=858.647 E(ELEC)=-22303.822 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=77.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9509.083 E(kin)=5299.152 temperature=300.909 | | Etotal =-14808.235 grad(E)=26.745 E(BOND)=1905.153 E(ANGL)=1455.648 | | E(DIHE)=2900.890 E(IMPR)=296.378 E(VDW )=875.553 E(ELEC)=-22318.551 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=64.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.281 E(kin)=30.655 temperature=1.741 | | Etotal =36.252 grad(E)=0.150 E(BOND)=24.713 E(ANGL)=17.552 | | E(DIHE)=7.068 E(IMPR)=11.700 E(VDW )=22.464 E(ELEC)=36.647 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9350.673 E(kin)=5316.916 temperature=301.918 | | Etotal =-14667.589 grad(E)=26.920 E(BOND)=1918.246 E(ANGL)=1479.982 | | E(DIHE)=2900.719 E(IMPR)=299.555 E(VDW )=842.502 E(ELEC)=-22183.976 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=63.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.304 E(kin)=34.801 temperature=1.976 | | Etotal =166.961 grad(E)=0.252 E(BOND)=33.228 E(ANGL)=34.077 | | E(DIHE)=7.403 E(IMPR)=16.790 E(VDW )=41.205 E(ELEC)=153.028 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9615.433 E(kin)=5335.553 temperature=302.976 | | Etotal =-14950.986 grad(E)=26.435 E(BOND)=1916.227 E(ANGL)=1428.355 | | E(DIHE)=2877.378 E(IMPR)=273.865 E(VDW )=889.962 E(ELEC)=-22410.664 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=63.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9568.094 E(kin)=5294.179 temperature=300.626 | | Etotal =-14862.273 grad(E)=26.629 E(BOND)=1901.028 E(ANGL)=1455.592 | | E(DIHE)=2879.729 E(IMPR)=292.962 E(VDW )=853.805 E(ELEC)=-22320.643 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=64.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.517 E(kin)=22.312 temperature=1.267 | | Etotal =39.558 grad(E)=0.132 E(BOND)=17.658 E(ANGL)=14.140 | | E(DIHE)=4.059 E(IMPR)=18.424 E(VDW )=15.469 E(ELEC)=28.616 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9423.147 E(kin)=5309.337 temperature=301.487 | | Etotal =-14732.484 grad(E)=26.823 E(BOND)=1912.507 E(ANGL)=1471.852 | | E(DIHE)=2893.722 E(IMPR)=297.357 E(VDW )=846.270 E(ELEC)=-22229.532 | | E(HARM)=0.000 E(CDIH)=11.555 E(NCS )=0.000 E(NOE )=63.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.527 E(kin)=32.988 temperature=1.873 | | Etotal =165.916 grad(E)=0.259 E(BOND)=30.097 E(ANGL)=31.193 | | E(DIHE)=11.829 E(IMPR)=17.628 E(VDW )=35.214 E(ELEC)=141.546 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9678.883 E(kin)=5350.658 temperature=303.834 | | Etotal =-15029.541 grad(E)=26.230 E(BOND)=1901.896 E(ANGL)=1417.769 | | E(DIHE)=2877.995 E(IMPR)=291.156 E(VDW )=950.333 E(ELEC)=-22542.346 | | E(HARM)=0.000 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=64.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9647.169 E(kin)=5291.079 temperature=300.450 | | Etotal =-14938.248 grad(E)=26.525 E(BOND)=1891.989 E(ANGL)=1446.758 | | E(DIHE)=2876.697 E(IMPR)=283.482 E(VDW )=934.023 E(ELEC)=-22446.627 | | E(HARM)=0.000 E(CDIH)=10.485 E(NCS )=0.000 E(NOE )=64.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.333 E(kin)=27.791 temperature=1.578 | | Etotal =31.394 grad(E)=0.145 E(BOND)=22.337 E(ANGL)=20.441 | | E(DIHE)=5.118 E(IMPR)=10.708 E(VDW )=18.129 E(ELEC)=32.750 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=2.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9479.152 E(kin)=5304.772 temperature=301.228 | | Etotal =-14783.925 grad(E)=26.749 E(BOND)=1907.377 E(ANGL)=1465.579 | | E(DIHE)=2889.466 E(IMPR)=293.889 E(VDW )=868.208 E(ELEC)=-22283.806 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=64.075 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.829 E(kin)=32.738 temperature=1.859 | | Etotal =169.797 grad(E)=0.269 E(BOND)=29.716 E(ANGL)=30.859 | | E(DIHE)=12.878 E(IMPR)=17.258 E(VDW )=49.559 E(ELEC)=155.343 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00101 0.02300 0.01294 ang. mom. [amu A/ps] : -38940.53442-189460.88087 73687.73396 kin. ener. [Kcal/mol] : 0.24619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-10136.200 E(kin)=4787.641 temperature=271.863 | | Etotal =-14923.841 grad(E)=26.430 E(BOND)=1871.773 E(ANGL)=1460.364 | | E(DIHE)=2877.995 E(IMPR)=384.384 E(VDW )=950.333 E(ELEC)=-22542.346 | | E(HARM)=0.000 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=64.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10529.388 E(kin)=4886.861 temperature=277.497 | | Etotal =-15416.248 grad(E)=25.456 E(BOND)=1805.219 E(ANGL)=1363.162 | | E(DIHE)=2889.463 E(IMPR)=270.547 E(VDW )=968.890 E(ELEC)=-22797.474 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=73.403 | | 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)=-10344.759 E(kin)=4892.506 temperature=277.818 | | Etotal =-15237.265 grad(E)=25.849 E(BOND)=1825.662 E(ANGL)=1390.732 | | E(DIHE)=2886.424 E(IMPR)=280.323 E(VDW )=935.258 E(ELEC)=-22633.757 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=67.654 | | 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)=133.185 E(kin)=33.604 temperature=1.908 | | Etotal =129.590 grad(E)=0.278 E(BOND)=33.154 E(ANGL)=40.346 | | E(DIHE)=7.925 E(IMPR)=22.037 E(VDW )=28.795 E(ELEC)=77.703 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=3.776 | | 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 729213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10613.189 E(kin)=4898.887 temperature=278.180 | | Etotal =-15512.076 grad(E)=25.340 E(BOND)=1808.045 E(ANGL)=1319.386 | | E(DIHE)=2891.991 E(IMPR)=276.979 E(VDW )=1013.986 E(ELEC)=-22897.758 | | E(HARM)=0.000 E(CDIH)=12.700 E(NCS )=0.000 E(NOE )=62.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10603.158 E(kin)=4853.496 temperature=275.603 | | Etotal =-15456.654 grad(E)=25.505 E(BOND)=1803.593 E(ANGL)=1346.251 | | E(DIHE)=2905.051 E(IMPR)=278.442 E(VDW )=964.151 E(ELEC)=-22829.257 | | E(HARM)=0.000 E(CDIH)=10.604 E(NCS )=0.000 E(NOE )=64.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.485 E(kin)=26.570 temperature=1.509 | | Etotal =27.826 grad(E)=0.124 E(BOND)=34.295 E(ANGL)=22.189 | | E(DIHE)=9.521 E(IMPR)=9.130 E(VDW )=19.071 E(ELEC)=26.364 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10473.959 E(kin)=4873.001 temperature=276.710 | | Etotal =-15346.959 grad(E)=25.677 E(BOND)=1814.628 E(ANGL)=1368.492 | | E(DIHE)=2895.737 E(IMPR)=279.383 E(VDW )=949.705 E(ELEC)=-22731.507 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=66.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.057 E(kin)=36.028 temperature=2.046 | | Etotal =144.280 grad(E)=0.275 E(BOND)=35.489 E(ANGL)=39.430 | | E(DIHE)=12.785 E(IMPR)=16.893 E(VDW )=28.375 E(ELEC)=113.673 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=5.070 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10689.516 E(kin)=4828.974 temperature=274.210 | | Etotal =-15518.490 grad(E)=25.562 E(BOND)=1852.810 E(ANGL)=1323.777 | | E(DIHE)=2896.659 E(IMPR)=277.794 E(VDW )=1042.105 E(ELEC)=-22981.407 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=60.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10674.386 E(kin)=4851.288 temperature=275.477 | | Etotal =-15525.674 grad(E)=25.476 E(BOND)=1801.047 E(ANGL)=1343.643 | | E(DIHE)=2895.760 E(IMPR)=267.760 E(VDW )=1021.128 E(ELEC)=-22931.712 | | E(HARM)=0.000 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=66.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.068 E(kin)=30.072 temperature=1.708 | | Etotal =37.101 grad(E)=0.124 E(BOND)=34.337 E(ANGL)=25.555 | | E(DIHE)=6.470 E(IMPR)=11.144 E(VDW )=19.606 E(ELEC)=21.617 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10540.768 E(kin)=4865.763 temperature=276.299 | | Etotal =-15406.531 grad(E)=25.610 E(BOND)=1810.101 E(ANGL)=1360.209 | | E(DIHE)=2895.745 E(IMPR)=275.509 E(VDW )=973.513 E(ELEC)=-22798.242 | | E(HARM)=0.000 E(CDIH)=10.564 E(NCS )=0.000 E(NOE )=66.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.916 E(kin)=35.659 temperature=2.025 | | Etotal =146.404 grad(E)=0.254 E(BOND)=35.688 E(ANGL)=37.301 | | E(DIHE)=11.087 E(IMPR)=16.176 E(VDW )=42.409 E(ELEC)=132.956 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10795.005 E(kin)=4887.187 temperature=277.516 | | Etotal =-15682.192 grad(E)=25.350 E(BOND)=1794.327 E(ANGL)=1321.223 | | E(DIHE)=2910.569 E(IMPR)=245.195 E(VDW )=1090.748 E(ELEC)=-23119.538 | | E(HARM)=0.000 E(CDIH)=11.613 E(NCS )=0.000 E(NOE )=63.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10757.930 E(kin)=4856.934 temperature=275.798 | | Etotal =-15614.864 grad(E)=25.371 E(BOND)=1794.863 E(ANGL)=1329.187 | | E(DIHE)=2896.862 E(IMPR)=266.956 E(VDW )=1050.907 E(ELEC)=-23029.708 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=66.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.395 E(kin)=33.029 temperature=1.876 | | Etotal =55.254 grad(E)=0.159 E(BOND)=34.721 E(ANGL)=24.435 | | E(DIHE)=6.582 E(IMPR)=15.681 E(VDW )=15.414 E(ELEC)=48.385 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10595.058 E(kin)=4863.556 temperature=276.174 | | Etotal =-15458.614 grad(E)=25.550 E(BOND)=1806.291 E(ANGL)=1352.453 | | E(DIHE)=2896.024 E(IMPR)=273.370 E(VDW )=992.861 E(ELEC)=-22856.109 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=66.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.416 E(kin)=35.228 temperature=2.000 | | Etotal =158.041 grad(E)=0.256 E(BOND)=36.058 E(ANGL)=37.057 | | E(DIHE)=10.162 E(IMPR)=16.475 E(VDW )=50.313 E(ELEC)=154.560 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=4.268 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00153 -0.00448 0.01561 ang. mom. [amu A/ps] : -53464.45797 124980.38449-406096.36379 kin. ener. [Kcal/mol] : 0.09398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-11236.678 E(kin)=4349.415 temperature=246.979 | | Etotal =-15586.093 grad(E)=25.637 E(BOND)=1767.944 E(ANGL)=1365.763 | | E(DIHE)=2910.569 E(IMPR)=323.138 E(VDW )=1090.748 E(ELEC)=-23119.538 | | E(HARM)=0.000 E(CDIH)=11.613 E(NCS )=0.000 E(NOE )=63.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11673.792 E(kin)=4367.700 temperature=248.017 | | Etotal =-16041.492 grad(E)=24.650 E(BOND)=1710.785 E(ANGL)=1247.639 | | E(DIHE)=2905.850 E(IMPR)=253.671 E(VDW )=1122.618 E(ELEC)=-23357.047 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=62.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11494.532 E(kin)=4455.626 temperature=253.010 | | Etotal =-15950.158 grad(E)=24.725 E(BOND)=1724.852 E(ANGL)=1249.179 | | E(DIHE)=2903.480 E(IMPR)=260.127 E(VDW )=1078.268 E(ELEC)=-23239.189 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=64.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.230 E(kin)=35.326 temperature=2.006 | | Etotal =134.830 grad(E)=0.236 E(BOND)=31.946 E(ANGL)=34.623 | | E(DIHE)=6.223 E(IMPR)=16.950 E(VDW )=20.219 E(ELEC)=80.103 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=5.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11758.131 E(kin)=4400.515 temperature=249.880 | | Etotal =-16158.646 grad(E)=24.573 E(BOND)=1710.422 E(ANGL)=1214.627 | | E(DIHE)=2891.190 E(IMPR)=253.235 E(VDW )=1112.497 E(ELEC)=-23410.055 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=63.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11728.948 E(kin)=4413.943 temperature=250.643 | | Etotal =-16142.890 grad(E)=24.444 E(BOND)=1691.761 E(ANGL)=1208.966 | | E(DIHE)=2897.971 E(IMPR)=250.963 E(VDW )=1098.884 E(ELEC)=-23367.815 | | E(HARM)=0.000 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=66.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.298 E(kin)=26.701 temperature=1.516 | | Etotal =42.140 grad(E)=0.181 E(BOND)=32.016 E(ANGL)=26.383 | | E(DIHE)=7.126 E(IMPR)=6.670 E(VDW )=16.031 E(ELEC)=30.322 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=4.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11611.740 E(kin)=4434.784 temperature=251.826 | | Etotal =-16046.524 grad(E)=24.585 E(BOND)=1708.306 E(ANGL)=1229.072 | | E(DIHE)=2900.726 E(IMPR)=255.545 E(VDW )=1088.576 E(ELEC)=-23303.502 | | E(HARM)=0.000 E(CDIH)=9.268 E(NCS )=0.000 E(NOE )=65.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.606 E(kin)=37.614 temperature=2.136 | | Etotal =138.794 grad(E)=0.253 E(BOND)=36.008 E(ANGL)=36.766 | | E(DIHE)=7.235 E(IMPR)=13.671 E(VDW )=20.956 E(ELEC)=88.341 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=5.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11816.161 E(kin)=4380.541 temperature=248.746 | | Etotal =-16196.702 grad(E)=24.348 E(BOND)=1700.355 E(ANGL)=1212.810 | | E(DIHE)=2869.831 E(IMPR)=241.696 E(VDW )=1121.788 E(ELEC)=-23421.136 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=67.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11820.913 E(kin)=4409.048 temperature=250.365 | | Etotal =-16229.961 grad(E)=24.356 E(BOND)=1681.480 E(ANGL)=1210.040 | | E(DIHE)=2886.730 E(IMPR)=249.809 E(VDW )=1120.595 E(ELEC)=-23451.592 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=63.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.847 E(kin)=22.328 temperature=1.268 | | Etotal =27.326 grad(E)=0.163 E(BOND)=19.937 E(ANGL)=14.221 | | E(DIHE)=12.926 E(IMPR)=8.813 E(VDW )=13.322 E(ELEC)=34.758 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=6.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11681.464 E(kin)=4426.206 temperature=251.339 | | Etotal =-16107.670 grad(E)=24.508 E(BOND)=1699.364 E(ANGL)=1222.728 | | E(DIHE)=2896.061 E(IMPR)=253.633 E(VDW )=1099.249 E(ELEC)=-23352.865 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=64.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.857 E(kin)=35.448 temperature=2.013 | | Etotal =143.419 grad(E)=0.251 E(BOND)=34.012 E(ANGL)=32.389 | | E(DIHE)=11.581 E(IMPR)=12.562 E(VDW )=24.078 E(ELEC)=102.367 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=5.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11801.733 E(kin)=4412.185 temperature=250.543 | | Etotal =-16213.917 grad(E)=24.253 E(BOND)=1692.097 E(ANGL)=1221.730 | | E(DIHE)=2891.042 E(IMPR)=246.641 E(VDW )=1177.075 E(ELEC)=-23513.943 | | E(HARM)=0.000 E(CDIH)=11.049 E(NCS )=0.000 E(NOE )=60.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11828.327 E(kin)=4401.402 temperature=249.931 | | Etotal =-16229.729 grad(E)=24.324 E(BOND)=1689.916 E(ANGL)=1207.691 | | E(DIHE)=2886.178 E(IMPR)=248.118 E(VDW )=1175.629 E(ELEC)=-23511.495 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=65.002 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.401 E(kin)=21.629 temperature=1.228 | | Etotal =27.292 grad(E)=0.091 E(BOND)=23.912 E(ANGL)=21.137 | | E(DIHE)=5.748 E(IMPR)=8.590 E(VDW )=24.345 E(ELEC)=59.807 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11718.180 E(kin)=4420.005 temperature=250.987 | | Etotal =-16138.185 grad(E)=24.462 E(BOND)=1697.002 E(ANGL)=1218.969 | | E(DIHE)=2893.590 E(IMPR)=252.254 E(VDW )=1118.344 E(ELEC)=-23392.523 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=64.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.563 E(kin)=34.275 temperature=1.946 | | Etotal =135.670 grad(E)=0.236 E(BOND)=32.051 E(ANGL)=30.674 | | E(DIHE)=11.276 E(IMPR)=11.937 E(VDW )=40.950 E(ELEC)=116.067 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.02273 0.00741 -0.00730 ang. mom. [amu A/ps] : 26305.00463 7864.08000-120147.62690 kin. ener. [Kcal/mol] : 0.22060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-12079.437 E(kin)=4041.678 temperature=229.504 | | Etotal =-16121.115 grad(E)=24.739 E(BOND)=1668.164 E(ANGL)=1262.701 | | E(DIHE)=2891.042 E(IMPR)=322.406 E(VDW )=1177.075 E(ELEC)=-23513.943 | | E(HARM)=0.000 E(CDIH)=11.049 E(NCS )=0.000 E(NOE )=60.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12645.149 E(kin)=4005.494 temperature=227.449 | | Etotal =-16650.643 grad(E)=23.608 E(BOND)=1630.152 E(ANGL)=1116.763 | | E(DIHE)=2869.465 E(IMPR)=246.945 E(VDW )=1158.404 E(ELEC)=-23752.908 | | E(HARM)=0.000 E(CDIH)=12.510 E(NCS )=0.000 E(NOE )=68.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12422.140 E(kin)=4031.056 temperature=228.901 | | Etotal =-16453.196 grad(E)=23.914 E(BOND)=1628.400 E(ANGL)=1162.346 | | E(DIHE)=2881.219 E(IMPR)=255.206 E(VDW )=1135.055 E(ELEC)=-23589.086 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=63.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.963 E(kin)=32.959 temperature=1.872 | | Etotal =148.355 grad(E)=0.331 E(BOND)=33.543 E(ANGL)=36.825 | | E(DIHE)=7.565 E(IMPR)=15.984 E(VDW )=26.366 E(ELEC)=85.406 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=2.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12812.502 E(kin)=3939.325 temperature=223.692 | | Etotal =-16751.827 grad(E)=23.468 E(BOND)=1621.125 E(ANGL)=1121.289 | | E(DIHE)=2884.988 E(IMPR)=239.119 E(VDW )=1191.579 E(ELEC)=-23880.551 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=62.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12763.082 E(kin)=3981.040 temperature=226.061 | | Etotal =-16744.121 grad(E)=23.416 E(BOND)=1594.502 E(ANGL)=1122.383 | | E(DIHE)=2882.441 E(IMPR)=239.273 E(VDW )=1200.783 E(ELEC)=-23859.984 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=67.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.355 E(kin)=24.548 temperature=1.394 | | Etotal =46.897 grad(E)=0.154 E(BOND)=26.649 E(ANGL)=15.505 | | E(DIHE)=8.238 E(IMPR)=11.463 E(VDW )=34.427 E(ELEC)=69.575 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12592.611 E(kin)=4006.048 temperature=227.481 | | Etotal =-16598.659 grad(E)=23.665 E(BOND)=1611.451 E(ANGL)=1142.364 | | E(DIHE)=2881.830 E(IMPR)=247.239 E(VDW )=1167.919 E(ELEC)=-23724.535 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=65.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.088 E(kin)=38.339 temperature=2.177 | | Etotal =182.383 grad(E)=0.359 E(BOND)=34.712 E(ANGL)=34.605 | | E(DIHE)=7.932 E(IMPR)=16.028 E(VDW )=44.947 E(ELEC)=156.249 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=5.396 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12806.271 E(kin)=3935.689 temperature=223.486 | | Etotal =-16741.959 grad(E)=23.463 E(BOND)=1618.021 E(ANGL)=1090.973 | | E(DIHE)=2891.713 E(IMPR)=248.654 E(VDW )=1175.147 E(ELEC)=-23846.350 | | E(HARM)=0.000 E(CDIH)=8.259 E(NCS )=0.000 E(NOE )=71.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12801.333 E(kin)=3961.871 temperature=224.972 | | Etotal =-16763.204 grad(E)=23.354 E(BOND)=1585.185 E(ANGL)=1117.155 | | E(DIHE)=2882.269 E(IMPR)=240.842 E(VDW )=1186.346 E(ELEC)=-23853.430 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=70.252 | | 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)=17.906 E(kin)=24.317 temperature=1.381 | | Etotal =27.570 grad(E)=0.094 E(BOND)=23.922 E(ANGL)=19.043 | | E(DIHE)=6.990 E(IMPR)=8.121 E(VDW )=16.657 E(ELEC)=23.636 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=3.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12662.185 E(kin)=3991.322 temperature=226.645 | | Etotal =-16653.507 grad(E)=23.561 E(BOND)=1602.696 E(ANGL)=1133.961 | | E(DIHE)=2881.976 E(IMPR)=245.107 E(VDW )=1174.061 E(ELEC)=-23767.500 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=67.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.438 E(kin)=40.134 temperature=2.279 | | Etotal =168.659 grad(E)=0.332 E(BOND)=33.872 E(ANGL)=32.565 | | E(DIHE)=7.634 E(IMPR)=14.225 E(VDW )=38.920 E(ELEC)=141.965 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12866.483 E(kin)=3948.681 temperature=224.223 | | Etotal =-16815.164 grad(E)=22.936 E(BOND)=1578.033 E(ANGL)=1118.723 | | E(DIHE)=2901.148 E(IMPR)=234.428 E(VDW )=1215.800 E(ELEC)=-23940.547 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=65.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12839.505 E(kin)=3968.946 temperature=225.374 | | Etotal =-16808.451 grad(E)=23.264 E(BOND)=1595.438 E(ANGL)=1110.004 | | E(DIHE)=2897.530 E(IMPR)=232.527 E(VDW )=1209.665 E(ELEC)=-23930.933 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=67.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.632 E(kin)=23.354 temperature=1.326 | | Etotal =33.721 grad(E)=0.137 E(BOND)=23.489 E(ANGL)=13.919 | | E(DIHE)=4.661 E(IMPR)=8.436 E(VDW )=16.059 E(ELEC)=46.012 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12706.515 E(kin)=3985.728 temperature=226.327 | | Etotal =-16692.243 grad(E)=23.487 E(BOND)=1600.881 E(ANGL)=1127.972 | | E(DIHE)=2885.865 E(IMPR)=241.962 E(VDW )=1182.962 E(ELEC)=-23808.358 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=67.256 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.557 E(kin)=37.925 temperature=2.154 | | Etotal =161.617 grad(E)=0.323 E(BOND)=31.754 E(ANGL)=30.845 | | E(DIHE)=9.721 E(IMPR)=14.115 E(VDW )=37.924 E(ELEC)=143.711 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=5.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00323 -0.00563 -0.02033 ang. mom. [amu A/ps] : 17639.75173 88980.73065 181844.04968 kin. ener. [Kcal/mol] : 0.16072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-13292.258 E(kin)=3487.776 temperature=198.051 | | Etotal =-16780.034 grad(E)=23.059 E(BOND)=1556.201 E(ANGL)=1156.732 | | E(DIHE)=2901.148 E(IMPR)=253.380 E(VDW )=1215.800 E(ELEC)=-23940.547 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=65.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13771.935 E(kin)=3559.759 temperature=202.139 | | Etotal =-17331.694 grad(E)=22.249 E(BOND)=1538.990 E(ANGL)=1006.661 | | E(DIHE)=2886.416 E(IMPR)=210.634 E(VDW )=1234.026 E(ELEC)=-24280.959 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=65.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13545.786 E(kin)=3582.320 temperature=203.420 | | Etotal =-17128.107 grad(E)=22.700 E(BOND)=1522.809 E(ANGL)=1059.464 | | E(DIHE)=2891.027 E(IMPR)=220.341 E(VDW )=1212.116 E(ELEC)=-24109.307 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=67.080 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.785 E(kin)=27.110 temperature=1.539 | | Etotal =150.435 grad(E)=0.269 E(BOND)=34.202 E(ANGL)=31.792 | | E(DIHE)=11.155 E(IMPR)=10.064 E(VDW )=18.132 E(ELEC)=100.616 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=3.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13813.556 E(kin)=3523.626 temperature=200.087 | | Etotal =-17337.183 grad(E)=22.297 E(BOND)=1522.666 E(ANGL)=1038.551 | | E(DIHE)=2875.456 E(IMPR)=215.804 E(VDW )=1333.747 E(ELEC)=-24383.040 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=54.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13818.088 E(kin)=3526.659 temperature=200.259 | | Etotal =-17344.748 grad(E)=22.265 E(BOND)=1490.801 E(ANGL)=1022.180 | | E(DIHE)=2875.458 E(IMPR)=215.925 E(VDW )=1308.123 E(ELEC)=-24328.186 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=62.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.480 E(kin)=25.680 temperature=1.458 | | Etotal =27.090 grad(E)=0.142 E(BOND)=26.951 E(ANGL)=17.202 | | E(DIHE)=6.649 E(IMPR)=6.244 E(VDW )=35.243 E(ELEC)=35.969 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13681.937 E(kin)=3554.490 temperature=201.839 | | Etotal =-17236.427 grad(E)=22.482 E(BOND)=1506.805 E(ANGL)=1040.822 | | E(DIHE)=2883.242 E(IMPR)=218.133 E(VDW )=1260.119 E(ELEC)=-24218.746 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=65.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.621 E(kin)=38.363 temperature=2.178 | | Etotal =153.021 grad(E)=0.306 E(BOND)=34.701 E(ANGL)=31.636 | | E(DIHE)=12.038 E(IMPR)=8.661 E(VDW )=55.586 E(ELEC)=132.988 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13910.335 E(kin)=3517.816 temperature=199.757 | | Etotal =-17428.151 grad(E)=22.275 E(BOND)=1521.088 E(ANGL)=1037.243 | | E(DIHE)=2875.137 E(IMPR)=206.408 E(VDW )=1264.011 E(ELEC)=-24405.844 | | E(HARM)=0.000 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=64.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13856.626 E(kin)=3533.795 temperature=200.664 | | Etotal =-17390.421 grad(E)=22.231 E(BOND)=1490.236 E(ANGL)=1013.479 | | E(DIHE)=2880.894 E(IMPR)=214.693 E(VDW )=1315.829 E(ELEC)=-24376.911 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=62.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.209 E(kin)=16.044 temperature=0.911 | | Etotal =40.186 grad(E)=0.114 E(BOND)=30.921 E(ANGL)=15.400 | | E(DIHE)=5.305 E(IMPR)=6.623 E(VDW )=27.289 E(ELEC)=34.916 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13740.167 E(kin)=3547.591 temperature=201.448 | | Etotal =-17287.759 grad(E)=22.399 E(BOND)=1501.282 E(ANGL)=1031.708 | | E(DIHE)=2882.460 E(IMPR)=216.986 E(VDW )=1278.689 E(ELEC)=-24271.468 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=64.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.377 E(kin)=34.090 temperature=1.936 | | Etotal =146.351 grad(E)=0.285 E(BOND)=34.387 E(ANGL)=30.206 | | E(DIHE)=10.355 E(IMPR)=8.201 E(VDW )=54.752 E(ELEC)=133.251 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13898.295 E(kin)=3482.662 temperature=197.761 | | Etotal =-17380.957 grad(E)=22.511 E(BOND)=1474.141 E(ANGL)=1027.082 | | E(DIHE)=2881.299 E(IMPR)=228.155 E(VDW )=1305.811 E(ELEC)=-24370.550 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=63.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13927.027 E(kin)=3520.254 temperature=199.895 | | Etotal =-17447.281 grad(E)=22.147 E(BOND)=1482.866 E(ANGL)=1009.528 | | E(DIHE)=2879.684 E(IMPR)=213.672 E(VDW )=1295.813 E(ELEC)=-24397.001 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=60.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.097 E(kin)=21.098 temperature=1.198 | | Etotal =23.549 grad(E)=0.124 E(BOND)=26.891 E(ANGL)=11.051 | | E(DIHE)=5.053 E(IMPR)=11.361 E(VDW )=17.669 E(ELEC)=32.819 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13786.882 E(kin)=3540.757 temperature=201.060 | | Etotal =-17327.639 grad(E)=22.336 E(BOND)=1496.678 E(ANGL)=1026.163 | | E(DIHE)=2881.766 E(IMPR)=216.158 E(VDW )=1282.970 E(ELEC)=-24302.851 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=63.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.083 E(kin)=33.511 temperature=1.903 | | Etotal =144.824 grad(E)=0.277 E(BOND)=33.634 E(ANGL)=28.409 | | E(DIHE)=9.394 E(IMPR)=9.207 E(VDW )=48.799 E(ELEC)=128.612 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00538 -0.01175 0.00961 ang. mom. [amu A/ps] : 159992.90706 29197.19278 7552.01028 kin. ener. [Kcal/mol] : 0.09160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-14327.644 E(kin)=3028.470 temperature=171.970 | | Etotal =-17356.114 grad(E)=22.602 E(BOND)=1454.156 E(ANGL)=1061.564 | | E(DIHE)=2881.299 E(IMPR)=238.500 E(VDW )=1305.811 E(ELEC)=-24370.550 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=63.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14794.514 E(kin)=3101.636 temperature=176.124 | | Etotal =-17896.149 grad(E)=21.150 E(BOND)=1412.773 E(ANGL)=931.549 | | E(DIHE)=2873.322 E(IMPR)=200.411 E(VDW )=1313.358 E(ELEC)=-24700.507 | | E(HARM)=0.000 E(CDIH)=13.190 E(NCS )=0.000 E(NOE )=59.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14594.211 E(kin)=3139.707 temperature=178.286 | | Etotal =-17733.917 grad(E)=21.383 E(BOND)=1407.681 E(ANGL)=953.079 | | E(DIHE)=2870.889 E(IMPR)=202.964 E(VDW )=1262.400 E(ELEC)=-24501.742 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=61.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.485 E(kin)=31.036 temperature=1.762 | | Etotal =132.574 grad(E)=0.343 E(BOND)=27.469 E(ANGL)=31.731 | | E(DIHE)=6.244 E(IMPR)=11.885 E(VDW )=21.592 E(ELEC)=87.991 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=2.620 | | 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 750367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14877.747 E(kin)=3113.073 temperature=176.774 | | Etotal =-17990.820 grad(E)=20.769 E(BOND)=1428.085 E(ANGL)=914.636 | | E(DIHE)=2865.427 E(IMPR)=196.732 E(VDW )=1478.530 E(ELEC)=-24940.577 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=62.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14851.997 E(kin)=3091.793 temperature=175.565 | | Etotal =-17943.790 grad(E)=20.943 E(BOND)=1395.056 E(ANGL)=914.836 | | E(DIHE)=2875.556 E(IMPR)=201.790 E(VDW )=1431.487 E(ELEC)=-24833.016 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=61.462 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.524 E(kin)=21.120 temperature=1.199 | | Etotal =24.601 grad(E)=0.176 E(BOND)=24.458 E(ANGL)=16.281 | | E(DIHE)=5.175 E(IMPR)=8.731 E(VDW )=42.264 E(ELEC)=58.303 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14723.104 E(kin)=3115.750 temperature=176.926 | | Etotal =-17838.854 grad(E)=21.163 E(BOND)=1401.368 E(ANGL)=933.957 | | E(DIHE)=2873.222 E(IMPR)=202.377 E(VDW )=1346.943 E(ELEC)=-24667.379 | | E(HARM)=0.000 E(CDIH)=9.286 E(NCS )=0.000 E(NOE )=61.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.614 E(kin)=35.757 temperature=2.030 | | Etotal =141.782 grad(E)=0.351 E(BOND)=26.762 E(ANGL)=31.648 | | E(DIHE)=6.191 E(IMPR)=10.444 E(VDW )=90.960 E(ELEC)=181.677 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=3.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14945.818 E(kin)=3090.390 temperature=175.486 | | Etotal =-18036.208 grad(E)=20.654 E(BOND)=1395.588 E(ANGL)=891.448 | | E(DIHE)=2879.002 E(IMPR)=204.718 E(VDW )=1439.994 E(ELEC)=-24921.024 | | E(HARM)=0.000 E(CDIH)=9.997 E(NCS )=0.000 E(NOE )=64.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14936.363 E(kin)=3089.718 temperature=175.448 | | Etotal =-18026.081 grad(E)=20.834 E(BOND)=1390.949 E(ANGL)=921.846 | | E(DIHE)=2873.111 E(IMPR)=195.429 E(VDW )=1476.517 E(ELEC)=-24954.730 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=62.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.382 E(kin)=18.928 temperature=1.075 | | Etotal =19.097 grad(E)=0.125 E(BOND)=25.151 E(ANGL)=11.509 | | E(DIHE)=4.005 E(IMPR)=8.910 E(VDW )=21.047 E(ELEC)=33.761 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=3.643 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14794.190 E(kin)=3107.073 temperature=176.433 | | Etotal =-17901.263 grad(E)=21.053 E(BOND)=1397.895 E(ANGL)=929.920 | | E(DIHE)=2873.185 E(IMPR)=200.061 E(VDW )=1390.134 E(ELEC)=-24763.162 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=61.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.950 E(kin)=33.502 temperature=1.902 | | Etotal =145.989 grad(E)=0.333 E(BOND)=26.692 E(ANGL)=27.285 | | E(DIHE)=5.559 E(IMPR)=10.484 E(VDW )=96.925 E(ELEC)=201.825 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14916.204 E(kin)=3087.298 temperature=175.310 | | Etotal =-18003.503 grad(E)=20.841 E(BOND)=1393.537 E(ANGL)=923.165 | | E(DIHE)=2892.270 E(IMPR)=209.038 E(VDW )=1377.798 E(ELEC)=-24870.213 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=59.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14934.225 E(kin)=3078.207 temperature=174.794 | | Etotal =-18012.431 grad(E)=20.851 E(BOND)=1379.968 E(ANGL)=923.539 | | E(DIHE)=2885.322 E(IMPR)=201.093 E(VDW )=1367.755 E(ELEC)=-24838.545 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=61.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.156 E(kin)=18.390 temperature=1.044 | | Etotal =21.311 grad(E)=0.178 E(BOND)=19.719 E(ANGL)=15.839 | | E(DIHE)=5.369 E(IMPR)=7.695 E(VDW )=28.165 E(ELEC)=21.314 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=2.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14829.199 E(kin)=3099.856 temperature=176.023 | | Etotal =-17929.055 grad(E)=21.003 E(BOND)=1393.413 E(ANGL)=928.325 | | E(DIHE)=2876.219 E(IMPR)=200.319 E(VDW )=1384.540 E(ELEC)=-24782.008 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=61.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.481 E(kin)=32.902 temperature=1.868 | | Etotal =135.703 grad(E)=0.315 E(BOND)=26.302 E(ANGL)=25.074 | | E(DIHE)=7.616 E(IMPR)=9.871 E(VDW )=85.663 E(ELEC)=178.126 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=3.393 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.00607 0.00028 -0.03131 ang. mom. [amu A/ps] : 95177.56864 -91508.47285 39616.98572 kin. ener. [Kcal/mol] : 0.35922 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-15324.753 E(kin)=2646.865 temperature=150.301 | | Etotal =-17971.618 grad(E)=20.990 E(BOND)=1382.670 E(ANGL)=956.472 | | E(DIHE)=2892.270 E(IMPR)=218.483 E(VDW )=1377.798 E(ELEC)=-24870.213 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=59.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15825.871 E(kin)=2666.943 temperature=151.441 | | Etotal =-18492.815 grad(E)=19.561 E(BOND)=1324.836 E(ANGL)=815.708 | | E(DIHE)=2887.922 E(IMPR)=166.681 E(VDW )=1337.789 E(ELEC)=-25096.023 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=62.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15628.455 E(kin)=2702.926 temperature=153.484 | | Etotal =-18331.381 grad(E)=19.925 E(BOND)=1316.533 E(ANGL)=859.358 | | E(DIHE)=2894.070 E(IMPR)=182.228 E(VDW )=1315.715 E(ELEC)=-24968.058 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=62.201 | | 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)=154.354 E(kin)=33.939 temperature=1.927 | | Etotal =133.583 grad(E)=0.365 E(BOND)=30.095 E(ANGL)=32.204 | | E(DIHE)=4.552 E(IMPR)=11.610 E(VDW )=30.225 E(ELEC)=68.088 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15922.335 E(kin)=2641.180 temperature=149.978 | | Etotal =-18563.515 grad(E)=19.213 E(BOND)=1347.932 E(ANGL)=798.868 | | E(DIHE)=2869.901 E(IMPR)=165.131 E(VDW )=1465.721 E(ELEC)=-25276.804 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=60.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15881.167 E(kin)=2652.272 temperature=150.608 | | Etotal =-18533.439 grad(E)=19.476 E(BOND)=1300.613 E(ANGL)=819.338 | | E(DIHE)=2878.373 E(IMPR)=175.795 E(VDW )=1427.360 E(ELEC)=-25204.507 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=62.290 | | 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)=22.716 E(kin)=17.391 temperature=0.988 | | Etotal =25.307 grad(E)=0.179 E(BOND)=27.894 E(ANGL)=13.850 | | E(DIHE)=4.460 E(IMPR)=5.724 E(VDW )=41.986 E(ELEC)=48.959 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=3.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15754.811 E(kin)=2677.599 temperature=152.046 | | Etotal =-18432.410 grad(E)=19.701 E(BOND)=1308.573 E(ANGL)=839.348 | | E(DIHE)=2886.221 E(IMPR)=179.011 E(VDW )=1371.537 E(ELEC)=-25086.282 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=62.245 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.739 E(kin)=36.994 temperature=2.101 | | Etotal =139.461 grad(E)=0.365 E(BOND)=30.088 E(ANGL)=31.857 | | E(DIHE)=9.050 E(IMPR)=9.702 E(VDW )=66.741 E(ELEC)=132.263 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15954.120 E(kin)=2660.021 temperature=151.048 | | Etotal =-18614.141 grad(E)=19.308 E(BOND)=1317.530 E(ANGL)=811.219 | | E(DIHE)=2878.326 E(IMPR)=172.725 E(VDW )=1464.959 E(ELEC)=-25326.612 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=57.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15934.379 E(kin)=2646.025 temperature=150.253 | | Etotal =-18580.404 grad(E)=19.387 E(BOND)=1291.851 E(ANGL)=815.022 | | E(DIHE)=2881.509 E(IMPR)=180.309 E(VDW )=1491.626 E(ELEC)=-25309.809 | | E(HARM)=0.000 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=59.525 | | 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)=11.943 E(kin)=17.313 temperature=0.983 | | Etotal =20.738 grad(E)=0.152 E(BOND)=28.428 E(ANGL)=12.035 | | E(DIHE)=6.188 E(IMPR)=5.354 E(VDW )=12.240 E(ELEC)=24.897 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15814.667 E(kin)=2667.074 temperature=151.448 | | Etotal =-18481.741 grad(E)=19.596 E(BOND)=1302.999 E(ANGL)=831.239 | | E(DIHE)=2884.651 E(IMPR)=179.444 E(VDW )=1411.567 E(ELEC)=-25160.791 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=61.338 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.154 E(kin)=35.126 temperature=1.995 | | Etotal =134.077 grad(E)=0.344 E(BOND)=30.578 E(ANGL)=29.264 | | E(DIHE)=8.503 E(IMPR)=8.525 E(VDW )=78.894 E(ELEC)=151.566 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=3.854 | | 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 758962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15946.889 E(kin)=2651.993 temperature=150.592 | | Etotal =-18598.883 grad(E)=19.423 E(BOND)=1304.709 E(ANGL)=844.916 | | E(DIHE)=2854.901 E(IMPR)=176.284 E(VDW )=1452.947 E(ELEC)=-25303.884 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=61.537 | | 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)=-15971.036 E(kin)=2640.898 temperature=149.962 | | Etotal =-18611.934 grad(E)=19.328 E(BOND)=1289.784 E(ANGL)=821.096 | | E(DIHE)=2866.140 E(IMPR)=174.810 E(VDW )=1460.056 E(ELEC)=-25293.916 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=61.116 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.417 E(kin)=16.220 temperature=0.921 | | Etotal =21.519 grad(E)=0.107 E(BOND)=18.757 E(ANGL)=15.343 | | E(DIHE)=5.962 E(IMPR)=11.810 E(VDW )=11.674 E(ELEC)=20.376 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=3.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15853.759 E(kin)=2660.530 temperature=151.076 | | Etotal =-18514.289 grad(E)=19.529 E(BOND)=1299.695 E(ANGL)=828.704 | | E(DIHE)=2880.023 E(IMPR)=178.285 E(VDW )=1423.689 E(ELEC)=-25194.072 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=61.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.313 E(kin)=33.461 temperature=1.900 | | Etotal =129.524 grad(E)=0.324 E(BOND)=28.670 E(ANGL)=26.841 | | E(DIHE)=11.285 E(IMPR)=9.665 E(VDW )=71.715 E(ELEC)=143.721 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00260 -0.00203 -0.01250 ang. mom. [amu A/ps] :-118192.83916 118186.63647 4886.11687 kin. ener. [Kcal/mol] : 0.05901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-16360.414 E(kin)=2201.222 temperature=124.995 | | Etotal =-18561.637 grad(E)=19.615 E(BOND)=1304.709 E(ANGL)=876.570 | | E(DIHE)=2854.901 E(IMPR)=181.876 E(VDW )=1452.947 E(ELEC)=-25303.884 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=61.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16822.893 E(kin)=2218.338 temperature=125.967 | | Etotal =-19041.231 grad(E)=18.015 E(BOND)=1239.665 E(ANGL)=739.717 | | E(DIHE)=2877.468 E(IMPR)=147.261 E(VDW )=1483.980 E(ELEC)=-25591.443 | | E(HARM)=0.000 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=54.354 | | 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)=-16652.529 E(kin)=2257.585 temperature=128.195 | | Etotal =-18910.114 grad(E)=18.349 E(BOND)=1219.966 E(ANGL)=769.751 | | E(DIHE)=2865.014 E(IMPR)=163.365 E(VDW )=1435.941 E(ELEC)=-25433.935 | | E(HARM)=0.000 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=61.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.138 E(kin)=32.434 temperature=1.842 | | Etotal =118.910 grad(E)=0.330 E(BOND)=31.621 E(ANGL)=28.655 | | E(DIHE)=5.480 E(IMPR)=11.707 E(VDW )=19.859 E(ELEC)=84.181 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=3.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16925.341 E(kin)=2225.453 temperature=126.371 | | Etotal =-19150.794 grad(E)=17.880 E(BOND)=1239.195 E(ANGL)=725.238 | | E(DIHE)=2874.757 E(IMPR)=154.515 E(VDW )=1668.609 E(ELEC)=-25877.314 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=56.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16865.852 E(kin)=2214.174 temperature=125.730 | | Etotal =-19080.027 grad(E)=17.920 E(BOND)=1202.552 E(ANGL)=732.021 | | E(DIHE)=2881.805 E(IMPR)=162.132 E(VDW )=1594.914 E(ELEC)=-25717.888 | | E(HARM)=0.000 E(CDIH)=7.969 E(NCS )=0.000 E(NOE )=56.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.930 E(kin)=13.638 temperature=0.774 | | Etotal =37.868 grad(E)=0.162 E(BOND)=26.345 E(ANGL)=12.855 | | E(DIHE)=5.575 E(IMPR)=7.835 E(VDW )=52.886 E(ELEC)=87.759 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=1.773 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16759.191 E(kin)=2235.880 temperature=126.963 | | Etotal =-18995.070 grad(E)=18.135 E(BOND)=1211.259 E(ANGL)=750.886 | | E(DIHE)=2873.409 E(IMPR)=162.749 E(VDW )=1515.428 E(ELEC)=-25575.911 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=58.873 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.658 E(kin)=33.017 temperature=1.875 | | Etotal =122.492 grad(E)=0.337 E(BOND)=30.378 E(ANGL)=29.139 | | E(DIHE)=10.052 E(IMPR)=9.980 E(VDW )=88.959 E(ELEC)=165.986 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16968.845 E(kin)=2224.815 temperature=126.335 | | Etotal =-19193.660 grad(E)=17.592 E(BOND)=1212.773 E(ANGL)=701.591 | | E(DIHE)=2890.126 E(IMPR)=160.035 E(VDW )=1581.357 E(ELEC)=-25799.110 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=51.012 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16954.681 E(kin)=2206.315 temperature=125.284 | | Etotal =-19160.996 grad(E)=17.744 E(BOND)=1202.398 E(ANGL)=724.165 | | E(DIHE)=2875.470 E(IMPR)=161.369 E(VDW )=1679.461 E(ELEC)=-25871.931 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=60.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.148 E(kin)=13.988 temperature=0.794 | | Etotal =13.837 grad(E)=0.101 E(BOND)=26.522 E(ANGL)=11.883 | | E(DIHE)=6.621 E(IMPR)=7.200 E(VDW )=50.172 E(ELEC)=50.826 | | E(HARM)=0.000 E(CDIH)=1.104 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16824.354 E(kin)=2226.025 temperature=126.403 | | Etotal =-19050.379 grad(E)=18.004 E(BOND)=1208.305 E(ANGL)=741.979 | | E(DIHE)=2874.096 E(IMPR)=162.289 E(VDW )=1570.105 E(ELEC)=-25674.585 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=59.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.471 E(kin)=31.404 temperature=1.783 | | Etotal =127.219 grad(E)=0.336 E(BOND)=29.447 E(ANGL)=27.781 | | E(DIHE)=9.106 E(IMPR)=9.171 E(VDW )=109.974 E(ELEC)=196.727 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16945.396 E(kin)=2193.735 temperature=124.570 | | Etotal =-19139.132 grad(E)=17.832 E(BOND)=1189.522 E(ANGL)=735.305 | | E(DIHE)=2892.515 E(IMPR)=171.372 E(VDW )=1485.849 E(ELEC)=-25676.494 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=55.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16964.935 E(kin)=2197.920 temperature=124.807 | | Etotal =-19162.854 grad(E)=17.700 E(BOND)=1188.604 E(ANGL)=721.261 | | E(DIHE)=2894.456 E(IMPR)=161.291 E(VDW )=1515.510 E(ELEC)=-25708.531 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=57.243 | | 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)=10.445 E(kin)=11.287 temperature=0.641 | | Etotal =15.892 grad(E)=0.103 E(BOND)=27.716 E(ANGL)=15.034 | | E(DIHE)=5.136 E(IMPR)=5.587 E(VDW )=31.929 E(ELEC)=41.715 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=2.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16859.499 E(kin)=2218.998 temperature=126.004 | | Etotal =-19078.498 grad(E)=17.928 E(BOND)=1203.380 E(ANGL)=736.800 | | E(DIHE)=2879.186 E(IMPR)=162.039 E(VDW )=1556.457 E(ELEC)=-25683.071 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=58.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.494 E(kin)=30.325 temperature=1.722 | | Etotal =120.722 grad(E)=0.324 E(BOND)=30.252 E(ANGL)=26.755 | | E(DIHE)=12.104 E(IMPR)=8.430 E(VDW )=99.420 E(ELEC)=172.271 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00001 0.01007 -0.00209 ang. mom. [amu A/ps] : -23143.14743 8640.07502 -28042.06529 kin. ener. [Kcal/mol] : 0.03730 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-17353.129 E(kin)=1760.669 temperature=99.978 | | Etotal =-19113.799 grad(E)=17.955 E(BOND)=1189.522 E(ANGL)=760.638 | | E(DIHE)=2892.515 E(IMPR)=171.372 E(VDW )=1485.849 E(ELEC)=-25676.494 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=55.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17839.206 E(kin)=1798.134 temperature=102.106 | | Etotal =-19637.340 grad(E)=16.063 E(BOND)=1120.220 E(ANGL)=612.941 | | E(DIHE)=2880.849 E(IMPR)=135.146 E(VDW )=1561.646 E(ELEC)=-26014.631 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=57.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17655.874 E(kin)=1820.811 temperature=103.394 | | Etotal =-19476.685 grad(E)=16.501 E(BOND)=1116.283 E(ANGL)=653.261 | | E(DIHE)=2887.356 E(IMPR)=147.638 E(VDW )=1483.572 E(ELEC)=-25826.127 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=54.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.930 E(kin)=31.296 temperature=1.777 | | Etotal =123.278 grad(E)=0.410 E(BOND)=29.025 E(ANGL)=29.122 | | E(DIHE)=7.330 E(IMPR)=8.568 E(VDW )=35.642 E(ELEC)=105.064 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=1.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17924.756 E(kin)=1760.262 temperature=99.955 | | Etotal =-19685.018 grad(E)=15.800 E(BOND)=1162.487 E(ANGL)=611.728 | | E(DIHE)=2873.360 E(IMPR)=134.479 E(VDW )=1732.520 E(ELEC)=-26261.229 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=54.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17890.126 E(kin)=1770.179 temperature=100.518 | | Etotal =-19660.305 grad(E)=16.009 E(BOND)=1104.083 E(ANGL)=617.247 | | E(DIHE)=2873.865 E(IMPR)=140.131 E(VDW )=1697.190 E(ELEC)=-26160.822 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=61.311 | | 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)=20.533 E(kin)=13.161 temperature=0.747 | | Etotal =22.372 grad(E)=0.225 E(BOND)=27.883 E(ANGL)=11.551 | | E(DIHE)=3.175 E(IMPR)=4.279 E(VDW )=64.414 E(ELEC)=80.405 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=3.241 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17773.000 E(kin)=1795.495 temperature=101.956 | | Etotal =-19568.495 grad(E)=16.255 E(BOND)=1110.183 E(ANGL)=635.254 | | E(DIHE)=2880.610 E(IMPR)=143.885 E(VDW )=1590.381 E(ELEC)=-25993.475 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=58.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.237 E(kin)=34.889 temperature=1.981 | | Etotal =127.586 grad(E)=0.412 E(BOND)=29.106 E(ANGL)=28.548 | | E(DIHE)=8.798 E(IMPR)=7.742 E(VDW )=118.819 E(ELEC)=191.721 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17898.562 E(kin)=1752.322 temperature=99.504 | | Etotal =-19650.884 grad(E)=16.052 E(BOND)=1131.305 E(ANGL)=615.307 | | E(DIHE)=2874.939 E(IMPR)=133.851 E(VDW )=1607.438 E(ELEC)=-26073.548 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=54.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17910.339 E(kin)=1758.069 temperature=99.831 | | Etotal =-19668.408 grad(E)=15.950 E(BOND)=1093.596 E(ANGL)=616.752 | | E(DIHE)=2876.964 E(IMPR)=138.475 E(VDW )=1675.597 E(ELEC)=-26133.134 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=55.691 | | 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)=6.718 E(kin)=12.651 temperature=0.718 | | Etotal =14.552 grad(E)=0.205 E(BOND)=26.007 E(ANGL)=11.780 | | E(DIHE)=3.086 E(IMPR)=5.693 E(VDW )=39.523 E(ELEC)=51.940 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=2.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17818.780 E(kin)=1783.020 temperature=101.248 | | Etotal =-19601.799 grad(E)=16.153 E(BOND)=1104.654 E(ANGL)=629.087 | | E(DIHE)=2879.395 E(IMPR)=142.081 E(VDW )=1618.786 E(ELEC)=-26040.028 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=57.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.837 E(kin)=34.294 temperature=1.947 | | Etotal =114.634 grad(E)=0.385 E(BOND)=29.178 E(ANGL)=25.801 | | E(DIHE)=7.598 E(IMPR)=7.568 E(VDW )=107.454 E(ELEC)=172.448 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17888.759 E(kin)=1741.199 temperature=98.873 | | Etotal =-19629.958 grad(E)=16.086 E(BOND)=1106.126 E(ANGL)=659.363 | | E(DIHE)=2869.026 E(IMPR)=136.859 E(VDW )=1601.927 E(ELEC)=-26066.592 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=56.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17903.469 E(kin)=1759.599 temperature=99.918 | | Etotal =-19663.068 grad(E)=15.948 E(BOND)=1091.872 E(ANGL)=634.668 | | E(DIHE)=2867.269 E(IMPR)=137.090 E(VDW )=1589.660 E(ELEC)=-26049.179 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=59.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.404 E(kin)=15.746 temperature=0.894 | | Etotal =19.810 grad(E)=0.208 E(BOND)=26.531 E(ANGL)=12.031 | | E(DIHE)=3.413 E(IMPR)=6.876 E(VDW )=16.241 E(ELEC)=25.360 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17839.952 E(kin)=1777.165 temperature=100.915 | | Etotal =-19617.116 grad(E)=16.102 E(BOND)=1101.459 E(ANGL)=630.482 | | E(DIHE)=2876.363 E(IMPR)=140.833 E(VDW )=1611.504 E(ELEC)=-26042.315 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=57.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.977 E(kin)=32.356 temperature=1.837 | | Etotal =103.236 grad(E)=0.360 E(BOND)=29.071 E(ANGL)=23.266 | | E(DIHE)=8.590 E(IMPR)=7.710 E(VDW )=94.259 E(ELEC)=149.934 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.00183 -0.00205 -0.00398 ang. mom. [amu A/ps] :-228534.26158-160341.47951-106801.50731 kin. ener. [Kcal/mol] : 0.00826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-18319.119 E(kin)=1310.839 temperature=74.435 | | Etotal =-19629.958 grad(E)=16.086 E(BOND)=1106.126 E(ANGL)=659.363 | | E(DIHE)=2869.026 E(IMPR)=136.859 E(VDW )=1601.927 E(ELEC)=-26066.592 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=56.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18802.701 E(kin)=1331.855 temperature=75.629 | | Etotal =-20134.555 grad(E)=14.223 E(BOND)=1021.848 E(ANGL)=525.400 | | E(DIHE)=2873.579 E(IMPR)=117.839 E(VDW )=1690.676 E(ELEC)=-26423.270 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=55.601 | | 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)=-18626.574 E(kin)=1379.985 temperature=78.362 | | Etotal =-20006.559 grad(E)=14.437 E(BOND)=1009.054 E(ANGL)=560.388 | | E(DIHE)=2866.101 E(IMPR)=119.281 E(VDW )=1597.658 E(ELEC)=-26223.862 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=59.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.059 E(kin)=35.117 temperature=1.994 | | Etotal =125.041 grad(E)=0.471 E(BOND)=29.165 E(ANGL)=25.618 | | E(DIHE)=3.871 E(IMPR)=6.020 E(VDW )=37.911 E(ELEC)=108.559 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=3.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18874.867 E(kin)=1332.701 temperature=75.677 | | Etotal =-20207.568 grad(E)=13.669 E(BOND)=1029.420 E(ANGL)=516.564 | | E(DIHE)=2868.215 E(IMPR)=115.943 E(VDW )=1790.400 E(ELEC)=-26590.840 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=56.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18849.591 E(kin)=1329.117 temperature=75.473 | | Etotal =-20178.707 grad(E)=13.895 E(BOND)=995.634 E(ANGL)=528.618 | | E(DIHE)=2868.997 E(IMPR)=115.449 E(VDW )=1777.742 E(ELEC)=-26526.258 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=54.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.395 E(kin)=14.216 temperature=0.807 | | Etotal =18.621 grad(E)=0.213 E(BOND)=24.170 E(ANGL)=10.426 | | E(DIHE)=2.404 E(IMPR)=3.298 E(VDW )=32.809 E(ELEC)=50.707 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=1.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18738.082 E(kin)=1354.551 temperature=76.917 | | Etotal =-20092.633 grad(E)=14.166 E(BOND)=1002.344 E(ANGL)=544.503 | | E(DIHE)=2867.549 E(IMPR)=117.365 E(VDW )=1687.700 E(ELEC)=-26375.060 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=57.118 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.903 E(kin)=36.940 temperature=2.098 | | Etotal =124.096 grad(E)=0.455 E(BOND)=27.612 E(ANGL)=25.196 | | E(DIHE)=3.532 E(IMPR)=5.218 E(VDW )=96.770 E(ELEC)=173.317 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18871.764 E(kin)=1336.951 temperature=75.918 | | Etotal =-20208.716 grad(E)=13.608 E(BOND)=1006.207 E(ANGL)=522.610 | | E(DIHE)=2873.791 E(IMPR)=107.397 E(VDW )=1644.005 E(ELEC)=-26422.008 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=52.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18881.569 E(kin)=1320.494 temperature=74.983 | | Etotal =-20202.063 grad(E)=13.816 E(BOND)=993.639 E(ANGL)=522.091 | | E(DIHE)=2868.850 E(IMPR)=112.251 E(VDW )=1728.569 E(ELEC)=-26493.236 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=58.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.197 E(kin)=10.935 temperature=0.621 | | Etotal =12.104 grad(E)=0.173 E(BOND)=21.550 E(ANGL)=7.951 | | E(DIHE)=3.439 E(IMPR)=3.428 E(VDW )=49.250 E(ELEC)=54.575 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.979 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18785.911 E(kin)=1343.199 temperature=76.273 | | Etotal =-20129.110 grad(E)=14.049 E(BOND)=999.442 E(ANGL)=537.032 | | E(DIHE)=2867.983 E(IMPR)=115.661 E(VDW )=1701.323 E(ELEC)=-26414.452 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=57.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.460 E(kin)=34.746 temperature=1.973 | | Etotal =113.914 grad(E)=0.418 E(BOND)=26.075 E(ANGL)=23.578 | | E(DIHE)=3.555 E(IMPR)=5.280 E(VDW )=86.155 E(ELEC)=155.313 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=3.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18834.448 E(kin)=1306.375 temperature=74.182 | | Etotal =-20140.822 grad(E)=14.158 E(BOND)=1008.535 E(ANGL)=561.974 | | E(DIHE)=2864.820 E(IMPR)=114.266 E(VDW )=1659.942 E(ELEC)=-26411.627 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=52.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18859.129 E(kin)=1315.872 temperature=74.721 | | Etotal =-20175.001 grad(E)=13.877 E(BOND)=994.791 E(ANGL)=540.669 | | E(DIHE)=2869.376 E(IMPR)=114.537 E(VDW )=1653.507 E(ELEC)=-26407.128 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=53.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.029 E(kin)=10.187 temperature=0.578 | | Etotal =15.343 grad(E)=0.153 E(BOND)=18.740 E(ANGL)=9.648 | | E(DIHE)=3.658 E(IMPR)=4.168 E(VDW )=11.035 E(ELEC)=27.844 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=1.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18804.216 E(kin)=1336.367 temperature=75.885 | | Etotal =-20140.583 grad(E)=14.006 E(BOND)=998.279 E(ANGL)=537.941 | | E(DIHE)=2868.331 E(IMPR)=115.380 E(VDW )=1689.369 E(ELEC)=-26412.621 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=56.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.301 E(kin)=32.733 temperature=1.859 | | Etotal =100.926 grad(E)=0.378 E(BOND)=24.532 E(ANGL)=21.040 | | E(DIHE)=3.631 E(IMPR)=5.049 E(VDW )=77.628 E(ELEC)=135.261 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : 0.01103 -0.00032 -0.00854 ang. mom. [amu A/ps] :-111020.03195 -26451.38329 62527.30232 kin. ener. [Kcal/mol] : 0.06872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-19269.670 E(kin)=871.153 temperature=49.468 | | Etotal =-20140.822 grad(E)=14.158 E(BOND)=1008.535 E(ANGL)=561.974 | | E(DIHE)=2864.820 E(IMPR)=114.266 E(VDW )=1659.942 E(ELEC)=-26411.627 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=52.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19757.402 E(kin)=893.662 temperature=50.746 | | Etotal =-20651.063 grad(E)=11.572 E(BOND)=897.925 E(ANGL)=434.380 | | E(DIHE)=2864.294 E(IMPR)=90.873 E(VDW )=1710.641 E(ELEC)=-26708.236 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=53.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19576.028 E(kin)=940.024 temperature=53.379 | | Etotal =-20516.052 grad(E)=11.964 E(BOND)=905.103 E(ANGL)=461.133 | | E(DIHE)=2864.586 E(IMPR)=98.293 E(VDW )=1679.828 E(ELEC)=-26584.535 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=53.545 | | 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 50 steps ----------------------- | E(kin)+E(total)=151.858 E(kin)=33.598 temperature=1.908 | | Etotal =127.502 grad(E)=0.569 E(BOND)=25.652 E(ANGL)=29.359 | | E(DIHE)=3.023 E(IMPR)=6.612 E(VDW )=25.189 E(ELEC)=107.334 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=2.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19822.654 E(kin)=880.389 temperature=49.992 | | Etotal =-20703.043 grad(E)=11.102 E(BOND)=903.753 E(ANGL)=407.819 | | E(DIHE)=2863.358 E(IMPR)=94.389 E(VDW )=1844.448 E(ELEC)=-26878.082 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=55.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19800.063 E(kin)=887.743 temperature=50.410 | | Etotal =-20687.806 grad(E)=11.283 E(BOND)=887.411 E(ANGL)=429.221 | | E(DIHE)=2860.235 E(IMPR)=91.901 E(VDW )=1809.539 E(ELEC)=-26828.040 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=55.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.577 E(kin)=11.161 temperature=0.634 | | Etotal =20.227 grad(E)=0.215 E(BOND)=22.151 E(ANGL)=10.802 | | E(DIHE)=3.309 E(IMPR)=2.398 E(VDW )=44.906 E(ELEC)=64.681 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19688.046 E(kin)=913.883 temperature=51.894 | | Etotal =-20601.929 grad(E)=11.623 E(BOND)=896.257 E(ANGL)=445.177 | | E(DIHE)=2862.410 E(IMPR)=95.097 E(VDW )=1744.684 E(ELEC)=-26706.287 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=54.620 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.853 E(kin)=36.194 temperature=2.055 | | Etotal =125.331 grad(E)=0.548 E(BOND)=25.546 E(ANGL)=27.275 | | E(DIHE)=3.844 E(IMPR)=5.912 E(VDW )=74.376 E(ELEC)=150.585 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=2.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19806.890 E(kin)=889.945 temperature=50.535 | | Etotal =-20696.835 grad(E)=11.132 E(BOND)=895.543 E(ANGL)=421.739 | | E(DIHE)=2860.425 E(IMPR)=90.657 E(VDW )=1786.753 E(ELEC)=-26812.475 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=56.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19822.341 E(kin)=878.920 temperature=49.909 | | Etotal =-20701.260 grad(E)=11.210 E(BOND)=883.930 E(ANGL)=428.586 | | E(DIHE)=2858.476 E(IMPR)=92.748 E(VDW )=1831.112 E(ELEC)=-26855.839 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=53.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.431 E(kin)=8.104 temperature=0.460 | | Etotal =11.261 grad(E)=0.137 E(BOND)=20.828 E(ANGL)=7.364 | | E(DIHE)=2.017 E(IMPR)=1.766 E(VDW )=17.549 E(ELEC)=29.314 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=1.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19732.811 E(kin)=902.229 temperature=51.232 | | Etotal =-20635.039 grad(E)=11.486 E(BOND)=892.148 E(ANGL)=439.647 | | E(DIHE)=2861.099 E(IMPR)=94.314 E(VDW )=1773.493 E(ELEC)=-26756.138 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=54.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.179 E(kin)=34.160 temperature=1.940 | | Etotal =112.724 grad(E)=0.495 E(BOND)=24.768 E(ANGL)=23.983 | | E(DIHE)=3.827 E(IMPR)=5.056 E(VDW )=73.827 E(ELEC)=142.737 | | E(HARM)=0.000 E(CDIH)=0.866 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 | ------------------------------------------------------------------------------- NBONDS: found 768736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19774.894 E(kin)=865.085 temperature=49.123 | | Etotal =-20639.979 grad(E)=11.473 E(BOND)=894.837 E(ANGL)=451.811 | | E(DIHE)=2861.013 E(IMPR)=96.202 E(VDW )=1736.272 E(ELEC)=-26737.606 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=51.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19797.485 E(kin)=876.219 temperature=49.756 | | Etotal =-20673.704 grad(E)=11.283 E(BOND)=878.671 E(ANGL)=438.641 | | E(DIHE)=2857.121 E(IMPR)=92.840 E(VDW )=1729.370 E(ELEC)=-26730.496 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=55.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.370 E(kin)=6.177 temperature=0.351 | | Etotal =12.576 grad(E)=0.068 E(BOND)=19.757 E(ANGL)=6.716 | | E(DIHE)=2.651 E(IMPR)=3.187 E(VDW )=22.462 E(ELEC)=30.997 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19748.979 E(kin)=895.726 temperature=50.863 | | Etotal =-20644.705 grad(E)=11.435 E(BOND)=888.779 E(ANGL)=439.395 | | E(DIHE)=2860.104 E(IMPR)=93.946 E(VDW )=1762.462 E(ELEC)=-26749.727 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=54.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.345 E(kin)=31.805 temperature=1.806 | | Etotal =99.247 grad(E)=0.439 E(BOND)=24.325 E(ANGL)=21.044 | | E(DIHE)=3.963 E(IMPR)=4.703 E(VDW )=67.668 E(ELEC)=125.075 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=2.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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 5908 SELRPN: 979 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 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 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 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 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 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 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 velocity [A/ps] : -0.01029 0.00807 -0.00089 ang. mom. [amu A/ps] : -8150.87558 -75527.19706 70553.35557 kin. ener. [Kcal/mol] : 0.06065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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)=-20201.193 E(kin)=438.786 temperature=24.916 | | Etotal =-20639.979 grad(E)=11.473 E(BOND)=894.837 E(ANGL)=451.811 | | E(DIHE)=2861.013 E(IMPR)=96.202 E(VDW )=1736.272 E(ELEC)=-26737.606 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=51.815 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20691.431 E(kin)=459.100 temperature=26.070 | | Etotal =-21150.531 grad(E)=7.953 E(BOND)=791.544 E(ANGL)=335.399 | | E(DIHE)=2852.905 E(IMPR)=69.548 E(VDW )=1796.040 E(ELEC)=-27054.473 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=54.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20518.640 E(kin)=500.052 temperature=28.395 | | Etotal =-21018.692 grad(E)=8.637 E(BOND)=791.914 E(ANGL)=358.125 | | E(DIHE)=2854.084 E(IMPR)=75.818 E(VDW )=1711.116 E(ELEC)=-26868.007 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=53.796 | | 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)=150.108 E(kin)=35.554 temperature=2.019 | | Etotal =121.152 grad(E)=0.741 E(BOND)=20.779 E(ANGL)=22.817 | | E(DIHE)=2.345 E(IMPR)=5.127 E(VDW )=41.506 E(ELEC)=104.531 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=1.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20748.672 E(kin)=447.324 temperature=25.401 | | Etotal =-21195.996 grad(E)=7.460 E(BOND)=793.247 E(ANGL)=312.515 | | E(DIHE)=2856.748 E(IMPR)=73.339 E(VDW )=1897.538 E(ELEC)=-27186.542 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=52.680 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20727.012 E(kin)=446.764 temperature=25.369 | | Etotal =-21173.776 grad(E)=7.788 E(BOND)=780.489 E(ANGL)=331.630 | | E(DIHE)=2852.925 E(IMPR)=71.654 E(VDW )=1873.735 E(ELEC)=-27143.290 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=53.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.522 E(kin)=8.425 temperature=0.478 | | Etotal =14.584 grad(E)=0.265 E(BOND)=13.203 E(ANGL)=9.305 | | E(DIHE)=1.641 E(IMPR)=1.420 E(VDW )=30.816 E(ELEC)=41.674 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20622.826 E(kin)=473.408 temperature=26.882 | | Etotal =-21096.234 grad(E)=8.212 E(BOND)=786.201 E(ANGL)=344.877 | | E(DIHE)=2853.504 E(IMPR)=73.736 E(VDW )=1792.425 E(ELEC)=-27005.648 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=53.867 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.085 E(kin)=37.114 temperature=2.108 | | Etotal =116.009 grad(E)=0.700 E(BOND)=18.321 E(ANGL)=21.888 | | E(DIHE)=2.105 E(IMPR)=4.300 E(VDW )=89.148 E(ELEC)=158.987 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20741.065 E(kin)=451.456 temperature=25.636 | | Etotal =-21192.521 grad(E)=7.575 E(BOND)=775.864 E(ANGL)=326.637 | | E(DIHE)=2857.261 E(IMPR)=69.517 E(VDW )=1811.372 E(ELEC)=-27091.436 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=52.393 | | 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)=-20747.290 E(kin)=439.545 temperature=24.959 | | Etotal =-21186.835 grad(E)=7.709 E(BOND)=778.802 E(ANGL)=330.686 | | E(DIHE)=2853.942 E(IMPR)=70.747 E(VDW )=1875.474 E(ELEC)=-27155.515 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=53.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.630 E(kin)=6.135 temperature=0.348 | | Etotal =7.318 grad(E)=0.184 E(BOND)=11.654 E(ANGL)=6.975 | | E(DIHE)=2.034 E(IMPR)=1.617 E(VDW )=30.992 E(ELEC)=35.300 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=1.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20664.314 E(kin)=462.121 temperature=26.241 | | Etotal =-21126.435 grad(E)=8.045 E(BOND)=783.735 E(ANGL)=340.147 | | E(DIHE)=2853.650 E(IMPR)=72.740 E(VDW )=1820.108 E(ELEC)=-27055.604 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=53.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.146 E(kin)=34.434 temperature=1.955 | | Etotal =103.990 grad(E)=0.628 E(BOND)=16.770 E(ANGL)=19.503 | | E(DIHE)=2.092 E(IMPR)=3.896 E(VDW )=84.564 E(ELEC)=149.191 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20706.363 E(kin)=429.637 temperature=24.397 | | Etotal =-21135.999 grad(E)=8.103 E(BOND)=794.810 E(ANGL)=346.489 | | E(DIHE)=2857.644 E(IMPR)=70.718 E(VDW )=1775.440 E(ELEC)=-27039.259 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=51.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20728.218 E(kin)=435.751 temperature=24.744 | | Etotal =-21163.969 grad(E)=7.793 E(BOND)=777.614 E(ANGL)=336.760 | | E(DIHE)=2854.511 E(IMPR)=72.083 E(VDW )=1790.689 E(ELEC)=-27053.210 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=52.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.200 E(kin)=4.604 temperature=0.261 | | Etotal =13.345 grad(E)=0.123 E(BOND)=11.310 E(ANGL)=7.494 | | E(DIHE)=2.049 E(IMPR)=1.742 E(VDW )=16.604 E(ELEC)=25.235 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=0.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20680.290 E(kin)=455.528 temperature=25.867 | | Etotal =-21135.818 grad(E)=7.982 E(BOND)=782.205 E(ANGL)=339.300 | | E(DIHE)=2853.865 E(IMPR)=72.575 E(VDW )=1812.753 E(ELEC)=-27055.006 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=53.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.397 E(kin)=32.015 temperature=1.818 | | Etotal =91.756 grad(E)=0.558 E(BOND)=15.809 E(ANGL)=17.363 | | E(DIHE)=2.115 E(IMPR)=3.496 E(VDW )=74.797 E(ELEC)=129.822 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=1.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43351 9.74977 -24.33463 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= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21135.999 grad(E)=8.103 E(BOND)=794.810 E(ANGL)=346.489 | | E(DIHE)=2857.644 E(IMPR)=70.718 E(VDW )=1775.440 E(ELEC)=-27039.259 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=51.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21143.982 grad(E)=7.864 E(BOND)=791.037 E(ANGL)=343.004 | | E(DIHE)=2857.581 E(IMPR)=70.114 E(VDW )=1775.304 E(ELEC)=-27039.147 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=51.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21205.046 grad(E)=5.846 E(BOND)=761.179 E(ANGL)=316.846 | | E(DIHE)=2857.074 E(IMPR)=65.995 E(VDW )=1774.159 E(ELEC)=-27038.146 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=51.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21272.949 grad(E)=4.290 E(BOND)=717.712 E(ANGL)=292.869 | | E(DIHE)=2856.232 E(IMPR)=66.514 E(VDW )=1771.795 E(ELEC)=-27035.527 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=52.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21299.283 grad(E)=5.925 E(BOND)=692.172 E(ANGL)=285.514 | | E(DIHE)=2856.040 E(IMPR)=74.719 E(VDW )=1769.350 E(ELEC)=-27034.049 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=51.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21302.159 grad(E)=4.393 E(BOND)=696.519 E(ANGL)=286.760 | | E(DIHE)=2856.047 E(IMPR)=65.948 E(VDW )=1769.896 E(ELEC)=-27034.402 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=51.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.869 grad(E)=2.427 E(BOND)=681.222 E(ANGL)=278.025 | | E(DIHE)=2856.119 E(IMPR)=59.211 E(VDW )=1767.090 E(ELEC)=-27034.148 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=51.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21336.687 grad(E)=2.755 E(BOND)=680.618 E(ANGL)=277.389 | | E(DIHE)=2856.155 E(IMPR)=60.079 E(VDW )=1766.627 E(ELEC)=-27034.103 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=51.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21350.204 grad(E)=2.620 E(BOND)=676.440 E(ANGL)=274.607 | | E(DIHE)=2855.623 E(IMPR)=58.173 E(VDW )=1764.723 E(ELEC)=-27035.962 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=51.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21350.204 grad(E)=2.607 E(BOND)=676.449 E(ANGL)=274.612 | | E(DIHE)=2855.624 E(IMPR)=58.138 E(VDW )=1764.732 E(ELEC)=-27035.953 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=51.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21362.945 grad(E)=2.758 E(BOND)=672.637 E(ANGL)=272.232 | | E(DIHE)=2855.179 E(IMPR)=58.087 E(VDW )=1762.450 E(ELEC)=-27039.413 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=51.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21362.980 grad(E)=2.907 E(BOND)=672.560 E(ANGL)=272.180 | | E(DIHE)=2855.157 E(IMPR)=58.526 E(VDW )=1762.330 E(ELEC)=-27039.604 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=50.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21379.445 grad(E)=1.940 E(BOND)=670.347 E(ANGL)=269.969 | | E(DIHE)=2854.805 E(IMPR)=54.754 E(VDW )=1759.799 E(ELEC)=-27044.725 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=50.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21380.947 grad(E)=2.460 E(BOND)=670.902 E(ANGL)=269.973 | | E(DIHE)=2854.746 E(IMPR)=55.836 E(VDW )=1758.876 E(ELEC)=-27046.796 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=50.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.124 grad(E)=2.630 E(BOND)=670.059 E(ANGL)=267.757 | | E(DIHE)=2854.326 E(IMPR)=56.943 E(VDW )=1756.766 E(ELEC)=-27054.368 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=50.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21393.158 grad(E)=2.495 E(BOND)=669.968 E(ANGL)=267.787 | | E(DIHE)=2854.345 E(IMPR)=56.476 E(VDW )=1756.860 E(ELEC)=-27053.988 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=50.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.696 grad(E)=1.904 E(BOND)=671.307 E(ANGL)=264.899 | | E(DIHE)=2853.825 E(IMPR)=54.920 E(VDW )=1755.146 E(ELEC)=-27064.264 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=50.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21409.935 grad(E)=2.442 E(BOND)=673.200 E(ANGL)=264.643 | | E(DIHE)=2853.693 E(IMPR)=56.422 E(VDW )=1754.652 E(ELEC)=-27068.081 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=50.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21429.700 grad(E)=1.898 E(BOND)=676.106 E(ANGL)=261.968 | | E(DIHE)=2853.716 E(IMPR)=55.796 E(VDW )=1753.250 E(ELEC)=-27086.320 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=51.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21430.795 grad(E)=2.352 E(BOND)=678.526 E(ANGL)=262.382 | | E(DIHE)=2853.778 E(IMPR)=57.265 E(VDW )=1753.063 E(ELEC)=-27091.717 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=51.161 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21437.642 grad(E)=4.692 E(BOND)=685.001 E(ANGL)=262.408 | | E(DIHE)=2853.351 E(IMPR)=65.498 E(VDW )=1753.668 E(ELEC)=-27113.620 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=51.227 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21442.546 grad(E)=2.698 E(BOND)=680.636 E(ANGL)=261.632 | | E(DIHE)=2853.484 E(IMPR)=57.590 E(VDW )=1753.195 E(ELEC)=-27105.045 | | E(HARM)=0.000 E(CDIH)=4.770 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21451.385 grad(E)=2.318 E(BOND)=684.752 E(ANGL)=261.202 | | E(DIHE)=2853.063 E(IMPR)=56.660 E(VDW )=1754.166 E(ELEC)=-27117.206 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=51.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21451.964 grad(E)=1.778 E(BOND)=683.372 E(ANGL)=261.009 | | E(DIHE)=2853.135 E(IMPR)=55.442 E(VDW )=1753.910 E(ELEC)=-27114.795 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=51.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21458.031 grad(E)=1.262 E(BOND)=682.713 E(ANGL)=259.720 | | E(DIHE)=2853.040 E(IMPR)=54.085 E(VDW )=1754.515 E(ELEC)=-27117.980 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=51.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21459.883 grad(E)=1.790 E(BOND)=683.121 E(ANGL)=259.136 | | E(DIHE)=2852.979 E(IMPR)=54.841 E(VDW )=1755.179 E(ELEC)=-27120.955 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=51.201 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21466.366 grad(E)=2.580 E(BOND)=681.766 E(ANGL)=257.011 | | E(DIHE)=2853.079 E(IMPR)=56.601 E(VDW )=1756.738 E(ELEC)=-27127.251 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=51.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21466.586 grad(E)=2.167 E(BOND)=681.767 E(ANGL)=257.194 | | E(DIHE)=2853.059 E(IMPR)=55.505 E(VDW )=1756.471 E(ELEC)=-27126.287 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=51.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.237 grad(E)=1.422 E(BOND)=679.863 E(ANGL)=256.156 | | E(DIHE)=2853.120 E(IMPR)=54.215 E(VDW )=1757.996 E(ELEC)=-27132.214 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=51.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21476.034 grad(E)=1.797 E(BOND)=679.709 E(ANGL)=256.222 | | E(DIHE)=2853.162 E(IMPR)=55.182 E(VDW )=1758.715 E(ELEC)=-27134.633 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=51.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21484.687 grad(E)=1.140 E(BOND)=676.741 E(ANGL)=256.185 | | E(DIHE)=2853.069 E(IMPR)=54.074 E(VDW )=1760.503 E(ELEC)=-27140.793 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=51.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21485.761 grad(E)=1.454 E(BOND)=676.391 E(ANGL)=256.746 | | E(DIHE)=2853.048 E(IMPR)=54.860 E(VDW )=1761.516 E(ELEC)=-27143.850 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=51.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21491.741 grad(E)=1.628 E(BOND)=674.495 E(ANGL)=255.563 | | E(DIHE)=2853.072 E(IMPR)=54.721 E(VDW )=1763.201 E(ELEC)=-27148.411 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=51.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21491.763 grad(E)=1.532 E(BOND)=674.490 E(ANGL)=255.564 | | E(DIHE)=2853.067 E(IMPR)=54.560 E(VDW )=1763.095 E(ELEC)=-27148.150 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=51.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21494.326 grad(E)=2.772 E(BOND)=673.397 E(ANGL)=254.421 | | E(DIHE)=2853.109 E(IMPR)=57.113 E(VDW )=1764.548 E(ELEC)=-27152.792 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=51.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21495.578 grad(E)=1.672 E(BOND)=673.513 E(ANGL)=254.632 | | E(DIHE)=2853.086 E(IMPR)=54.543 E(VDW )=1763.981 E(ELEC)=-27151.106 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=51.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.220 grad(E)=1.159 E(BOND)=672.880 E(ANGL)=253.436 | | E(DIHE)=2853.159 E(IMPR)=53.528 E(VDW )=1764.884 E(ELEC)=-27155.071 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=51.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21502.897 grad(E)=1.606 E(BOND)=673.349 E(ANGL)=253.045 | | E(DIHE)=2853.268 E(IMPR)=54.119 E(VDW )=1765.837 E(ELEC)=-27158.688 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=51.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21507.026 grad(E)=2.456 E(BOND)=675.480 E(ANGL)=253.062 | | E(DIHE)=2852.846 E(IMPR)=56.344 E(VDW )=1767.906 E(ELEC)=-27168.916 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=52.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21507.759 grad(E)=1.712 E(BOND)=674.575 E(ANGL)=252.820 | | E(DIHE)=2852.944 E(IMPR)=54.469 E(VDW )=1767.279 E(ELEC)=-27166.065 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=51.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.926 grad(E)=1.415 E(BOND)=676.739 E(ANGL)=253.105 | | E(DIHE)=2852.391 E(IMPR)=54.268 E(VDW )=1768.849 E(ELEC)=-27174.461 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=52.051 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21512.947 grad(E)=1.506 E(BOND)=676.957 E(ANGL)=253.172 | | E(DIHE)=2852.357 E(IMPR)=54.444 E(VDW )=1768.964 E(ELEC)=-27175.023 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=52.057 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21518.359 grad(E)=1.028 E(BOND)=678.459 E(ANGL)=252.942 | | E(DIHE)=2851.995 E(IMPR)=53.481 E(VDW )=1770.137 E(ELEC)=-27181.552 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=52.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21519.133 grad(E)=1.358 E(BOND)=679.914 E(ANGL)=253.183 | | E(DIHE)=2851.836 E(IMPR)=53.999 E(VDW )=1770.859 E(ELEC)=-27185.108 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=52.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21524.369 grad(E)=1.423 E(BOND)=680.616 E(ANGL)=252.147 | | E(DIHE)=2851.539 E(IMPR)=53.492 E(VDW )=1772.733 E(ELEC)=-27191.208 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=52.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21524.376 grad(E)=1.477 E(BOND)=680.702 E(ANGL)=252.142 | | E(DIHE)=2851.529 E(IMPR)=53.563 E(VDW )=1772.813 E(ELEC)=-27191.445 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=52.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21527.665 grad(E)=1.841 E(BOND)=681.887 E(ANGL)=251.739 | | E(DIHE)=2851.259 E(IMPR)=53.801 E(VDW )=1775.369 E(ELEC)=-27198.138 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=52.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21528.197 grad(E)=1.281 E(BOND)=681.298 E(ANGL)=251.676 | | E(DIHE)=2851.322 E(IMPR)=52.811 E(VDW )=1774.639 E(ELEC)=-27196.328 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=52.272 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21531.841 grad(E)=1.093 E(BOND)=681.323 E(ANGL)=251.609 | | E(DIHE)=2850.996 E(IMPR)=52.627 E(VDW )=1776.146 E(ELEC)=-27200.904 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=52.296 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21532.121 grad(E)=1.417 E(BOND)=681.619 E(ANGL)=251.772 | | E(DIHE)=2850.886 E(IMPR)=53.075 E(VDW )=1776.724 E(ELEC)=-27202.569 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=52.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21534.539 grad(E)=1.854 E(BOND)=682.088 E(ANGL)=252.099 | | E(DIHE)=2850.526 E(IMPR)=54.086 E(VDW )=1778.974 E(ELEC)=-27208.702 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=52.341 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21534.957 grad(E)=1.281 E(BOND)=681.796 E(ANGL)=251.903 | | E(DIHE)=2850.621 E(IMPR)=53.019 E(VDW )=1778.328 E(ELEC)=-27207.004 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=52.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.495 grad(E)=0.882 E(BOND)=680.807 E(ANGL)=251.343 | | E(DIHE)=2850.482 E(IMPR)=52.628 E(VDW )=1779.694 E(ELEC)=-27209.852 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=52.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.873 grad(E)=1.195 E(BOND)=680.568 E(ANGL)=251.293 | | E(DIHE)=2850.352 E(IMPR)=53.135 E(VDW )=1781.326 E(ELEC)=-27213.043 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=52.372 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21542.665 grad(E)=1.750 E(BOND)=677.496 E(ANGL)=250.377 | | E(DIHE)=2850.049 E(IMPR)=54.150 E(VDW )=1784.569 E(ELEC)=-27215.848 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=52.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21543.052 grad(E)=1.260 E(BOND)=678.046 E(ANGL)=250.451 | | E(DIHE)=2850.116 E(IMPR)=53.237 E(VDW )=1783.703 E(ELEC)=-27215.126 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=52.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.101 grad(E)=1.444 E(BOND)=676.010 E(ANGL)=250.140 | | E(DIHE)=2850.039 E(IMPR)=53.274 E(VDW )=1786.368 E(ELEC)=-27217.553 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=52.465 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21545.397 grad(E)=1.013 E(BOND)=676.376 E(ANGL)=250.111 | | E(DIHE)=2850.054 E(IMPR)=52.744 E(VDW )=1785.653 E(ELEC)=-27216.918 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=52.452 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.612 grad(E)=0.692 E(BOND)=675.921 E(ANGL)=250.174 | | E(DIHE)=2850.041 E(IMPR)=52.092 E(VDW )=1786.862 E(ELEC)=-27219.334 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=52.440 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21548.205 grad(E)=0.948 E(BOND)=675.890 E(ANGL)=250.464 | | E(DIHE)=2850.047 E(IMPR)=52.172 E(VDW )=1787.921 E(ELEC)=-27221.387 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=52.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21551.080 grad(E)=1.042 E(BOND)=676.751 E(ANGL)=250.451 | | E(DIHE)=2850.094 E(IMPR)=52.287 E(VDW )=1789.774 E(ELEC)=-27227.033 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=52.316 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21551.165 grad(E)=1.240 E(BOND)=677.067 E(ANGL)=250.548 | | E(DIHE)=2850.110 E(IMPR)=52.546 E(VDW )=1790.167 E(ELEC)=-27228.188 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=52.293 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21552.826 grad(E)=1.694 E(BOND)=678.375 E(ANGL)=250.388 | | E(DIHE)=2850.375 E(IMPR)=53.692 E(VDW )=1792.582 E(ELEC)=-27234.576 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=52.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21553.222 grad(E)=1.116 E(BOND)=677.850 E(ANGL)=250.351 | | E(DIHE)=2850.290 E(IMPR)=52.680 E(VDW )=1791.827 E(ELEC)=-27232.630 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=52.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21555.708 grad(E)=0.730 E(BOND)=677.696 E(ANGL)=249.732 | | E(DIHE)=2850.469 E(IMPR)=52.541 E(VDW )=1793.216 E(ELEC)=-27235.580 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=52.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21556.508 grad(E)=0.945 E(BOND)=678.091 E(ANGL)=249.479 | | E(DIHE)=2850.661 E(IMPR)=53.009 E(VDW )=1794.623 E(ELEC)=-27238.442 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=51.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21558.812 grad(E)=1.119 E(BOND)=678.398 E(ANGL)=248.897 | | E(DIHE)=2850.831 E(IMPR)=53.102 E(VDW )=1796.787 E(ELEC)=-27242.798 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=51.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21558.814 grad(E)=1.095 E(BOND)=678.378 E(ANGL)=248.902 | | E(DIHE)=2850.827 E(IMPR)=53.072 E(VDW )=1796.738 E(ELEC)=-27242.703 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=51.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21560.666 grad(E)=1.189 E(BOND)=679.620 E(ANGL)=249.008 | | E(DIHE)=2850.964 E(IMPR)=52.870 E(VDW )=1798.887 E(ELEC)=-27247.964 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=51.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21560.741 grad(E)=0.978 E(BOND)=679.340 E(ANGL)=248.936 | | E(DIHE)=2850.940 E(IMPR)=52.671 E(VDW )=1798.526 E(ELEC)=-27247.100 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=51.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21562.957 grad(E)=0.664 E(BOND)=679.918 E(ANGL)=249.344 | | E(DIHE)=2850.887 E(IMPR)=52.095 E(VDW )=1800.026 E(ELEC)=-27251.091 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=51.558 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21563.467 grad(E)=0.904 E(BOND)=680.687 E(ANGL)=249.883 | | E(DIHE)=2850.862 E(IMPR)=52.189 E(VDW )=1801.208 E(ELEC)=-27254.125 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=51.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21566.034 grad(E)=0.806 E(BOND)=680.566 E(ANGL)=249.648 | | E(DIHE)=2850.729 E(IMPR)=52.026 E(VDW )=1803.705 E(ELEC)=-27258.615 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=51.503 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21566.064 grad(E)=0.896 E(BOND)=680.642 E(ANGL)=249.677 | | E(DIHE)=2850.717 E(IMPR)=52.120 E(VDW )=1804.014 E(ELEC)=-27259.152 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=51.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-21566.636 grad(E)=2.014 E(BOND)=679.625 E(ANGL)=248.424 | | E(DIHE)=2850.634 E(IMPR)=54.076 E(VDW )=1807.034 E(ELEC)=-27262.565 | | E(HARM)=0.000 E(CDIH)=4.532 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= 76 ------ stepsize= -0.0002 ----------------------- | Etotal =-21567.501 grad(E)=1.065 E(BOND)=679.897 E(ANGL)=248.854 | | E(DIHE)=2850.665 E(IMPR)=52.441 E(VDW )=1805.693 E(ELEC)=-27261.078 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=51.558 | | 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= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-21569.384 grad(E)=0.659 E(BOND)=679.040 E(ANGL)=248.009 | | E(DIHE)=2850.624 E(IMPR)=52.268 E(VDW )=1807.486 E(ELEC)=-27262.967 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=51.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21569.584 grad(E)=0.827 E(BOND)=678.839 E(ANGL)=247.738 | | E(DIHE)=2850.611 E(IMPR)=52.506 E(VDW )=1808.311 E(ELEC)=-27263.812 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=51.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.311 grad(E)=0.608 E(BOND)=678.466 E(ANGL)=247.737 | | E(DIHE)=2850.463 E(IMPR)=52.443 E(VDW )=1810.017 E(ELEC)=-27266.703 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=51.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21571.600 grad(E)=0.838 E(BOND)=678.477 E(ANGL)=247.890 | | E(DIHE)=2850.385 E(IMPR)=52.706 E(VDW )=1811.079 E(ELEC)=-27268.462 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=51.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21572.380 grad(E)=1.504 E(BOND)=678.594 E(ANGL)=248.699 | | E(DIHE)=2850.265 E(IMPR)=53.040 E(VDW )=1814.259 E(ELEC)=-27273.843 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=52.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21572.850 grad(E)=0.877 E(BOND)=678.420 E(ANGL)=248.302 | | E(DIHE)=2850.307 E(IMPR)=52.389 E(VDW )=1813.037 E(ELEC)=-27271.800 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=52.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.397 grad(E)=0.642 E(BOND)=678.287 E(ANGL)=248.448 | | E(DIHE)=2850.331 E(IMPR)=51.695 E(VDW )=1815.192 E(ELEC)=-27275.033 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=52.099 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21574.490 grad(E)=0.796 E(BOND)=678.353 E(ANGL)=248.558 | | E(DIHE)=2850.343 E(IMPR)=51.667 E(VDW )=1815.875 E(ELEC)=-27276.041 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=52.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.152 grad(E)=0.733 E(BOND)=677.981 E(ANGL)=248.154 | | E(DIHE)=2850.170 E(IMPR)=51.594 E(VDW )=1818.472 E(ELEC)=-27279.262 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=52.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.243 grad(E)=0.919 E(BOND)=677.968 E(ANGL)=248.103 | | E(DIHE)=2850.124 E(IMPR)=51.784 E(VDW )=1819.246 E(ELEC)=-27280.206 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=52.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21577.625 grad(E)=1.059 E(BOND)=678.240 E(ANGL)=247.814 | | E(DIHE)=2849.861 E(IMPR)=52.243 E(VDW )=1822.698 E(ELEC)=-27285.129 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=52.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21577.689 grad(E)=0.860 E(BOND)=678.136 E(ANGL)=247.824 | | E(DIHE)=2849.905 E(IMPR)=51.971 E(VDW )=1822.088 E(ELEC)=-27284.271 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=52.219 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.148 grad(E)=0.763 E(BOND)=678.839 E(ANGL)=247.712 | | E(DIHE)=2849.755 E(IMPR)=52.137 E(VDW )=1824.587 E(ELEC)=-27288.839 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=52.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21579.182 grad(E)=0.885 E(BOND)=679.012 E(ANGL)=247.727 | | E(DIHE)=2849.731 E(IMPR)=52.298 E(VDW )=1825.037 E(ELEC)=-27289.649 | | E(HARM)=0.000 E(CDIH)=4.419 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21580.429 grad(E)=0.920 E(BOND)=680.381 E(ANGL)=247.834 | | E(DIHE)=2849.600 E(IMPR)=52.529 E(VDW )=1828.043 E(ELEC)=-27295.560 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=52.256 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21580.464 grad(E)=0.780 E(BOND)=680.147 E(ANGL)=247.790 | | E(DIHE)=2849.617 E(IMPR)=52.364 E(VDW )=1827.613 E(ELEC)=-27294.725 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=52.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.845 grad(E)=0.529 E(BOND)=680.788 E(ANGL)=247.657 | | E(DIHE)=2849.603 E(IMPR)=52.053 E(VDW )=1829.697 E(ELEC)=-27298.408 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=52.249 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21582.095 grad(E)=0.709 E(BOND)=681.396 E(ANGL)=247.680 | | E(DIHE)=2849.603 E(IMPR)=52.144 E(VDW )=1831.055 E(ELEC)=-27300.772 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=52.247 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21583.679 grad(E)=0.657 E(BOND)=681.349 E(ANGL)=247.257 | | E(DIHE)=2849.573 E(IMPR)=52.005 E(VDW )=1833.838 E(ELEC)=-27304.376 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=52.247 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.729 grad(E)=0.782 E(BOND)=681.431 E(ANGL)=247.229 | | E(DIHE)=2849.570 E(IMPR)=52.084 E(VDW )=1834.439 E(ELEC)=-27305.141 | | E(HARM)=0.000 E(CDIH)=4.412 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21584.557 grad(E)=1.324 E(BOND)=681.053 E(ANGL)=247.163 | | E(DIHE)=2849.430 E(IMPR)=52.615 E(VDW )=1837.918 E(ELEC)=-27309.447 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=52.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21584.824 grad(E)=0.847 E(BOND)=681.089 E(ANGL)=247.126 | | E(DIHE)=2849.473 E(IMPR)=52.065 E(VDW )=1836.758 E(ELEC)=-27308.026 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=52.275 | | E(COUP)=0.000 E(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 =-21586.266 grad(E)=0.556 E(BOND)=680.827 E(ANGL)=247.088 | | E(DIHE)=2849.399 E(IMPR)=51.824 E(VDW )=1839.183 E(ELEC)=-27311.394 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=52.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21586.429 grad(E)=0.711 E(BOND)=680.864 E(ANGL)=247.175 | | E(DIHE)=2849.369 E(IMPR)=51.916 E(VDW )=1840.330 E(ELEC)=-27312.962 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=52.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21587.715 grad(E)=0.756 E(BOND)=680.755 E(ANGL)=247.109 | | E(DIHE)=2849.425 E(IMPR)=52.097 E(VDW )=1842.933 E(ELEC)=-27316.929 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=52.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21587.739 grad(E)=0.866 E(BOND)=680.781 E(ANGL)=247.126 | | E(DIHE)=2849.435 E(IMPR)=52.223 E(VDW )=1843.344 E(ELEC)=-27317.546 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=52.399 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.614 grad(E)=0.955 E(BOND)=680.813 E(ANGL)=246.961 | | E(DIHE)=2849.605 E(IMPR)=52.357 E(VDW )=1846.410 E(ELEC)=-27321.690 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=52.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21588.723 grad(E)=0.682 E(BOND)=680.742 E(ANGL)=246.961 | | E(DIHE)=2849.561 E(IMPR)=52.114 E(VDW )=1845.639 E(ELEC)=-27320.658 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=52.429 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-21589.638 grad(E)=0.468 E(BOND)=680.440 E(ANGL)=246.530 | | E(DIHE)=2849.653 E(IMPR)=51.869 E(VDW )=1847.009 E(ELEC)=-27322.111 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=52.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.961 grad(E)=0.635 E(BOND)=680.296 E(ANGL)=246.196 | | E(DIHE)=2849.760 E(IMPR)=51.920 E(VDW )=1848.456 E(ELEC)=-27323.627 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=52.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21591.218 grad(E)=0.588 E(BOND)=679.948 E(ANGL)=245.727 | | E(DIHE)=2849.751 E(IMPR)=51.672 E(VDW )=1850.848 E(ELEC)=-27326.300 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=52.351 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21591.254 grad(E)=0.696 E(BOND)=679.944 E(ANGL)=245.675 | | E(DIHE)=2849.753 E(IMPR)=51.715 E(VDW )=1851.337 E(ELEC)=-27326.840 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=52.341 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21592.047 grad(E)=1.133 E(BOND)=680.456 E(ANGL)=245.751 | | E(DIHE)=2849.821 E(IMPR)=52.130 E(VDW )=1854.382 E(ELEC)=-27331.618 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=52.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21592.187 grad(E)=0.794 E(BOND)=680.251 E(ANGL)=245.688 | | E(DIHE)=2849.800 E(IMPR)=51.771 E(VDW )=1853.526 E(ELEC)=-27330.287 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=52.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21593.341 grad(E)=0.531 E(BOND)=680.998 E(ANGL)=245.940 | | E(DIHE)=2849.915 E(IMPR)=51.532 E(VDW )=1855.842 E(ELEC)=-27334.475 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=52.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21593.411 grad(E)=0.651 E(BOND)=681.307 E(ANGL)=246.073 | | E(DIHE)=2849.953 E(IMPR)=51.601 E(VDW )=1856.574 E(ELEC)=-27335.784 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=52.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.536 grad(E)=0.568 E(BOND)=681.854 E(ANGL)=245.979 | | E(DIHE)=2849.960 E(IMPR)=51.529 E(VDW )=1858.680 E(ELEC)=-27339.342 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=52.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.709 grad(E)=0.812 E(BOND)=682.300 E(ANGL)=246.010 | | E(DIHE)=2849.967 E(IMPR)=51.714 E(VDW )=1859.899 E(ELEC)=-27341.378 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=52.077 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.311 grad(E)=1.131 E(BOND)=683.286 E(ANGL)=245.778 | | E(DIHE)=2849.938 E(IMPR)=52.016 E(VDW )=1863.263 E(ELEC)=-27346.305 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=51.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21595.553 grad(E)=0.680 E(BOND)=682.873 E(ANGL)=245.812 | | E(DIHE)=2849.946 E(IMPR)=51.590 E(VDW )=1862.082 E(ELEC)=-27344.588 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=52.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-21596.471 grad(E)=0.465 E(BOND)=682.958 E(ANGL)=245.497 | | E(DIHE)=2849.931 E(IMPR)=51.431 E(VDW )=1863.575 E(ELEC)=-27346.512 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=51.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.859 grad(E)=0.614 E(BOND)=683.288 E(ANGL)=245.264 | | E(DIHE)=2849.918 E(IMPR)=51.534 E(VDW )=1865.388 E(ELEC)=-27348.816 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=51.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21597.997 grad(E)=0.657 E(BOND)=683.624 E(ANGL)=245.259 | | E(DIHE)=2849.857 E(IMPR)=51.600 E(VDW )=1868.097 E(ELEC)=-27352.972 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=51.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21598.002 grad(E)=0.703 E(BOND)=683.669 E(ANGL)=245.271 | | E(DIHE)=2849.854 E(IMPR)=51.644 E(VDW )=1868.295 E(ELEC)=-27353.272 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=51.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21598.989 grad(E)=0.770 E(BOND)=684.046 E(ANGL)=245.676 | | E(DIHE)=2849.771 E(IMPR)=51.736 E(VDW )=1871.198 E(ELEC)=-27358.008 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=51.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21599.008 grad(E)=0.673 E(BOND)=683.972 E(ANGL)=245.608 | | E(DIHE)=2849.780 E(IMPR)=51.642 E(VDW )=1870.846 E(ELEC)=-27357.440 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=51.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21600.098 grad(E)=0.582 E(BOND)=683.640 E(ANGL)=245.704 | | E(DIHE)=2849.651 E(IMPR)=51.773 E(VDW )=1873.115 E(ELEC)=-27360.590 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=51.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.134 grad(E)=0.693 E(BOND)=683.618 E(ANGL)=245.757 | | E(DIHE)=2849.624 E(IMPR)=51.909 E(VDW )=1873.615 E(ELEC)=-27361.274 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=51.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21600.791 grad(E)=1.027 E(BOND)=682.735 E(ANGL)=245.382 | | E(DIHE)=2849.521 E(IMPR)=52.561 E(VDW )=1876.417 E(ELEC)=-27363.976 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=52.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21600.929 grad(E)=0.696 E(BOND)=682.935 E(ANGL)=245.454 | | E(DIHE)=2849.550 E(IMPR)=52.149 E(VDW )=1875.587 E(ELEC)=-27363.184 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=52.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.780 grad(E)=0.539 E(BOND)=682.159 E(ANGL)=245.034 | | E(DIHE)=2849.506 E(IMPR)=52.210 E(VDW )=1877.518 E(ELEC)=-27364.751 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=52.092 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21601.784 grad(E)=0.577 E(BOND)=682.114 E(ANGL)=245.010 | | E(DIHE)=2849.503 E(IMPR)=52.249 E(VDW )=1877.665 E(ELEC)=-27364.869 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=52.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.607 grad(E)=0.470 E(BOND)=681.829 E(ANGL)=244.922 | | E(DIHE)=2849.454 E(IMPR)=52.088 E(VDW )=1879.011 E(ELEC)=-27366.498 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=52.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21602.757 grad(E)=0.678 E(BOND)=681.758 E(ANGL)=244.932 | | E(DIHE)=2849.427 E(IMPR)=52.165 E(VDW )=1879.893 E(ELEC)=-27367.551 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=52.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.345 grad(E)=0.898 E(BOND)=682.098 E(ANGL)=245.141 | | E(DIHE)=2849.410 E(IMPR)=52.246 E(VDW )=1882.072 E(ELEC)=-27371.044 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=52.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21603.454 grad(E)=0.615 E(BOND)=681.957 E(ANGL)=245.051 | | E(DIHE)=2849.414 E(IMPR)=52.031 E(VDW )=1881.449 E(ELEC)=-27370.055 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=52.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.295 grad(E)=0.412 E(BOND)=682.154 E(ANGL)=245.067 | | E(DIHE)=2849.405 E(IMPR)=51.879 E(VDW )=1882.739 E(ELEC)=-27372.280 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=52.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21604.515 grad(E)=0.555 E(BOND)=682.481 E(ANGL)=245.182 | | E(DIHE)=2849.408 E(IMPR)=51.939 E(VDW )=1883.830 E(ELEC)=-27374.137 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=52.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.472 grad(E)=0.555 E(BOND)=682.395 E(ANGL)=244.708 | | E(DIHE)=2849.337 E(IMPR)=52.011 E(VDW )=1885.780 E(ELEC)=-27376.505 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=52.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21605.484 grad(E)=0.620 E(BOND)=682.415 E(ANGL)=244.668 | | E(DIHE)=2849.330 E(IMPR)=52.071 E(VDW )=1886.026 E(ELEC)=-27376.800 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=52.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.980 grad(E)=1.033 E(BOND)=682.600 E(ANGL)=244.141 | | E(DIHE)=2849.296 E(IMPR)=52.515 E(VDW )=1888.218 E(ELEC)=-27379.585 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=52.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21606.135 grad(E)=0.664 E(BOND)=682.486 E(ANGL)=244.277 | | E(DIHE)=2849.306 E(IMPR)=52.153 E(VDW )=1887.494 E(ELEC)=-27378.674 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=52.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.918 grad(E)=0.453 E(BOND)=682.814 E(ANGL)=244.058 | | E(DIHE)=2849.295 E(IMPR)=52.098 E(VDW )=1888.933 E(ELEC)=-27380.959 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=52.421 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21606.951 grad(E)=0.542 E(BOND)=682.938 E(ANGL)=244.027 | | E(DIHE)=2849.295 E(IMPR)=52.175 E(VDW )=1889.300 E(ELEC)=-27381.536 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=52.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.681 grad(E)=0.450 E(BOND)=683.507 E(ANGL)=244.048 | | E(DIHE)=2849.336 E(IMPR)=52.111 E(VDW )=1890.484 E(ELEC)=-27384.046 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=52.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21607.782 grad(E)=0.627 E(BOND)=683.892 E(ANGL)=244.113 | | E(DIHE)=2849.360 E(IMPR)=52.217 E(VDW )=1891.124 E(ELEC)=-27385.386 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=52.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.226 grad(E)=0.880 E(BOND)=684.791 E(ANGL)=244.137 | | E(DIHE)=2849.436 E(IMPR)=52.390 E(VDW )=1892.980 E(ELEC)=-27388.893 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=52.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21608.349 grad(E)=0.566 E(BOND)=684.463 E(ANGL)=244.104 | | E(DIHE)=2849.411 E(IMPR)=52.147 E(VDW )=1892.386 E(ELEC)=-27387.779 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=52.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.060 grad(E)=0.380 E(BOND)=684.490 E(ANGL)=243.905 | | E(DIHE)=2849.378 E(IMPR)=51.959 E(VDW )=1893.440 E(ELEC)=-27389.135 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=52.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.338 grad(E)=0.495 E(BOND)=684.713 E(ANGL)=243.802 | | E(DIHE)=2849.346 E(IMPR)=51.921 E(VDW )=1894.641 E(ELEC)=-27390.656 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=52.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.223 grad(E)=0.462 E(BOND)=684.159 E(ANGL)=243.580 | | E(DIHE)=2849.175 E(IMPR)=52.098 E(VDW )=1896.228 E(ELEC)=-27392.213 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=52.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21610.250 grad(E)=0.550 E(BOND)=684.097 E(ANGL)=243.572 | | E(DIHE)=2849.140 E(IMPR)=52.187 E(VDW )=1896.565 E(ELEC)=-27392.538 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=52.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.497 grad(E)=1.136 E(BOND)=683.876 E(ANGL)=243.743 | | E(DIHE)=2849.005 E(IMPR)=52.822 E(VDW )=1898.529 E(ELEC)=-27395.118 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=52.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21610.778 grad(E)=0.615 E(BOND)=683.909 E(ANGL)=243.633 | | E(DIHE)=2849.060 E(IMPR)=52.280 E(VDW )=1897.695 E(ELEC)=-27394.033 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=52.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.421 grad(E)=0.430 E(BOND)=683.908 E(ANGL)=243.831 | | E(DIHE)=2849.027 E(IMPR)=52.139 E(VDW )=1898.856 E(ELEC)=-27395.839 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=52.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.453 grad(E)=0.522 E(BOND)=683.946 E(ANGL)=243.910 | | E(DIHE)=2849.019 E(IMPR)=52.177 E(VDW )=1899.185 E(ELEC)=-27396.345 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=52.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.085 grad(E)=0.411 E(BOND)=683.938 E(ANGL)=244.095 | | E(DIHE)=2849.003 E(IMPR)=51.993 E(VDW )=1900.194 E(ELEC)=-27397.921 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=52.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21612.146 grad(E)=0.541 E(BOND)=683.983 E(ANGL)=244.206 | | E(DIHE)=2848.998 E(IMPR)=52.031 E(VDW )=1900.626 E(ELEC)=-27398.589 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=52.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21612.791 grad(E)=0.588 E(BOND)=683.707 E(ANGL)=244.320 | | E(DIHE)=2848.892 E(IMPR)=51.946 E(VDW )=1901.961 E(ELEC)=-27400.171 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=52.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21612.794 grad(E)=0.549 E(BOND)=683.715 E(ANGL)=244.305 | | E(DIHE)=2848.899 E(IMPR)=51.926 E(VDW )=1901.874 E(ELEC)=-27400.069 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=52.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.453 grad(E)=0.506 E(BOND)=683.366 E(ANGL)=244.175 | | E(DIHE)=2848.793 E(IMPR)=51.832 E(VDW )=1903.049 E(ELEC)=-27401.249 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=52.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21613.453 grad(E)=0.514 E(BOND)=683.362 E(ANGL)=244.175 | | E(DIHE)=2848.791 E(IMPR)=51.836 E(VDW )=1903.069 E(ELEC)=-27401.270 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=52.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.048 grad(E)=0.574 E(BOND)=683.376 E(ANGL)=243.896 | | E(DIHE)=2848.826 E(IMPR)=51.909 E(VDW )=1904.132 E(ELEC)=-27402.801 | | E(HARM)=0.000 E(CDIH)=4.527 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.049 grad(E)=0.589 E(BOND)=683.380 E(ANGL)=243.891 | | E(DIHE)=2848.827 E(IMPR)=51.919 E(VDW )=1904.161 E(ELEC)=-27402.841 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=52.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.600 grad(E)=0.504 E(BOND)=683.910 E(ANGL)=243.717 | | E(DIHE)=2848.959 E(IMPR)=51.914 E(VDW )=1905.225 E(ELEC)=-27404.935 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=52.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.603 grad(E)=0.468 E(BOND)=683.865 E(ANGL)=243.723 | | E(DIHE)=2848.950 E(IMPR)=51.890 E(VDW )=1905.150 E(ELEC)=-27404.791 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=52.100 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.114 grad(E)=0.378 E(BOND)=684.220 E(ANGL)=243.590 | | E(DIHE)=2848.986 E(IMPR)=51.953 E(VDW )=1905.678 E(ELEC)=-27406.114 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=52.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.249 grad(E)=0.572 E(BOND)=684.610 E(ANGL)=243.533 | | E(DIHE)=2849.019 E(IMPR)=52.135 E(VDW )=1906.125 E(ELEC)=-27407.220 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=52.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.620 grad(E)=0.770 E(BOND)=685.066 E(ANGL)=243.317 | | E(DIHE)=2849.010 E(IMPR)=52.331 E(VDW )=1907.009 E(ELEC)=-27408.932 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=52.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21615.702 grad(E)=0.513 E(BOND)=684.899 E(ANGL)=243.362 | | E(DIHE)=2849.012 E(IMPR)=52.137 E(VDW )=1906.743 E(ELEC)=-27408.423 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=52.077 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.239 grad(E)=0.345 E(BOND)=684.713 E(ANGL)=243.112 | | E(DIHE)=2849.015 E(IMPR)=51.952 E(VDW )=1907.209 E(ELEC)=-27408.856 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=52.051 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.406 grad(E)=0.457 E(BOND)=684.649 E(ANGL)=242.941 | | E(DIHE)=2849.021 E(IMPR)=51.911 E(VDW )=1907.659 E(ELEC)=-27409.263 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=52.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21617.047 grad(E)=0.414 E(BOND)=684.427 E(ANGL)=242.874 | | E(DIHE)=2849.031 E(IMPR)=51.944 E(VDW )=1908.277 E(ELEC)=-27410.129 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=52.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21617.060 grad(E)=0.476 E(BOND)=684.419 E(ANGL)=242.880 | | E(DIHE)=2849.034 E(IMPR)=51.991 E(VDW )=1908.382 E(ELEC)=-27410.273 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=51.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21617.459 grad(E)=0.809 E(BOND)=684.487 E(ANGL)=243.230 | | E(DIHE)=2848.968 E(IMPR)=52.408 E(VDW )=1908.977 E(ELEC)=-27411.910 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=52.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21617.531 grad(E)=0.566 E(BOND)=684.434 E(ANGL)=243.108 | | E(DIHE)=2848.986 E(IMPR)=52.173 E(VDW )=1908.807 E(ELEC)=-27411.451 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=52.000 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.089 grad(E)=0.381 E(BOND)=684.484 E(ANGL)=243.348 | | E(DIHE)=2848.961 E(IMPR)=52.181 E(VDW )=1909.196 E(ELEC)=-27412.670 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=52.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21618.109 grad(E)=0.446 E(BOND)=684.523 E(ANGL)=243.422 | | E(DIHE)=2848.956 E(IMPR)=52.240 E(VDW )=1909.287 E(ELEC)=-27412.950 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=52.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.603 grad(E)=0.378 E(BOND)=684.101 E(ANGL)=243.312 | | E(DIHE)=2848.983 E(IMPR)=52.120 E(VDW )=1909.586 E(ELEC)=-27413.206 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=52.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21618.672 grad(E)=0.529 E(BOND)=683.932 E(ANGL)=243.285 | | E(DIHE)=2849.000 E(IMPR)=52.147 E(VDW )=1909.750 E(ELEC)=-27413.342 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=52.041 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.945 grad(E)=0.748 E(BOND)=683.448 E(ANGL)=243.149 | | E(DIHE)=2848.958 E(IMPR)=52.224 E(VDW )=1910.248 E(ELEC)=-27413.581 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=52.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21619.044 grad(E)=0.461 E(BOND)=683.580 E(ANGL)=243.176 | | E(DIHE)=2848.972 E(IMPR)=52.063 E(VDW )=1910.077 E(ELEC)=-27413.501 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=52.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.465 grad(E)=0.316 E(BOND)=683.496 E(ANGL)=243.111 | | E(DIHE)=2848.895 E(IMPR)=52.069 E(VDW )=1910.309 E(ELEC)=-27413.887 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=52.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.615 grad(E)=0.421 E(BOND)=683.502 E(ANGL)=243.104 | | E(DIHE)=2848.818 E(IMPR)=52.185 E(VDW )=1910.558 E(ELEC)=-27414.290 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=52.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21620.200 grad(E)=0.383 E(BOND)=683.991 E(ANGL)=243.421 | | E(DIHE)=2848.724 E(IMPR)=52.064 E(VDW )=1910.901 E(ELEC)=-27415.872 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=52.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.230 grad(E)=0.475 E(BOND)=684.176 E(ANGL)=243.539 | | E(DIHE)=2848.699 E(IMPR)=52.080 E(VDW )=1911.001 E(ELEC)=-27416.319 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=52.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21620.565 grad(E)=0.740 E(BOND)=684.692 E(ANGL)=243.892 | | E(DIHE)=2848.564 E(IMPR)=52.275 E(VDW )=1911.393 E(ELEC)=-27418.009 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=52.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21620.652 grad(E)=0.488 E(BOND)=684.499 E(ANGL)=243.759 | | E(DIHE)=2848.605 E(IMPR)=52.084 E(VDW )=1911.268 E(ELEC)=-27417.483 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=52.092 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.137 grad(E)=0.409 E(BOND)=684.571 E(ANGL)=243.742 | | E(DIHE)=2848.532 E(IMPR)=52.149 E(VDW )=1911.495 E(ELEC)=-27418.181 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=52.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.147 grad(E)=0.470 E(BOND)=684.604 E(ANGL)=243.752 | | E(DIHE)=2848.520 E(IMPR)=52.195 E(VDW )=1911.535 E(ELEC)=-27418.300 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=52.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.498 grad(E)=0.602 E(BOND)=684.647 E(ANGL)=243.677 | | E(DIHE)=2848.452 E(IMPR)=52.275 E(VDW )=1911.690 E(ELEC)=-27418.759 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=52.080 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.520 grad(E)=0.478 E(BOND)=684.623 E(ANGL)=243.682 | | E(DIHE)=2848.465 E(IMPR)=52.197 E(VDW )=1911.659 E(ELEC)=-27418.670 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=52.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.995 grad(E)=0.357 E(BOND)=684.699 E(ANGL)=243.647 | | E(DIHE)=2848.411 E(IMPR)=52.081 E(VDW )=1911.731 E(ELEC)=-27419.117 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=52.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.035 grad(E)=0.458 E(BOND)=684.766 E(ANGL)=243.660 | | E(DIHE)=2848.392 E(IMPR)=52.107 E(VDW )=1911.761 E(ELEC)=-27419.286 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=52.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21622.470 grad(E)=0.517 E(BOND)=685.067 E(ANGL)=243.889 | | E(DIHE)=2848.310 E(IMPR)=52.070 E(VDW )=1911.842 E(ELEC)=-27420.247 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=52.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21622.472 grad(E)=0.489 E(BOND)=685.045 E(ANGL)=243.873 | | E(DIHE)=2848.315 E(IMPR)=52.057 E(VDW )=1911.838 E(ELEC)=-27420.194 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=52.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.866 grad(E)=0.481 E(BOND)=685.216 E(ANGL)=244.198 | | E(DIHE)=2848.254 E(IMPR)=52.017 E(VDW )=1911.924 E(ELEC)=-27421.018 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=51.985 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21622.870 grad(E)=0.436 E(BOND)=685.192 E(ANGL)=244.163 | | E(DIHE)=2848.259 E(IMPR)=51.996 E(VDW )=1911.916 E(ELEC)=-27420.944 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=51.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.301 grad(E)=0.294 E(BOND)=685.044 E(ANGL)=244.260 | | E(DIHE)=2848.226 E(IMPR)=51.920 E(VDW )=1911.898 E(ELEC)=-27421.126 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=51.970 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21623.374 grad(E)=0.386 E(BOND)=685.012 E(ANGL)=244.356 | | E(DIHE)=2848.209 E(IMPR)=51.957 E(VDW )=1911.891 E(ELEC)=-27421.237 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=51.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21623.870 grad(E)=0.344 E(BOND)=684.513 E(ANGL)=244.173 | | E(DIHE)=2848.186 E(IMPR)=51.834 E(VDW )=1911.751 E(ELEC)=-27420.789 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=51.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21623.906 grad(E)=0.441 E(BOND)=684.389 E(ANGL)=244.142 | | E(DIHE)=2848.180 E(IMPR)=51.836 E(VDW )=1911.705 E(ELEC)=-27420.632 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=51.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21624.052 grad(E)=0.894 E(BOND)=684.079 E(ANGL)=244.083 | | E(DIHE)=2848.213 E(IMPR)=52.021 E(VDW )=1911.555 E(ELEC)=-27420.449 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=51.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21624.214 grad(E)=0.487 E(BOND)=684.177 E(ANGL)=244.088 | | E(DIHE)=2848.198 E(IMPR)=51.778 E(VDW )=1911.616 E(ELEC)=-27420.527 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=51.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.900 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.977 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.122 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.584 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.234 E(NOE)= 2.730 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.925 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.950 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.150 E(NOE)= 1.127 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.996 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.136 E(NOE)= 0.929 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.915 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.980 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.900 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.977 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.587 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.137 E(NOE)= 0.945 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.122 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.456 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.186 E(NOE)= 1.733 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.663 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.868 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.754 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.171 ========== spectrum 1 restraint 340 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.909 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.119 E(NOE)= 0.709 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.488 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.128 E(NOE)= 0.823 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.898 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.465 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.165 E(NOE)= 1.353 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.643 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.192 E(NOE)= 1.839 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.175 E(NOE)= 1.527 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.380 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.170 E(NOE)= 1.445 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.429 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.189 E(NOE)= 1.795 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.538 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.895 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.135 E(NOE)= 0.915 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.219 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.179 E(NOE)= 1.599 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.584 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.234 E(NOE)= 2.730 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 33 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 33 of 1468 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 $RMS_NOE set to 0.266027E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.633 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.632667 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 80 N | 80 CA ) 1.405 1.458 -0.053 0.713 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186604E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 N | 15 CA | 15 C ) 105.874 111.140 -5.266 2.112 250.000 ( 17 N | 17 CA | 17 HA ) 101.331 108.051 -6.720 0.688 50.000 ( 17 HA | 17 CA | 17 C ) 103.132 108.991 -5.859 0.523 50.000 ( 30 HN | 30 N | 30 CA ) 114.075 119.237 -5.162 0.406 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.944 109.283 -5.339 0.434 50.000 ( 31 HN | 31 N | 31 CA ) 113.673 119.237 -5.564 0.472 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.995 109.283 -5.289 0.426 50.000 ( 38 HN | 38 N | 38 CA ) 113.475 119.237 -5.762 0.506 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.280 109.283 -5.004 0.381 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.644 108.724 -7.080 0.763 50.000 ( 38 HG2 | 38 CG | 38 CD ) 115.218 108.724 6.494 0.642 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.985 108.693 5.292 0.427 50.000 ( 40 N | 40 CA | 40 C ) 105.770 111.140 -5.370 2.196 250.000 ( 46 CA | 46 CB | 46 HB ) 100.073 108.278 -8.204 1.025 50.000 ( 74 HN | 74 N | 74 CA ) 114.069 119.237 -5.167 0.407 50.000 ( 80 HN | 80 N | 80 CA ) 113.541 119.237 -5.696 0.494 50.000 ( 102 CA | 102 CB | 102 CG ) 119.831 114.059 5.772 2.537 250.000 ( 102 CB | 102 CG | 102 CD ) 116.836 111.312 5.523 2.323 250.000 ( 111 CG | 111 CD | 111 HD1 ) 103.666 108.724 -5.057 0.390 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.854 109.283 -7.429 0.841 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 117.890 125.505 -7.615 0.883 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.732 125.190 -6.458 0.635 50.000 ( 123 HN | 123 N | 123 CA ) 113.685 119.237 -5.552 0.469 50.000 ( 123 CB | 123 CG | 123 HG ) 100.994 109.249 -8.254 1.038 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.057 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05730 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -174.557 180.000 -5.443 0.902 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.174 180.000 6.826 1.419 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.345 180.000 -5.655 0.974 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.999 180.000 5.001 0.762 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.723 180.000 -6.277 1.200 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.776 180.000 -5.224 0.831 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.832 180.000 6.168 1.159 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.794 180.000 -6.206 1.173 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.085 180.000 6.915 1.457 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.938 180.000 5.062 0.781 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.676 180.000 5.324 0.863 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -170.611 180.000 -9.389 2.685 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.165 180.000 6.835 1.423 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) -172.729 180.000 -7.271 1.611 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.106 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10637 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 5908 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5908 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 200936 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4475.496 grad(E)=2.674 E(BOND)=58.798 E(ANGL)=194.595 | | E(DIHE)=569.640 E(IMPR)=51.778 E(VDW )=-538.692 E(ELEC)=-4868.071 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=51.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5908 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_6.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= 5908 current= 0 HEAP: maximum use= 2698869 current use= 822672 X-PLOR: total CPU time= 1066.4900 s X-PLOR: entry time at 09:25:59 11-Sep-04 X-PLOR: exit time at 09:43:46 11-Sep-04