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 09:26:50 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_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.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_16.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3546.45 COOR>REMARK E-NOE_restraints: 66.73 COOR>REMARK E-CDIH_restraints: 5.75842 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.015174E-02 COOR>REMARK RMS-CDIH_restraints: 0.714782 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 4 27 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:33 created by user: COOR>ATOM 1 HA MET 1 1.520 -0.568 -1.978 1.00 0.00 COOR>ATOM 2 CB MET 1 2.238 1.438 -1.743 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:29 $ X-PLOR>!$RCSfile: waterrefine16.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.083000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.255000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.401000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -64.049000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.190000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.828000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1981(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 135(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2629(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 351(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 2095(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2158(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2158(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2167(MAXA= 36000) NBOND= 2123(MAXB= 36000) NTHETA= 3677(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2227(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2875(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2230(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2878(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2230(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2878(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2233(MAXA= 36000) NBOND= 2167(MAXB= 36000) NTHETA= 3699(MAXT= 36000) NGRP= 219(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2881(MAXA= 36000) NBOND= 2599(MAXB= 36000) NTHETA= 3915(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2443(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 289(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3091(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 505(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2635(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3283(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2662(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3310(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2662(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3310(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2737(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3385(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2893(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3604(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3604(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3181(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3829(MAXA= 36000) NBOND= 3231(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 751(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 563(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3913(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 4259(MAXT= 36000) NGRP= 779(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3481(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4129(MAXA= 36000) NBOND= 3431(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3490(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4138(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 854(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 888(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3871(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4461(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 3811(MAXB= 36000) NTHETA= 4521(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 3811(MAXB= 36000) NTHETA= 4521(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4720(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4528(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4428(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5068(MAXA= 36000) NBOND= 4057(MAXB= 36000) NTHETA= 4644(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4428(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5068(MAXA= 36000) NBOND= 4057(MAXB= 36000) NTHETA= 4644(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4429(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 4645(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4670(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4670(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4670(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4573(MAXA= 36000) NBOND= 3727(MAXB= 36000) NTHETA= 4479(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 4543(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4287(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4852(MAXA= 36000) NBOND= 3913(MAXB= 36000) NTHETA= 4572(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4852(MAXA= 36000) NBOND= 3913(MAXB= 36000) NTHETA= 4572(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5035(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4633(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5155(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4673(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5803(MAXA= 36000) NBOND= 4547(MAXB= 36000) NTHETA= 4889(MAXT= 36000) NGRP= 1409(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4287(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6061(MAXA= 36000) NBOND= 4719(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1495(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5476(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4780(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6124(MAXA= 36000) NBOND= 4761(MAXB= 36000) NTHETA= 4996(MAXT= 36000) NGRP= 1516(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 4854(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6346(MAXA= 36000) NBOND= 4909(MAXB= 36000) NTHETA= 5070(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5011(MAXB= 36000) NTHETA= 5121(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5011(MAXB= 36000) NTHETA= 5121(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5011(MAXB= 36000) NTHETA= 5121(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4603(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5035(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1653(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 4919(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5039(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 4919(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5039(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 4919(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5039(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 4919(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5039(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 4919(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5039(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 4919(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5039(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4607(MAXB= 36000) NTHETA= 4919(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5039(MAXB= 36000) NTHETA= 5135(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 4926(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 5142(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4629(MAXB= 36000) NTHETA= 4930(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5061(MAXB= 36000) NTHETA= 5146(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6655(MAXA= 36000) NBOND= 5115(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 5182(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 4966(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 3 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 6 atoms have been selected out of 6034 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 6034 SELRPN: 2 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 6034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 6034 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6034 SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12222 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 579386 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11845.037 grad(E)=14.703 E(BOND)=172.098 E(ANGL)=79.759 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1223.595 E(ELEC)=-14381.253 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11935.243 grad(E)=13.647 E(BOND)=175.995 E(ANGL)=85.555 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1215.281 E(ELEC)=-14472.838 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-12101.498 grad(E)=12.951 E(BOND)=276.006 E(ANGL)=231.666 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1182.472 E(ELEC)=-14852.405 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12284.975 grad(E)=12.017 E(BOND)=412.472 E(ANGL)=146.683 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1159.947 E(ELEC)=-15064.840 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12369.288 grad(E)=12.268 E(BOND)=680.148 E(ANGL)=90.901 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1133.995 E(ELEC)=-15335.096 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12624.027 grad(E)=11.945 E(BOND)=727.297 E(ANGL)=93.389 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1137.781 E(ELEC)=-15643.257 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12785.694 grad(E)=13.370 E(BOND)=1060.851 E(ANGL)=115.241 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1159.131 E(ELEC)=-16181.681 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13211.822 grad(E)=15.419 E(BOND)=897.113 E(ANGL)=175.776 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1212.077 E(ELEC)=-16557.552 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13212.000 grad(E)=15.567 E(BOND)=896.847 E(ANGL)=181.728 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1213.826 E(ELEC)=-16565.164 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13651.386 grad(E)=14.011 E(BOND)=874.955 E(ANGL)=179.140 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1263.624 E(ELEC)=-17029.869 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13654.583 grad(E)=13.640 E(BOND)=864.947 E(ANGL)=157.784 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1257.426 E(ELEC)=-16995.504 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13820.436 grad(E)=12.520 E(BOND)=602.157 E(ANGL)=131.652 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1244.476 E(ELEC)=-16859.483 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13827.698 grad(E)=11.993 E(BOND)=634.814 E(ANGL)=113.156 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1246.342 E(ELEC)=-16882.773 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13902.272 grad(E)=11.590 E(BOND)=538.139 E(ANGL)=94.643 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1242.342 E(ELEC)=-16838.160 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13923.907 grad(E)=11.901 E(BOND)=475.464 E(ANGL)=98.650 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1239.193 E(ELEC)=-16797.977 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13987.534 grad(E)=12.196 E(BOND)=400.390 E(ANGL)=190.213 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1221.156 E(ELEC)=-16860.057 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13991.799 grad(E)=11.832 E(BOND)=412.283 E(ANGL)=158.317 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1224.474 E(ELEC)=-16847.637 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-14091.561 grad(E)=11.701 E(BOND)=359.902 E(ANGL)=154.837 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1218.361 E(ELEC)=-16885.424 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-14201.570 grad(E)=12.601 E(BOND)=347.693 E(ANGL)=159.038 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1213.481 E(ELEC)=-16982.546 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14459.085 grad(E)=12.758 E(BOND)=483.611 E(ANGL)=126.431 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1183.272 E(ELEC)=-17313.162 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14472.274 grad(E)=13.370 E(BOND)=551.505 E(ANGL)=143.692 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1179.954 E(ELEC)=-17408.188 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579926 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14510.391 grad(E)=13.935 E(BOND)=1000.336 E(ANGL)=183.272 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1144.325 E(ELEC)=-17899.088 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-14619.517 grad(E)=11.687 E(BOND)=738.328 E(ANGL)=99.537 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1156.220 E(ELEC)=-17674.366 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14666.070 grad(E)=11.493 E(BOND)=669.356 E(ANGL)=96.929 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1152.189 E(ELEC)=-17645.308 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-14694.649 grad(E)=11.816 E(BOND)=593.985 E(ANGL)=103.431 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1146.314 E(ELEC)=-17599.144 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14752.655 grad(E)=11.942 E(BOND)=476.248 E(ANGL)=148.023 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1149.153 E(ELEC)=-17586.843 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14755.960 grad(E)=11.682 E(BOND)=494.364 E(ANGL)=129.513 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1148.466 E(ELEC)=-17589.066 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14829.630 grad(E)=11.555 E(BOND)=411.160 E(ANGL)=140.944 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1159.886 E(ELEC)=-17602.385 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0008 ----------------------- | Etotal =-14872.816 grad(E)=12.152 E(BOND)=332.963 E(ANGL)=176.780 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1180.332 E(ELEC)=-17623.656 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-15042.958 grad(E)=11.872 E(BOND)=415.584 E(ANGL)=137.932 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1213.136 E(ELEC)=-17870.374 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-15059.276 grad(E)=12.592 E(BOND)=492.568 E(ANGL)=148.231 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1234.757 E(ELEC)=-17995.595 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-15162.118 grad(E)=13.105 E(BOND)=559.940 E(ANGL)=141.372 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1285.380 E(ELEC)=-18209.573 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-15177.872 grad(E)=12.252 E(BOND)=527.394 E(ANGL)=114.428 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1269.111 E(ELEC)=-18149.569 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-15252.342 grad(E)=11.939 E(BOND)=643.159 E(ANGL)=133.173 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1289.092 E(ELEC)=-18378.531 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-15257.187 grad(E)=11.628 E(BOND)=611.768 E(ANGL)=118.675 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1284.586 E(ELEC)=-18332.979 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-15299.216 grad(E)=11.484 E(BOND)=619.381 E(ANGL)=110.077 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1295.432 E(ELEC)=-18384.870 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15304.950 grad(E)=11.720 E(BOND)=627.620 E(ANGL)=117.712 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1301.715 E(ELEC)=-18412.761 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-15371.063 grad(E)=11.525 E(BOND)=519.314 E(ANGL)=119.512 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1298.053 E(ELEC)=-18368.705 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15384.080 grad(E)=11.627 E(BOND)=474.180 E(ANGL)=123.145 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1296.424 E(ELEC)=-18338.593 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0009 ----------------------- | Etotal =-15397.651 grad(E)=13.077 E(BOND)=463.286 E(ANGL)=201.555 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1303.890 E(ELEC)=-18427.146 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- 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 6034 X-PLOR> vector do (refx=x) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 580672 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 =-15397.651 grad(E)=13.077 E(BOND)=463.286 E(ANGL)=201.555 | | E(DIHE)=943.846 E(IMPR)=44.429 E(VDW )=1303.890 E(ELEC)=-18427.146 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15410.598 grad(E)=12.817 E(BOND)=456.148 E(ANGL)=198.028 | | E(DIHE)=943.788 E(IMPR)=44.173 E(VDW )=1302.189 E(ELEC)=-18427.194 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=66.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15515.379 grad(E)=10.524 E(BOND)=399.731 E(ANGL)=169.765 | | E(DIHE)=943.260 E(IMPR)=41.937 E(VDW )=1287.125 E(ELEC)=-18427.625 | | E(HARM)=0.046 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=65.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15726.550 grad(E)=5.368 E(BOND)=319.915 E(ANGL)=119.133 | | E(DIHE)=940.910 E(IMPR)=33.577 E(VDW )=1224.963 E(ELEC)=-18429.561 | | E(HARM)=1.146 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=60.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15820.434 grad(E)=4.103 E(BOND)=322.849 E(ANGL)=112.334 | | E(DIHE)=939.440 E(IMPR)=26.265 E(VDW )=1181.767 E(ELEC)=-18462.536 | | E(HARM)=1.644 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=55.341 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-15910.356 grad(E)=6.011 E(BOND)=413.102 E(ANGL)=113.049 | | E(DIHE)=936.135 E(IMPR)=17.569 E(VDW )=1095.256 E(ELEC)=-18537.033 | | E(HARM)=4.119 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=44.248 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-16077.713 grad(E)=5.553 E(BOND)=505.305 E(ANGL)=159.097 | | E(DIHE)=930.860 E(IMPR)=20.653 E(VDW )=976.512 E(ELEC)=-18716.619 | | E(HARM)=12.076 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=27.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16078.653 grad(E)=5.102 E(BOND)=491.850 E(ANGL)=152.223 | | E(DIHE)=931.225 E(IMPR)=20.235 E(VDW )=983.683 E(ELEC)=-18704.108 | | E(HARM)=11.319 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=28.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-16193.730 grad(E)=4.672 E(BOND)=497.953 E(ANGL)=170.396 | | E(DIHE)=925.906 E(IMPR)=25.106 E(VDW )=912.871 E(ELEC)=-18775.040 | | E(HARM)=21.184 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=19.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16193.916 grad(E)=4.833 E(BOND)=501.286 E(ANGL)=171.973 | | E(DIHE)=925.686 E(IMPR)=25.391 E(VDW )=910.264 E(ELEC)=-18777.995 | | E(HARM)=21.693 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=18.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-16300.984 grad(E)=4.395 E(BOND)=422.711 E(ANGL)=191.036 | | E(DIHE)=921.547 E(IMPR)=32.086 E(VDW )=865.174 E(ELEC)=-18788.543 | | E(HARM)=32.643 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=13.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16304.680 grad(E)=4.994 E(BOND)=418.514 E(ANGL)=198.954 | | E(DIHE)=920.652 E(IMPR)=33.889 E(VDW )=856.254 E(ELEC)=-18790.787 | | E(HARM)=35.572 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=12.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-16362.691 grad(E)=6.107 E(BOND)=398.211 E(ANGL)=231.964 | | E(DIHE)=916.783 E(IMPR)=42.099 E(VDW )=809.598 E(ELEC)=-18829.146 | | E(HARM)=51.010 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=10.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0002 ----------------------- | Etotal =-16379.675 grad(E)=3.816 E(BOND)=375.894 E(ANGL)=216.963 | | E(DIHE)=918.001 E(IMPR)=39.220 E(VDW )=823.752 E(ELEC)=-18816.883 | | E(HARM)=45.573 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=10.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16444.392 grad(E)=2.702 E(BOND)=346.891 E(ANGL)=226.864 | | E(DIHE)=916.115 E(IMPR)=43.805 E(VDW )=799.958 E(ELEC)=-18847.567 | | E(HARM)=55.049 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=9.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-16463.695 grad(E)=3.764 E(BOND)=346.588 E(ANGL)=243.599 | | E(DIHE)=914.452 E(IMPR)=48.605 E(VDW )=780.098 E(ELEC)=-18875.533 | | E(HARM)=65.050 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=8.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16532.404 grad(E)=4.226 E(BOND)=347.743 E(ANGL)=244.975 | | E(DIHE)=911.427 E(IMPR)=57.275 E(VDW )=751.682 E(ELEC)=-18943.430 | | E(HARM)=86.786 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-16534.191 grad(E)=3.610 E(BOND)=339.792 E(ANGL)=242.565 | | E(DIHE)=911.830 E(IMPR)=55.980 E(VDW )=755.220 E(ELEC)=-18934.154 | | E(HARM)=83.481 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=8.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16606.194 grad(E)=3.263 E(BOND)=360.700 E(ANGL)=245.636 | | E(DIHE)=908.751 E(IMPR)=60.795 E(VDW )=737.437 E(ELEC)=-19036.038 | | E(HARM)=104.279 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16607.168 grad(E)=3.663 E(BOND)=369.031 E(ANGL)=247.895 | | E(DIHE)=908.360 E(IMPR)=61.524 E(VDW )=735.419 E(ELEC)=-19049.364 | | E(HARM)=107.301 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=8.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16674.833 grad(E)=3.354 E(BOND)=431.604 E(ANGL)=244.433 | | E(DIHE)=906.396 E(IMPR)=62.839 E(VDW )=727.518 E(ELEC)=-19189.922 | | E(HARM)=128.285 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=8.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16675.182 grad(E)=3.118 E(BOND)=423.965 E(ANGL)=243.652 | | E(DIHE)=906.521 E(IMPR)=62.697 E(VDW )=727.928 E(ELEC)=-19180.481 | | E(HARM)=126.737 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=8.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16728.101 grad(E)=3.002 E(BOND)=440.614 E(ANGL)=224.844 | | E(DIHE)=905.471 E(IMPR)=61.397 E(VDW )=727.447 E(ELEC)=-19241.903 | | E(HARM)=140.305 E(CDIH)=4.200 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16728.420 grad(E)=3.244 E(BOND)=444.839 E(ANGL)=224.283 | | E(DIHE)=905.387 E(IMPR)=61.332 E(VDW )=727.485 E(ELEC)=-19247.064 | | E(HARM)=141.547 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=9.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16792.381 grad(E)=2.925 E(BOND)=446.489 E(ANGL)=216.568 | | E(DIHE)=904.151 E(IMPR)=59.740 E(VDW )=730.228 E(ELEC)=-19321.098 | | E(HARM)=158.065 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=10.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16795.035 grad(E)=3.564 E(BOND)=455.273 E(ANGL)=218.028 | | E(DIHE)=903.885 E(IMPR)=59.590 E(VDW )=731.260 E(ELEC)=-19339.566 | | E(HARM)=162.654 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=11.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16854.776 grad(E)=3.565 E(BOND)=427.889 E(ANGL)=224.415 | | E(DIHE)=903.194 E(IMPR)=58.175 E(VDW )=740.211 E(ELEC)=-19409.801 | | E(HARM)=185.011 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=12.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-16855.458 grad(E)=3.212 E(BOND)=426.279 E(ANGL)=222.364 | | E(DIHE)=903.241 E(IMPR)=58.174 E(VDW )=739.191 E(ELEC)=-19403.061 | | E(HARM)=182.654 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=12.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16903.722 grad(E)=2.871 E(BOND)=386.368 E(ANGL)=214.162 | | E(DIHE)=902.707 E(IMPR)=55.481 E(VDW )=747.284 E(ELEC)=-19422.371 | | E(HARM)=196.410 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=13.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16903.723 grad(E)=2.878 E(BOND)=386.353 E(ANGL)=214.168 | | E(DIHE)=902.706 E(IMPR)=55.476 E(VDW )=747.308 E(ELEC)=-19422.421 | | E(HARM)=196.449 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=13.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16943.190 grad(E)=2.632 E(BOND)=371.270 E(ANGL)=212.937 | | E(DIHE)=901.759 E(IMPR)=54.262 E(VDW )=757.359 E(ELEC)=-19464.470 | | E(HARM)=206.775 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=14.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16943.193 grad(E)=2.653 E(BOND)=371.372 E(ANGL)=212.994 | | E(DIHE)=901.751 E(IMPR)=54.255 E(VDW )=757.446 E(ELEC)=-19464.810 | | E(HARM)=206.865 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=14.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16983.649 grad(E)=2.480 E(BOND)=367.978 E(ANGL)=208.462 | | E(DIHE)=900.564 E(IMPR)=53.557 E(VDW )=767.794 E(ELEC)=-19516.668 | | E(HARM)=217.603 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=13.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16985.044 grad(E)=2.975 E(BOND)=372.651 E(ANGL)=209.041 | | E(DIHE)=900.304 E(IMPR)=53.479 E(VDW )=770.253 E(ELEC)=-19528.250 | | E(HARM)=220.191 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=13.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-17035.358 grad(E)=2.513 E(BOND)=377.912 E(ANGL)=200.951 | | E(DIHE)=898.257 E(IMPR)=53.713 E(VDW )=778.125 E(ELEC)=-19598.390 | | E(HARM)=236.322 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=13.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17037.429 grad(E)=3.055 E(BOND)=385.701 E(ANGL)=201.908 | | E(DIHE)=897.771 E(IMPR)=53.914 E(VDW )=780.361 E(ELEC)=-19615.931 | | E(HARM)=240.705 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=13.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-17078.428 grad(E)=3.318 E(BOND)=429.997 E(ANGL)=216.801 | | E(DIHE)=895.429 E(IMPR)=54.449 E(VDW )=788.732 E(ELEC)=-19743.879 | | E(HARM)=262.465 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=13.485 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17080.482 grad(E)=2.681 E(BOND)=415.646 E(ANGL)=212.089 | | E(DIHE)=895.833 E(IMPR)=54.223 E(VDW )=787.001 E(ELEC)=-19720.863 | | E(HARM)=258.272 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=13.467 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-17116.399 grad(E)=2.410 E(BOND)=431.333 E(ANGL)=214.593 | | E(DIHE)=894.763 E(IMPR)=53.817 E(VDW )=794.401 E(ELEC)=-19791.303 | | E(HARM)=270.179 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=13.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17116.686 grad(E)=2.628 E(BOND)=435.254 E(ANGL)=215.393 | | E(DIHE)=894.662 E(IMPR)=53.809 E(VDW )=795.189 E(ELEC)=-19798.187 | | E(HARM)=271.426 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=13.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.112 grad(E)=2.710 E(BOND)=435.254 E(ANGL)=215.393 | | E(DIHE)=894.662 E(IMPR)=53.809 E(VDW )=795.189 E(ELEC)=-19798.187 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=13.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17396.943 grad(E)=2.136 E(BOND)=426.621 E(ANGL)=212.791 | | E(DIHE)=894.495 E(IMPR)=53.909 E(VDW )=794.974 E(ELEC)=-19795.423 | | E(HARM)=0.005 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=13.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17409.480 grad(E)=2.133 E(BOND)=412.152 E(ANGL)=206.458 | | E(DIHE)=893.948 E(IMPR)=54.254 E(VDW )=794.333 E(ELEC)=-19786.376 | | E(HARM)=0.098 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=13.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17429.861 grad(E)=1.611 E(BOND)=393.667 E(ANGL)=200.962 | | E(DIHE)=893.575 E(IMPR)=54.368 E(VDW )=793.691 E(ELEC)=-19781.681 | | E(HARM)=0.265 E(CDIH)=2.311 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17438.131 grad(E)=2.421 E(BOND)=382.925 E(ANGL)=197.631 | | E(DIHE)=893.161 E(IMPR)=54.618 E(VDW )=793.157 E(ELEC)=-19776.252 | | E(HARM)=0.654 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=12.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-17469.741 grad(E)=2.163 E(BOND)=363.598 E(ANGL)=198.827 | | E(DIHE)=892.747 E(IMPR)=55.763 E(VDW )=789.070 E(ELEC)=-19788.644 | | E(HARM)=2.021 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=12.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17470.100 grad(E)=2.407 E(BOND)=363.335 E(ANGL)=200.030 | | E(DIHE)=892.705 E(IMPR)=55.940 E(VDW )=788.656 E(ELEC)=-19790.117 | | E(HARM)=2.250 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=12.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17497.314 grad(E)=2.476 E(BOND)=365.736 E(ANGL)=207.814 | | E(DIHE)=891.367 E(IMPR)=58.025 E(VDW )=780.255 E(ELEC)=-19822.382 | | E(HARM)=5.268 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=12.870 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-17497.840 grad(E)=2.156 E(BOND)=363.025 E(ANGL)=205.769 | | E(DIHE)=891.523 E(IMPR)=57.724 E(VDW )=781.175 E(ELEC)=-19818.468 | | E(HARM)=4.814 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=12.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17521.393 grad(E)=1.978 E(BOND)=386.196 E(ANGL)=212.769 | | E(DIHE)=890.500 E(IMPR)=59.635 E(VDW )=779.163 E(ELEC)=-19872.410 | | E(HARM)=7.738 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=12.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17521.476 grad(E)=2.098 E(BOND)=388.672 E(ANGL)=213.466 | | E(DIHE)=890.437 E(IMPR)=59.770 E(VDW )=779.066 E(ELEC)=-19875.820 | | E(HARM)=7.955 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=12.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17546.730 grad(E)=2.047 E(BOND)=418.019 E(ANGL)=221.972 | | E(DIHE)=889.414 E(IMPR)=62.685 E(VDW )=782.430 E(ELEC)=-19947.490 | | E(HARM)=11.792 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=12.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17547.155 grad(E)=2.328 E(BOND)=424.730 E(ANGL)=223.871 | | E(DIHE)=889.266 E(IMPR)=63.146 E(VDW )=783.001 E(ELEC)=-19958.100 | | E(HARM)=12.454 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=12.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17576.259 grad(E)=2.091 E(BOND)=440.358 E(ANGL)=229.975 | | E(DIHE)=887.423 E(IMPR)=65.951 E(VDW )=788.558 E(ELEC)=-20021.561 | | E(HARM)=18.430 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=12.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17576.757 grad(E)=2.378 E(BOND)=445.285 E(ANGL)=231.786 | | E(DIHE)=887.153 E(IMPR)=66.403 E(VDW )=789.498 E(ELEC)=-20031.098 | | E(HARM)=19.473 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=12.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17609.586 grad(E)=2.318 E(BOND)=444.094 E(ANGL)=247.177 | | E(DIHE)=885.120 E(IMPR)=69.157 E(VDW )=797.973 E(ELEC)=-20096.141 | | E(HARM)=28.356 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=11.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17609.978 grad(E)=2.583 E(BOND)=446.442 E(ANGL)=249.825 | | E(DIHE)=884.881 E(IMPR)=69.517 E(VDW )=799.102 E(ELEC)=-20104.142 | | E(HARM)=29.606 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=11.471 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17648.965 grad(E)=2.415 E(BOND)=428.728 E(ANGL)=269.887 | | E(DIHE)=883.055 E(IMPR)=71.737 E(VDW )=808.393 E(ELEC)=-20168.400 | | E(HARM)=41.964 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=11.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17650.212 grad(E)=2.874 E(BOND)=429.714 E(ANGL)=275.561 | | E(DIHE)=882.688 E(IMPR)=72.259 E(VDW )=810.577 E(ELEC)=-20182.274 | | E(HARM)=44.990 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=11.166 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17693.840 grad(E)=2.656 E(BOND)=397.350 E(ANGL)=289.468 | | E(DIHE)=880.353 E(IMPR)=73.448 E(VDW )=821.789 E(ELEC)=-20235.974 | | E(HARM)=64.076 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=11.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17694.173 grad(E)=2.891 E(BOND)=396.884 E(ANGL)=291.549 | | E(DIHE)=880.142 E(IMPR)=73.587 E(VDW )=822.974 E(ELEC)=-20241.177 | | E(HARM)=66.125 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=11.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17743.839 grad(E)=2.763 E(BOND)=379.487 E(ANGL)=299.406 | | E(DIHE)=878.123 E(IMPR)=73.167 E(VDW )=840.890 E(ELEC)=-20320.714 | | E(HARM)=91.194 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=11.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17744.638 grad(E)=3.134 E(BOND)=381.476 E(ANGL)=301.577 | | E(DIHE)=877.843 E(IMPR)=73.155 E(VDW )=843.699 E(ELEC)=-20332.382 | | E(HARM)=95.256 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=11.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17794.249 grad(E)=3.130 E(BOND)=395.152 E(ANGL)=298.918 | | E(DIHE)=876.330 E(IMPR)=71.105 E(VDW )=871.589 E(ELEC)=-20453.959 | | E(HARM)=129.466 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=13.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17794.263 grad(E)=3.078 E(BOND)=394.318 E(ANGL)=298.821 | | E(DIHE)=876.355 E(IMPR)=71.132 E(VDW )=871.093 E(ELEC)=-20451.899 | | E(HARM)=128.837 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=13.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17844.026 grad(E)=2.712 E(BOND)=413.728 E(ANGL)=282.624 | | E(DIHE)=874.261 E(IMPR)=68.819 E(VDW )=901.833 E(ELEC)=-20568.360 | | E(HARM)=165.550 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=14.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17844.088 grad(E)=2.807 E(BOND)=415.655 E(ANGL)=282.379 | | E(DIHE)=874.188 E(IMPR)=68.748 E(VDW )=903.022 E(ELEC)=-20572.669 | | E(HARM)=167.008 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=14.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17879.855 grad(E)=2.943 E(BOND)=456.474 E(ANGL)=266.746 | | E(DIHE)=872.121 E(IMPR)=66.143 E(VDW )=926.953 E(ELEC)=-20686.924 | | E(HARM)=199.861 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=16.062 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17880.502 grad(E)=2.578 E(BOND)=448.115 E(ANGL)=267.729 | | E(DIHE)=872.353 E(IMPR)=66.408 E(VDW )=924.007 E(ELEC)=-20673.397 | | E(HARM)=195.776 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=15.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17912.852 grad(E)=2.126 E(BOND)=470.628 E(ANGL)=255.925 | | E(DIHE)=871.422 E(IMPR)=64.923 E(VDW )=937.265 E(ELEC)=-20752.109 | | E(HARM)=219.945 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=16.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17912.970 grad(E)=2.255 E(BOND)=473.481 E(ANGL)=255.542 | | E(DIHE)=871.369 E(IMPR)=64.844 E(VDW )=938.167 E(ELEC)=-20757.191 | | E(HARM)=221.577 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=16.537 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17938.351 grad(E)=2.199 E(BOND)=460.523 E(ANGL)=242.567 | | E(DIHE)=870.009 E(IMPR)=64.083 E(VDW )=948.980 E(ELEC)=-20785.675 | | E(HARM)=241.122 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=17.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17938.355 grad(E)=2.229 E(BOND)=460.591 E(ANGL)=242.459 | | E(DIHE)=869.991 E(IMPR)=64.075 E(VDW )=949.135 E(ELEC)=-20786.065 | | E(HARM)=241.399 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=17.092 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17965.005 grad(E)=1.987 E(BOND)=429.893 E(ANGL)=236.815 | | E(DIHE)=868.241 E(IMPR)=64.052 E(VDW )=962.178 E(ELEC)=-20806.614 | | E(HARM)=259.826 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=17.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17965.151 grad(E)=2.139 E(BOND)=428.771 E(ANGL)=236.817 | | E(DIHE)=868.107 E(IMPR)=64.072 E(VDW )=963.269 E(ELEC)=-20808.259 | | E(HARM)=261.361 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=17.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17982.812 grad(E)=2.313 E(BOND)=403.049 E(ANGL)=239.525 | | E(DIHE)=866.724 E(IMPR)=64.800 E(VDW )=976.337 E(ELEC)=-20832.953 | | E(HARM)=278.757 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=18.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17984.340 grad(E)=1.744 E(BOND)=404.719 E(ANGL)=237.929 | | E(DIHE)=867.023 E(IMPR)=64.590 E(VDW )=973.337 E(ELEC)=-20827.500 | | E(HARM)=274.790 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=18.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-18000.481 grad(E)=1.546 E(BOND)=397.689 E(ANGL)=234.134 | | E(DIHE)=865.979 E(IMPR)=65.024 E(VDW )=976.870 E(ELEC)=-20843.241 | | E(HARM)=282.549 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=17.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18001.682 grad(E)=2.001 E(BOND)=398.455 E(ANGL)=233.690 | | E(DIHE)=865.609 E(IMPR)=65.219 E(VDW )=978.236 E(ELEC)=-20848.884 | | E(HARM)=285.435 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=17.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-18023.535 grad(E)=1.536 E(BOND)=412.108 E(ANGL)=236.011 | | E(DIHE)=863.611 E(IMPR)=66.321 E(VDW )=978.815 E(ELEC)=-20894.929 | | E(HARM)=294.821 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=16.761 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92852 -37.11117 -3.86848 velocity [A/ps] : 0.00655 -0.01643 0.01695 ang. mom. [amu A/ps] :-154931.57925-101946.04704 -69084.31333 kin. ener. [Kcal/mol] : 0.21627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92852 -37.11117 -3.86848 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)=-16526.137 E(kin)=1792.218 temperature=99.645 | | Etotal =-18318.356 grad(E)=1.636 E(BOND)=412.108 E(ANGL)=236.011 | | E(DIHE)=863.611 E(IMPR)=66.321 E(VDW )=978.815 E(ELEC)=-20894.929 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=16.761 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14861.206 E(kin)=1579.214 temperature=87.802 | | Etotal =-16440.420 grad(E)=16.245 E(BOND)=982.762 E(ANGL)=615.896 | | E(DIHE)=857.666 E(IMPR)=89.798 E(VDW )=961.036 E(ELEC)=-20550.843 | | E(HARM)=577.618 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=20.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15494.731 E(kin)=1529.437 temperature=85.035 | | Etotal =-17024.167 grad(E)=13.362 E(BOND)=774.159 E(ANGL)=513.785 | | E(DIHE)=859.534 E(IMPR)=80.111 E(VDW )=1013.572 E(ELEC)=-20727.140 | | E(HARM)=437.650 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=19.545 | | 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)=526.204 E(kin)=179.279 temperature=9.968 | | Etotal =432.823 grad(E)=2.307 E(BOND)=102.049 E(ANGL)=88.877 | | E(DIHE)=1.459 E(IMPR)=7.501 E(VDW )=37.844 E(ELEC)=138.719 | | E(HARM)=196.015 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=1.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15082.919 E(kin)=1821.980 temperature=101.300 | | Etotal =-16904.898 grad(E)=15.355 E(BOND)=781.973 E(ANGL)=613.894 | | E(DIHE)=860.978 E(IMPR)=87.164 E(VDW )=1071.789 E(ELEC)=-20869.122 | | E(HARM)=517.985 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=24.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14934.342 E(kin)=1843.802 temperature=102.513 | | Etotal =-16778.144 grad(E)=14.621 E(BOND)=824.783 E(ANGL)=588.995 | | E(DIHE)=856.937 E(IMPR)=92.501 E(VDW )=1022.609 E(ELEC)=-20770.359 | | E(HARM)=579.658 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=21.569 | | 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)=76.847 E(kin)=125.865 temperature=6.998 | | Etotal =148.601 grad(E)=1.510 E(BOND)=91.528 E(ANGL)=64.060 | | E(DIHE)=2.060 E(IMPR)=3.161 E(VDW )=38.086 E(ELEC)=119.987 | | E(HARM)=35.922 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15214.536 E(kin)=1686.619 temperature=93.774 | | Etotal =-16901.156 grad(E)=13.992 E(BOND)=799.471 E(ANGL)=551.390 | | E(DIHE)=858.236 E(IMPR)=86.306 E(VDW )=1018.091 E(ELEC)=-20748.750 | | E(HARM)=508.654 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=20.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=468.943 E(kin)=220.676 temperature=12.269 | | Etotal =346.180 grad(E)=2.049 E(BOND)=100.182 E(ANGL)=86.113 | | E(DIHE)=2.207 E(IMPR)=8.456 E(VDW )=38.233 E(ELEC)=131.480 | | E(HARM)=157.790 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15105.172 E(kin)=1880.132 temperature=104.533 | | Etotal =-16985.304 grad(E)=13.437 E(BOND)=752.154 E(ANGL)=504.349 | | E(DIHE)=874.566 E(IMPR)=85.225 E(VDW )=981.323 E(ELEC)=-20755.760 | | E(HARM)=543.046 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=23.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15092.201 E(kin)=1804.140 temperature=100.308 | | Etotal =-16896.340 grad(E)=14.227 E(BOND)=804.543 E(ANGL)=565.853 | | E(DIHE)=866.861 E(IMPR)=84.782 E(VDW )=1027.696 E(ELEC)=-20802.830 | | E(HARM)=528.409 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=23.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.291 E(kin)=102.490 temperature=5.698 | | Etotal =98.770 grad(E)=1.258 E(BOND)=85.392 E(ANGL)=47.083 | | E(DIHE)=5.257 E(IMPR)=1.787 E(VDW )=23.936 E(ELEC)=39.440 | | E(HARM)=12.820 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=1.760 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15173.758 E(kin)=1725.793 temperature=95.952 | | Etotal =-16899.551 grad(E)=14.070 E(BOND)=801.162 E(ANGL)=556.211 | | E(DIHE)=861.111 E(IMPR)=85.798 E(VDW )=1021.293 E(ELEC)=-20766.777 | | E(HARM)=515.239 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=387.323 E(kin)=197.575 temperature=10.985 | | Etotal =288.359 grad(E)=1.827 E(BOND)=95.537 E(ANGL)=75.691 | | E(DIHE)=5.384 E(IMPR)=7.018 E(VDW )=34.438 E(ELEC)=112.663 | | E(HARM)=129.383 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=2.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15144.490 E(kin)=1736.684 temperature=96.557 | | Etotal =-16881.174 grad(E)=14.403 E(BOND)=803.013 E(ANGL)=546.061 | | E(DIHE)=874.567 E(IMPR)=84.511 E(VDW )=1045.775 E(ELEC)=-20789.061 | | E(HARM)=535.948 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=14.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15143.427 E(kin)=1803.328 temperature=100.263 | | Etotal =-16946.755 grad(E)=14.165 E(BOND)=784.901 E(ANGL)=542.183 | | E(DIHE)=874.246 E(IMPR)=84.073 E(VDW )=1011.558 E(ELEC)=-20802.611 | | E(HARM)=534.600 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=19.784 | | 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)=14.913 E(kin)=72.207 temperature=4.015 | | Etotal =67.417 grad(E)=0.688 E(BOND)=64.375 E(ANGL)=27.514 | | E(DIHE)=1.073 E(IMPR)=1.910 E(VDW )=17.054 E(ELEC)=38.400 | | E(HARM)=6.950 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=2.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15166.175 E(kin)=1745.177 temperature=97.029 | | Etotal =-16911.352 grad(E)=14.094 E(BOND)=797.096 E(ANGL)=552.704 | | E(DIHE)=864.394 E(IMPR)=85.367 E(VDW )=1018.859 E(ELEC)=-20775.735 | | E(HARM)=520.079 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=21.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=335.771 E(kin)=178.066 temperature=9.900 | | Etotal =252.818 grad(E)=1.620 E(BOND)=89.057 E(ANGL)=67.253 | | E(DIHE)=7.374 E(IMPR)=6.198 E(VDW )=31.305 E(ELEC)=100.644 | | E(HARM)=112.416 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=2.354 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92890 -37.10865 -3.87052 velocity [A/ps] : -0.00050 0.01305 0.01521 ang. mom. [amu A/ps] : 131783.62219 116777.00182 -35041.28014 kin. ener. [Kcal/mol] : 0.14493 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92890 -37.10865 -3.87052 velocity [A/ps] : 0.01923 -0.00646 -0.00947 ang. mom. [amu A/ps] : 78632.56670 -77156.82013 6822.84305 kin. ener. [Kcal/mol] : 0.18065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92890 -37.10865 -3.87052 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)=-13807.069 E(kin)=3610.053 temperature=200.714 | | Etotal =-17417.122 grad(E)=14.154 E(BOND)=803.013 E(ANGL)=546.061 | | E(DIHE)=874.567 E(IMPR)=84.511 E(VDW )=1045.775 E(ELEC)=-20789.061 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=14.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11398.134 E(kin)=3385.085 temperature=188.206 | | Etotal =-14783.219 grad(E)=23.807 E(BOND)=1581.494 E(ANGL)=1007.131 | | E(DIHE)=873.831 E(IMPR)=100.462 E(VDW )=950.266 E(ELEC)=-20401.305 | | E(HARM)=1071.615 E(CDIH)=10.583 E(NCS )=0.000 E(NOE )=22.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12346.477 E(kin)=3204.276 temperature=178.153 | | Etotal =-15550.753 grad(E)=21.186 E(BOND)=1305.377 E(ANGL)=884.306 | | E(DIHE)=873.180 E(IMPR)=91.691 E(VDW )=1059.617 E(ELEC)=-20639.310 | | E(HARM)=844.216 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=779.167 E(kin)=231.175 temperature=12.853 | | Etotal =652.159 grad(E)=1.885 E(BOND)=140.100 E(ANGL)=112.073 | | E(DIHE)=3.036 E(IMPR)=6.291 E(VDW )=55.475 E(ELEC)=144.763 | | E(HARM)=368.310 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11573.342 E(kin)=3618.412 temperature=201.179 | | Etotal =-15191.753 grad(E)=23.149 E(BOND)=1402.599 E(ANGL)=1022.726 | | E(DIHE)=862.637 E(IMPR)=102.714 E(VDW )=1150.980 E(ELEC)=-20719.961 | | E(HARM)=946.780 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=30.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11452.002 E(kin)=3632.727 temperature=201.974 | | Etotal =-15084.729 grad(E)=22.646 E(BOND)=1428.127 E(ANGL)=988.505 | | E(DIHE)=864.280 E(IMPR)=103.730 E(VDW )=1053.877 E(ELEC)=-20544.762 | | E(HARM)=984.994 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=28.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.951 E(kin)=121.349 temperature=6.747 | | Etotal =137.017 grad(E)=0.935 E(BOND)=97.491 E(ANGL)=61.325 | | E(DIHE)=5.175 E(IMPR)=2.664 E(VDW )=62.215 E(ELEC)=105.769 | | E(HARM)=27.620 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=3.144 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11899.240 E(kin)=3418.501 temperature=190.064 | | Etotal =-15317.741 grad(E)=21.916 E(BOND)=1366.752 E(ANGL)=936.405 | | E(DIHE)=868.730 E(IMPR)=97.711 E(VDW )=1056.747 E(ELEC)=-20592.036 | | E(HARM)=914.605 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=711.023 E(kin)=282.801 temperature=15.723 | | Etotal =525.678 grad(E)=1.657 E(BOND)=135.400 E(ANGL)=104.283 | | E(DIHE)=6.148 E(IMPR)=7.718 E(VDW )=59.011 E(ELEC)=135.302 | | E(HARM)=270.485 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11514.019 E(kin)=3616.578 temperature=201.077 | | Etotal =-15130.597 grad(E)=22.205 E(BOND)=1393.080 E(ANGL)=921.593 | | E(DIHE)=868.547 E(IMPR)=98.273 E(VDW )=1029.283 E(ELEC)=-20473.987 | | E(HARM)=994.471 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=28.708 | | 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)=-11548.023 E(kin)=3586.486 temperature=199.404 | | Etotal =-15134.509 grad(E)=22.445 E(BOND)=1408.040 E(ANGL)=973.625 | | E(DIHE)=860.224 E(IMPR)=101.010 E(VDW )=1087.810 E(ELEC)=-20556.279 | | E(HARM)=952.477 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=30.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.189 E(kin)=97.800 temperature=5.438 | | Etotal =96.296 grad(E)=0.761 E(BOND)=88.152 E(ANGL)=48.559 | | E(DIHE)=4.443 E(IMPR)=4.109 E(VDW )=53.211 E(ELEC)=71.450 | | E(HARM)=17.653 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=3.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11782.167 E(kin)=3474.496 temperature=193.177 | | Etotal =-15256.664 grad(E)=22.093 E(BOND)=1380.515 E(ANGL)=948.812 | | E(DIHE)=865.895 E(IMPR)=98.810 E(VDW )=1067.101 E(ELEC)=-20580.117 | | E(HARM)=927.229 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=27.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=603.870 E(kin)=250.553 temperature=13.930 | | Etotal =441.335 grad(E)=1.444 E(BOND)=123.253 E(ANGL)=91.344 | | E(DIHE)=6.918 E(IMPR)=6.911 E(VDW )=58.989 E(ELEC)=119.123 | | E(HARM)=221.805 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=4.723 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11627.495 E(kin)=3668.366 temperature=203.956 | | Etotal =-15295.861 grad(E)=21.838 E(BOND)=1350.275 E(ANGL)=914.340 | | E(DIHE)=869.500 E(IMPR)=96.831 E(VDW )=1088.678 E(ELEC)=-20544.090 | | E(HARM)=892.898 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=25.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11549.807 E(kin)=3617.840 temperature=201.147 | | Etotal =-15167.647 grad(E)=22.434 E(BOND)=1401.555 E(ANGL)=967.163 | | E(DIHE)=867.867 E(IMPR)=98.464 E(VDW )=1070.954 E(ELEC)=-20573.029 | | E(HARM)=965.600 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=26.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.325 E(kin)=68.067 temperature=3.784 | | Etotal =78.011 grad(E)=0.486 E(BOND)=73.841 E(ANGL)=29.489 | | E(DIHE)=1.500 E(IMPR)=1.167 E(VDW )=28.595 E(ELEC)=65.007 | | E(HARM)=33.441 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=2.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11724.077 E(kin)=3510.332 temperature=195.170 | | Etotal =-15234.409 grad(E)=22.178 E(BOND)=1385.775 E(ANGL)=953.400 | | E(DIHE)=866.388 E(IMPR)=98.724 E(VDW )=1068.064 E(ELEC)=-20578.345 | | E(HARM)=936.822 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=27.484 | | 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 200 steps ----------------------- | E(kin)+E(total)=532.834 E(kin)=228.240 temperature=12.690 | | Etotal =386.121 grad(E)=1.283 E(BOND)=113.312 E(ANGL)=80.860 | | E(DIHE)=6.098 E(IMPR)=6.015 E(VDW )=53.076 E(ELEC)=108.206 | | E(HARM)=193.530 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.284 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92459 -37.10865 -3.86917 velocity [A/ps] : 0.02180 0.03570 -0.00725 ang. mom. [amu A/ps] : -84142.81403-173553.93437 119621.85287 kin. ener. [Kcal/mol] : 0.64975 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92459 -37.10865 -3.86917 velocity [A/ps] : -0.00638 0.03876 0.00621 ang. mom. [amu A/ps] : -42476.85008 -32686.64769-184804.55302 kin. ener. [Kcal/mol] : 0.57033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92459 -37.10865 -3.86917 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)=-10821.113 E(kin)=5367.647 temperature=298.434 | | Etotal =-16188.759 grad(E)=21.461 E(BOND)=1350.275 E(ANGL)=914.340 | | E(DIHE)=869.500 E(IMPR)=96.831 E(VDW )=1088.678 E(ELEC)=-20544.090 | | E(HARM)=0.000 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=25.946 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7779.783 E(kin)=5238.223 temperature=291.238 | | Etotal =-13018.006 grad(E)=29.093 E(BOND)=2141.036 E(ANGL)=1425.422 | | E(DIHE)=868.412 E(IMPR)=118.232 E(VDW )=957.613 E(ELEC)=-20041.296 | | E(HARM)=1462.581 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=39.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9025.389 E(kin)=4898.414 temperature=272.345 | | Etotal =-13923.803 grad(E)=27.168 E(BOND)=1856.629 E(ANGL)=1288.735 | | E(DIHE)=868.412 E(IMPR)=106.744 E(VDW )=1086.406 E(ELEC)=-20344.953 | | E(HARM)=1172.064 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=31.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1001.444 E(kin)=253.925 temperature=14.118 | | Etotal =860.948 grad(E)=1.709 E(BOND)=158.849 E(ANGL)=134.075 | | E(DIHE)=2.658 E(IMPR)=8.371 E(VDW )=78.892 E(ELEC)=202.648 | | E(HARM)=509.117 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=2.924 | | 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 584409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7897.585 E(kin)=5412.052 temperature=300.902 | | Etotal =-13309.637 grad(E)=29.786 E(BOND)=2078.748 E(ANGL)=1485.819 | | E(DIHE)=859.132 E(IMPR)=112.541 E(VDW )=1184.575 E(ELEC)=-20385.896 | | E(HARM)=1307.247 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=35.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7789.801 E(kin)=5423.096 temperature=301.517 | | Etotal =-13212.897 grad(E)=28.803 E(BOND)=2034.618 E(ANGL)=1432.191 | | E(DIHE)=857.369 E(IMPR)=121.523 E(VDW )=1089.734 E(ELEC)=-20158.882 | | E(HARM)=1363.281 E(CDIH)=9.983 E(NCS )=0.000 E(NOE )=37.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.359 E(kin)=113.435 temperature=6.307 | | Etotal =126.909 grad(E)=0.888 E(BOND)=81.696 E(ANGL)=78.352 | | E(DIHE)=5.746 E(IMPR)=6.351 E(VDW )=77.289 E(ELEC)=129.807 | | E(HARM)=33.082 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8407.595 E(kin)=5160.755 temperature=286.931 | | Etotal =-13568.350 grad(E)=27.985 E(BOND)=1945.624 E(ANGL)=1360.463 | | E(DIHE)=862.890 E(IMPR)=114.134 E(VDW )=1088.070 E(ELEC)=-20251.917 | | E(HARM)=1267.672 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=34.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=940.175 E(kin)=327.865 temperature=18.229 | | Etotal =710.645 grad(E)=1.588 E(BOND)=154.511 E(ANGL)=131.158 | | E(DIHE)=7.108 E(IMPR)=10.479 E(VDW )=78.112 E(ELEC)=193.943 | | E(HARM)=373.214 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7900.179 E(kin)=5358.556 temperature=297.928 | | Etotal =-13258.736 grad(E)=28.459 E(BOND)=2055.888 E(ANGL)=1401.002 | | E(DIHE)=867.339 E(IMPR)=111.511 E(VDW )=1076.215 E(ELEC)=-20181.261 | | E(HARM)=1371.069 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=31.047 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7934.447 E(kin)=5392.235 temperature=299.801 | | Etotal =-13326.682 grad(E)=28.564 E(BOND)=2011.779 E(ANGL)=1405.418 | | E(DIHE)=861.695 E(IMPR)=110.574 E(VDW )=1105.054 E(ELEC)=-20218.901 | | E(HARM)=1348.904 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=38.194 | | 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)=19.958 E(kin)=108.347 temperature=6.024 | | Etotal =109.491 grad(E)=0.879 E(BOND)=91.509 E(ANGL)=64.626 | | E(DIHE)=3.926 E(IMPR)=2.293 E(VDW )=35.471 E(ELEC)=60.493 | | E(HARM)=27.524 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8249.879 E(kin)=5237.915 temperature=291.221 | | Etotal =-13487.794 grad(E)=28.178 E(BOND)=1967.675 E(ANGL)=1375.448 | | E(DIHE)=862.492 E(IMPR)=112.947 E(VDW )=1093.731 E(ELEC)=-20240.912 | | E(HARM)=1294.750 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=35.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=799.480 E(kin)=295.777 temperature=16.445 | | Etotal =594.686 grad(E)=1.419 E(BOND)=140.284 E(ANGL)=115.367 | | E(DIHE)=6.256 E(IMPR)=8.819 E(VDW )=67.462 E(ELEC)=162.905 | | E(HARM)=307.535 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7929.112 E(kin)=5565.210 temperature=309.418 | | Etotal =-13494.322 grad(E)=27.281 E(BOND)=1849.357 E(ANGL)=1340.369 | | E(DIHE)=881.522 E(IMPR)=111.922 E(VDW )=1086.486 E(ELEC)=-20115.314 | | E(HARM)=1311.702 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7889.643 E(kin)=5405.264 temperature=300.525 | | Etotal =-13294.907 grad(E)=28.634 E(BOND)=2006.049 E(ANGL)=1399.235 | | E(DIHE)=873.933 E(IMPR)=113.428 E(VDW )=1069.826 E(ELEC)=-20141.970 | | E(HARM)=1338.722 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=36.587 | | 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)=20.338 E(kin)=82.506 temperature=4.587 | | Etotal =85.302 grad(E)=0.625 E(BOND)=84.237 E(ANGL)=51.658 | | E(DIHE)=6.939 E(IMPR)=4.295 E(VDW )=9.040 E(ELEC)=52.331 | | E(HARM)=30.749 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=3.626 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8159.820 E(kin)=5279.752 temperature=293.547 | | Etotal =-13439.572 grad(E)=28.292 E(BOND)=1977.269 E(ANGL)=1381.395 | | E(DIHE)=865.352 E(IMPR)=113.068 E(VDW )=1087.755 E(ELEC)=-20216.176 | | E(HARM)=1305.743 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=35.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=709.796 E(kin)=269.381 temperature=14.977 | | Etotal =523.483 grad(E)=1.283 E(BOND)=129.652 E(ANGL)=103.708 | | E(DIHE)=8.120 E(IMPR)=7.936 E(VDW )=59.506 E(ELEC)=149.745 | | E(HARM)=267.455 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=4.754 | | 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] : 23.92718 -37.10968 -3.86773 velocity [A/ps] : -0.02480 -0.02652 -0.03590 ang. mom. [amu A/ps] : 51514.15733 -96720.08670-157003.63741 kin. ener. [Kcal/mol] : 0.94001 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92718 -37.10968 -3.86773 velocity [A/ps] : -0.00121 0.00371 -0.01034 ang. mom. [amu A/ps] : -64515.46483 -49498.46688 -96419.89658 kin. ener. [Kcal/mol] : 0.04401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92718 -37.10968 -3.86773 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)=-7650.929 E(kin)=7155.095 temperature=397.813 | | Etotal =-14806.024 grad(E)=26.878 E(BOND)=1849.357 E(ANGL)=1340.369 | | E(DIHE)=881.522 E(IMPR)=111.922 E(VDW )=1086.486 E(ELEC)=-20115.314 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4132.962 E(kin)=6993.429 temperature=388.825 | | Etotal =-11126.391 grad(E)=34.109 E(BOND)=2687.220 E(ANGL)=1854.596 | | E(DIHE)=866.340 E(IMPR)=139.429 E(VDW )=971.152 E(ELEC)=-19610.569 | | E(HARM)=1918.162 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=32.529 | | 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)=-5606.512 E(kin)=6619.220 temperature=368.019 | | Etotal =-12225.732 grad(E)=32.125 E(BOND)=2430.526 E(ANGL)=1698.731 | | E(DIHE)=875.823 E(IMPR)=123.574 E(VDW )=1092.491 E(ELEC)=-19948.938 | | E(HARM)=1456.056 E(CDIH)=12.539 E(NCS )=0.000 E(NOE )=33.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1158.123 E(kin)=290.074 temperature=16.128 | | Etotal =1012.880 grad(E)=1.751 E(BOND)=185.363 E(ANGL)=148.243 | | E(DIHE)=7.867 E(IMPR)=11.559 E(VDW )=66.000 E(ELEC)=197.305 | | E(HARM)=632.982 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=4.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4160.194 E(kin)=7149.843 temperature=397.521 | | Etotal =-11310.037 grad(E)=34.889 E(BOND)=2730.700 E(ANGL)=1994.493 | | E(DIHE)=856.732 E(IMPR)=123.380 E(VDW )=1167.604 E(ELEC)=-19943.105 | | E(HARM)=1706.083 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=38.552 | | 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)=-4096.346 E(kin)=7205.301 temperature=400.605 | | Etotal =-11301.647 grad(E)=33.929 E(BOND)=2657.653 E(ANGL)=1879.710 | | E(DIHE)=863.557 E(IMPR)=131.760 E(VDW )=1032.742 E(ELEC)=-19698.042 | | E(HARM)=1774.238 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=43.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.556 E(kin)=127.370 temperature=7.082 | | Etotal =133.428 grad(E)=0.904 E(BOND)=116.042 E(ANGL)=89.287 | | E(DIHE)=3.953 E(IMPR)=4.122 E(VDW )=65.639 E(ELEC)=123.435 | | E(HARM)=44.516 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=5.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4851.429 E(kin)=6912.261 temperature=384.312 | | Etotal =-11763.690 grad(E)=33.027 E(BOND)=2544.090 E(ANGL)=1789.220 | | E(DIHE)=869.690 E(IMPR)=127.667 E(VDW )=1062.616 E(ELEC)=-19823.490 | | E(HARM)=1615.147 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=38.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1114.201 E(kin)=368.857 temperature=20.508 | | Etotal =857.524 grad(E)=1.660 E(BOND)=191.857 E(ANGL)=152.192 | | E(DIHE)=8.739 E(IMPR)=9.594 E(VDW )=72.283 E(ELEC)=206.930 | | E(HARM)=476.061 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=7.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4203.974 E(kin)=7227.450 temperature=401.836 | | Etotal =-11431.425 grad(E)=33.534 E(BOND)=2580.425 E(ANGL)=1811.720 | | E(DIHE)=864.501 E(IMPR)=126.035 E(VDW )=1053.028 E(ELEC)=-19660.312 | | E(HARM)=1739.579 E(CDIH)=17.479 E(NCS )=0.000 E(NOE )=36.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4221.535 E(kin)=7200.908 temperature=400.360 | | Etotal =-11422.444 grad(E)=33.718 E(BOND)=2621.666 E(ANGL)=1872.932 | | E(DIHE)=861.649 E(IMPR)=126.805 E(VDW )=1101.329 E(ELEC)=-19769.981 | | E(HARM)=1710.262 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=37.408 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.549 E(kin)=98.939 temperature=5.501 | | Etotal =97.998 grad(E)=0.757 E(BOND)=85.942 E(ANGL)=77.670 | | E(DIHE)=3.381 E(IMPR)=3.017 E(VDW )=39.863 E(ELEC)=71.578 | | E(HARM)=23.387 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=2.523 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4641.465 E(kin)=7008.476 temperature=389.661 | | Etotal =-11649.941 grad(E)=33.258 E(BOND)=2569.948 E(ANGL)=1817.124 | | E(DIHE)=867.010 E(IMPR)=127.380 E(VDW )=1075.520 E(ELEC)=-19805.654 | | E(HARM)=1646.852 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=38.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=957.021 E(kin)=335.383 temperature=18.647 | | Etotal =720.632 grad(E)=1.460 E(BOND)=168.341 E(ANGL)=137.876 | | E(DIHE)=8.312 E(IMPR)=8.035 E(VDW )=65.923 E(ELEC)=175.758 | | E(HARM)=391.512 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=6.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4230.614 E(kin)=7404.458 temperature=411.677 | | Etotal =-11635.072 grad(E)=32.371 E(BOND)=2515.708 E(ANGL)=1749.179 | | E(DIHE)=884.886 E(IMPR)=130.732 E(VDW )=1081.056 E(ELEC)=-19711.795 | | E(HARM)=1660.820 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=39.534 | | 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)=-4206.124 E(kin)=7202.384 temperature=400.442 | | Etotal =-11408.508 grad(E)=33.708 E(BOND)=2613.307 E(ANGL)=1869.436 | | E(DIHE)=871.859 E(IMPR)=131.648 E(VDW )=1030.502 E(ELEC)=-19717.978 | | E(HARM)=1735.700 E(CDIH)=15.565 E(NCS )=0.000 E(NOE )=41.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.588 E(kin)=84.712 temperature=4.710 | | Etotal =87.325 grad(E)=0.682 E(BOND)=103.420 E(ANGL)=76.447 | | E(DIHE)=5.000 E(IMPR)=2.535 E(VDW )=29.350 E(ELEC)=72.362 | | E(HARM)=32.552 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4532.629 E(kin)=7056.953 temperature=392.357 | | Etotal =-11589.583 grad(E)=33.370 E(BOND)=2580.788 E(ANGL)=1830.202 | | E(DIHE)=868.222 E(IMPR)=128.447 E(VDW )=1064.266 E(ELEC)=-19783.735 | | E(HARM)=1669.064 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=39.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=849.989 E(kin)=305.296 temperature=16.974 | | Etotal =634.286 grad(E)=1.324 E(BOND)=155.822 E(ANGL)=127.403 | | E(DIHE)=7.905 E(IMPR)=7.311 E(VDW )=62.087 E(ELEC)=160.992 | | E(HARM)=341.623 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=5.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92266 -37.10703 -3.86645 velocity [A/ps] : -0.05194 -0.02489 0.02577 ang. mom. [amu A/ps] :-103171.31725 -13985.02709 -48928.60624 kin. ener. [Kcal/mol] : 1.43529 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92266 -37.10703 -3.86645 velocity [A/ps] : -0.05386 -0.02636 0.03912 ang. mom. [amu A/ps] :-300099.90105 -97694.37992 157008.97096 kin. ener. [Kcal/mol] : 1.84831 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92266 -37.10703 -3.86645 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)=-4264.658 E(kin)=9031.234 temperature=502.124 | | Etotal =-13295.892 grad(E)=31.887 E(BOND)=2515.708 E(ANGL)=1749.179 | | E(DIHE)=884.886 E(IMPR)=130.732 E(VDW )=1081.056 E(ELEC)=-19711.795 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=39.534 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-322.820 E(kin)=8741.098 temperature=485.993 | | Etotal =-9063.918 grad(E)=38.524 E(BOND)=3340.259 E(ANGL)=2302.266 | | E(DIHE)=868.348 E(IMPR)=156.208 E(VDW )=918.896 E(ELEC)=-19144.297 | | E(HARM)=2431.121 E(CDIH)=17.459 E(NCS )=0.000 E(NOE )=45.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2102.242 E(kin)=8342.713 temperature=463.843 | | Etotal =-10444.955 grad(E)=36.127 E(BOND)=3004.735 E(ANGL)=2105.576 | | E(DIHE)=872.805 E(IMPR)=136.474 E(VDW )=1063.913 E(ELEC)=-19527.301 | | E(HARM)=1834.336 E(CDIH)=17.343 E(NCS )=0.000 E(NOE )=47.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1333.983 E(kin)=290.238 temperature=16.137 | | Etotal =1232.993 grad(E)=1.555 E(BOND)=219.375 E(ANGL)=164.566 | | E(DIHE)=7.620 E(IMPR)=10.909 E(VDW )=110.026 E(ELEC)=213.193 | | E(HARM)=835.641 E(CDIH)=4.305 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 | ------------------------------------------------------------------------------- NBONDS: found 585502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-462.807 E(kin)=8959.681 temperature=498.146 | | Etotal =-9422.488 grad(E)=38.443 E(BOND)=3322.405 E(ANGL)=2416.055 | | E(DIHE)=866.329 E(IMPR)=149.687 E(VDW )=1109.904 E(ELEC)=-19440.642 | | E(HARM)=2086.786 E(CDIH)=13.693 E(NCS )=0.000 E(NOE )=53.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-352.019 E(kin)=9022.800 temperature=501.655 | | Etotal =-9374.819 grad(E)=38.005 E(BOND)=3283.452 E(ANGL)=2304.529 | | E(DIHE)=866.230 E(IMPR)=152.392 E(VDW )=984.620 E(ELEC)=-19205.018 | | E(HARM)=2175.057 E(CDIH)=17.496 E(NCS )=0.000 E(NOE )=46.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.114 E(kin)=84.789 temperature=4.714 | | Etotal =115.133 grad(E)=0.385 E(BOND)=105.353 E(ANGL)=54.478 | | E(DIHE)=1.907 E(IMPR)=3.927 E(VDW )=43.858 E(ELEC)=97.331 | | E(HARM)=92.866 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=4.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1227.130 E(kin)=8682.756 temperature=482.749 | | Etotal =-9909.887 grad(E)=37.066 E(BOND)=3144.094 E(ANGL)=2205.053 | | E(DIHE)=869.518 E(IMPR)=144.433 E(VDW )=1024.267 E(ELEC)=-19366.159 | | E(HARM)=2004.696 E(CDIH)=17.419 E(NCS )=0.000 E(NOE )=46.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1287.787 E(kin)=401.675 temperature=22.333 | | Etotal =1026.188 grad(E)=1.471 E(BOND)=221.434 E(ANGL)=157.862 | | E(DIHE)=6.454 E(IMPR)=11.426 E(VDW )=92.663 E(ELEC)=231.147 | | E(HARM)=618.452 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=5.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-501.452 E(kin)=8869.623 temperature=493.139 | | Etotal =-9371.075 grad(E)=37.979 E(BOND)=3219.207 E(ANGL)=2381.773 | | E(DIHE)=883.471 E(IMPR)=143.107 E(VDW )=980.409 E(ELEC)=-19164.258 | | E(HARM)=2112.091 E(CDIH)=21.860 E(NCS )=0.000 E(NOE )=51.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-529.099 E(kin)=8995.687 temperature=500.148 | | Etotal =-9524.786 grad(E)=37.750 E(BOND)=3241.652 E(ANGL)=2263.684 | | E(DIHE)=878.100 E(IMPR)=140.239 E(VDW )=1063.084 E(ELEC)=-19273.972 | | E(HARM)=2094.997 E(CDIH)=14.978 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.275 E(kin)=73.490 temperature=4.086 | | Etotal =73.544 grad(E)=0.377 E(BOND)=113.030 E(ANGL)=65.781 | | E(DIHE)=6.049 E(IMPR)=5.134 E(VDW )=64.860 E(ELEC)=97.621 | | E(HARM)=26.104 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=4.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-994.453 E(kin)=8787.066 temperature=488.549 | | Etotal =-9781.520 grad(E)=37.294 E(BOND)=3176.613 E(ANGL)=2224.597 | | E(DIHE)=872.378 E(IMPR)=143.035 E(VDW )=1037.206 E(ELEC)=-19335.430 | | E(HARM)=2034.797 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=48.680 | | 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 150 steps ----------------------- | E(kin)+E(total)=1101.872 E(kin)=362.110 temperature=20.133 | | Etotal =858.370 grad(E)=1.263 E(BOND)=197.642 E(ANGL)=137.186 | | E(DIHE)=7.506 E(IMPR)=9.987 E(VDW )=86.379 E(ELEC)=201.704 | | E(HARM)=506.979 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-550.747 E(kin)=9195.486 temperature=511.256 | | Etotal =-9746.233 grad(E)=36.784 E(BOND)=3080.990 E(ANGL)=2231.215 | | E(DIHE)=888.141 E(IMPR)=133.675 E(VDW )=975.065 E(ELEC)=-19166.876 | | E(HARM)=2049.544 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=46.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-512.727 E(kin)=9007.574 temperature=500.808 | | Etotal =-9520.301 grad(E)=37.698 E(BOND)=3230.439 E(ANGL)=2272.260 | | E(DIHE)=884.554 E(IMPR)=146.032 E(VDW )=1038.431 E(ELEC)=-19266.156 | | E(HARM)=2108.882 E(CDIH)=19.400 E(NCS )=0.000 E(NOE )=45.857 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.657 E(kin)=76.757 temperature=4.268 | | Etotal =79.469 grad(E)=0.451 E(BOND)=100.042 E(ANGL)=57.914 | | E(DIHE)=1.289 E(IMPR)=8.494 E(VDW )=34.318 E(ELEC)=96.498 | | E(HARM)=25.659 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=5.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-874.022 E(kin)=8842.193 temperature=491.614 | | Etotal =-9716.215 grad(E)=37.395 E(BOND)=3190.069 E(ANGL)=2236.512 | | E(DIHE)=875.422 E(IMPR)=143.784 E(VDW )=1037.512 E(ELEC)=-19318.112 | | E(HARM)=2053.318 E(CDIH)=17.304 E(NCS )=0.000 E(NOE )=47.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=976.832 E(kin)=330.049 temperature=18.350 | | Etotal =752.976 grad(E)=1.130 E(BOND)=179.839 E(ANGL)=124.014 | | E(DIHE)=8.394 E(IMPR)=9.722 E(VDW )=76.751 E(ELEC)=183.687 | | E(HARM)=440.414 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=5.989 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.05613 0.00374 -0.01455 ang. mom. [amu A/ps] :-178741.52222 -70248.84974-134457.49743 kin. ener. [Kcal/mol] : 1.21726 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: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.02861 0.01486 -0.02003 ang. mom. [amu A/ps] :-549892.36410 -25411.57451 -84177.65935 kin. ener. [Kcal/mol] : 0.51940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 585142 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)=-961.003 E(kin)=9058.492 temperature=503.639 | | Etotal =-10019.495 grad(E)=36.377 E(BOND)=3080.990 E(ANGL)=2231.215 | | E(DIHE)=2664.423 E(IMPR)=133.675 E(VDW )=975.065 E(ELEC)=-19166.876 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=46.688 | | 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 585042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-895.121 E(kin)=8997.569 temperature=500.252 | | Etotal =-9892.689 grad(E)=36.566 E(BOND)=2969.326 E(ANGL)=2441.358 | | E(DIHE)=2198.796 E(IMPR)=158.223 E(VDW )=877.036 E(ELEC)=-18625.177 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=77.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-892.209 E(kin)=8983.635 temperature=499.478 | | Etotal =-9875.844 grad(E)=36.579 E(BOND)=3050.405 E(ANGL)=2379.377 | | E(DIHE)=2386.969 E(IMPR)=156.526 E(VDW )=1045.009 E(ELEC)=-18972.030 | | E(HARM)=0.000 E(CDIH)=19.926 E(NCS )=0.000 E(NOE )=57.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.964 E(kin)=95.037 temperature=5.284 | | Etotal =110.843 grad(E)=0.226 E(BOND)=86.490 E(ANGL)=69.263 | | E(DIHE)=123.382 E(IMPR)=8.999 E(VDW )=94.222 E(ELEC)=196.892 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=11.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-991.721 E(kin)=9028.318 temperature=501.962 | | Etotal =-10020.039 grad(E)=36.522 E(BOND)=2913.951 E(ANGL)=2555.266 | | E(DIHE)=2103.690 E(IMPR)=196.359 E(VDW )=621.442 E(ELEC)=-18524.319 | | E(HARM)=0.000 E(CDIH)=21.740 E(NCS )=0.000 E(NOE )=91.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-911.157 E(kin)=9006.865 temperature=500.769 | | Etotal =-9918.023 grad(E)=36.555 E(BOND)=3011.525 E(ANGL)=2485.847 | | E(DIHE)=2143.277 E(IMPR)=174.964 E(VDW )=706.781 E(ELEC)=-18528.307 | | E(HARM)=0.000 E(CDIH)=18.348 E(NCS )=0.000 E(NOE )=69.543 | | 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)=31.053 E(kin)=73.584 temperature=4.091 | | Etotal =81.996 grad(E)=0.371 E(BOND)=85.448 E(ANGL)=52.300 | | E(DIHE)=19.228 E(IMPR)=11.267 E(VDW )=69.215 E(ELEC)=70.820 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-901.683 E(kin)=8995.250 temperature=500.123 | | Etotal =-9896.934 grad(E)=36.567 E(BOND)=3030.965 E(ANGL)=2432.612 | | E(DIHE)=2265.123 E(IMPR)=165.745 E(VDW )=875.895 E(ELEC)=-18750.168 | | E(HARM)=0.000 E(CDIH)=19.137 E(NCS )=0.000 E(NOE )=63.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.742 E(kin)=85.780 temperature=4.769 | | Etotal =99.747 grad(E)=0.307 E(BOND)=88.141 E(ANGL)=81.242 | | E(DIHE)=150.475 E(IMPR)=13.746 E(VDW )=188.238 E(ELEC)=266.671 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=11.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1365.611 E(kin)=9032.758 temperature=502.209 | | Etotal =-10398.368 grad(E)=36.447 E(BOND)=2871.739 E(ANGL)=2527.246 | | E(DIHE)=1992.918 E(IMPR)=186.061 E(VDW )=710.787 E(ELEC)=-18800.319 | | E(HARM)=0.000 E(CDIH)=19.511 E(NCS )=0.000 E(NOE )=93.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1118.900 E(kin)=9040.572 temperature=502.643 | | Etotal =-10159.471 grad(E)=36.377 E(BOND)=2982.978 E(ANGL)=2532.771 | | E(DIHE)=2036.303 E(IMPR)=191.572 E(VDW )=641.044 E(ELEC)=-18644.671 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=81.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.589 E(kin)=69.161 temperature=3.845 | | Etotal =145.080 grad(E)=0.297 E(BOND)=82.730 E(ANGL)=56.206 | | E(DIHE)=44.096 E(IMPR)=7.502 E(VDW )=17.630 E(ELEC)=97.111 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=10.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-974.089 E(kin)=9010.357 temperature=500.963 | | Etotal =-9984.446 grad(E)=36.504 E(BOND)=3014.969 E(ANGL)=2465.998 | | E(DIHE)=2188.849 E(IMPR)=174.354 E(VDW )=797.611 E(ELEC)=-18715.003 | | E(HARM)=0.000 E(CDIH)=19.026 E(NCS )=0.000 E(NOE )=69.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.537 E(kin)=83.404 temperature=4.637 | | Etotal =170.194 grad(E)=0.317 E(BOND)=89.288 E(ANGL)=87.650 | | E(DIHE)=165.465 E(IMPR)=17.116 E(VDW )=189.691 E(ELEC)=230.273 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=14.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1551.621 E(kin)=9030.762 temperature=502.098 | | Etotal =-10582.383 grad(E)=36.145 E(BOND)=2920.572 E(ANGL)=2556.829 | | E(DIHE)=1973.891 E(IMPR)=199.321 E(VDW )=767.960 E(ELEC)=-19085.017 | | E(HARM)=0.000 E(CDIH)=10.558 E(NCS )=0.000 E(NOE )=73.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1452.871 E(kin)=9015.926 temperature=501.273 | | Etotal =-10468.797 grad(E)=36.092 E(BOND)=2947.030 E(ANGL)=2537.205 | | E(DIHE)=1984.982 E(IMPR)=201.518 E(VDW )=762.502 E(ELEC)=-19010.633 | | E(HARM)=0.000 E(CDIH)=17.706 E(NCS )=0.000 E(NOE )=90.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.566 E(kin)=68.279 temperature=3.796 | | Etotal =102.864 grad(E)=0.382 E(BOND)=79.387 E(ANGL)=49.544 | | E(DIHE)=9.119 E(IMPR)=7.422 E(VDW )=36.419 E(ELEC)=108.508 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=12.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1093.784 E(kin)=9011.750 temperature=501.041 | | Etotal =-10105.534 grad(E)=36.401 E(BOND)=2997.984 E(ANGL)=2483.800 | | E(DIHE)=2137.883 E(IMPR)=181.145 E(VDW )=788.834 E(ELEC)=-18788.910 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=75.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.018 E(kin)=79.928 temperature=4.444 | | Etotal =261.451 grad(E)=0.379 E(BOND)=91.762 E(ANGL)=85.593 | | E(DIHE)=168.367 E(IMPR)=19.283 E(VDW )=165.981 E(ELEC)=243.105 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=16.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1723.208 E(kin)=8946.484 temperature=497.412 | | Etotal =-10669.692 grad(E)=35.846 E(BOND)=2922.602 E(ANGL)=2488.260 | | E(DIHE)=1957.555 E(IMPR)=216.356 E(VDW )=871.400 E(ELEC)=-19214.243 | | E(HARM)=0.000 E(CDIH)=9.257 E(NCS )=0.000 E(NOE )=79.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1654.936 E(kin)=9010.703 temperature=500.982 | | Etotal =-10665.639 grad(E)=35.913 E(BOND)=2929.466 E(ANGL)=2505.089 | | E(DIHE)=1962.262 E(IMPR)=209.683 E(VDW )=813.962 E(ELEC)=-19195.898 | | E(HARM)=0.000 E(CDIH)=16.967 E(NCS )=0.000 E(NOE )=92.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.278 E(kin)=43.460 temperature=2.416 | | Etotal =53.857 grad(E)=0.270 E(BOND)=68.043 E(ANGL)=43.928 | | E(DIHE)=11.669 E(IMPR)=7.711 E(VDW )=39.771 E(ELEC)=63.150 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=12.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1206.014 E(kin)=9011.540 temperature=501.029 | | Etotal =-10217.555 grad(E)=36.303 E(BOND)=2984.281 E(ANGL)=2488.058 | | E(DIHE)=2102.758 E(IMPR)=186.852 E(VDW )=793.860 E(ELEC)=-18870.308 | | E(HARM)=0.000 E(CDIH)=18.350 E(NCS )=0.000 E(NOE )=78.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=309.886 E(kin)=74.086 temperature=4.119 | | Etotal =324.746 grad(E)=0.409 E(BOND)=91.724 E(ANGL)=79.495 | | E(DIHE)=166.253 E(IMPR)=20.968 E(VDW )=149.857 E(ELEC)=273.093 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=17.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1852.930 E(kin)=9067.287 temperature=504.128 | | Etotal =-10920.217 grad(E)=35.718 E(BOND)=2966.678 E(ANGL)=2495.992 | | E(DIHE)=1951.365 E(IMPR)=213.086 E(VDW )=624.942 E(ELEC)=-19283.499 | | E(HARM)=0.000 E(CDIH)=26.642 E(NCS )=0.000 E(NOE )=84.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.825 E(kin)=9012.344 temperature=501.074 | | Etotal =-10778.169 grad(E)=35.855 E(BOND)=2915.230 E(ANGL)=2529.005 | | E(DIHE)=1936.118 E(IMPR)=214.394 E(VDW )=753.499 E(ELEC)=-19225.795 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=82.736 | | 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)=38.995 E(kin)=48.423 temperature=2.692 | | Etotal =68.658 grad(E)=0.290 E(BOND)=68.501 E(ANGL)=44.493 | | E(DIHE)=9.400 E(IMPR)=3.304 E(VDW )=78.130 E(ELEC)=53.849 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=12.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1299.316 E(kin)=9011.674 temperature=501.036 | | Etotal =-10310.990 grad(E)=36.229 E(BOND)=2972.772 E(ANGL)=2494.882 | | E(DIHE)=2074.985 E(IMPR)=191.443 E(VDW )=787.133 E(ELEC)=-18929.556 | | E(HARM)=0.000 E(CDIH)=18.066 E(NCS )=0.000 E(NOE )=79.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=351.858 E(kin)=70.462 temperature=3.918 | | Etotal =363.758 grad(E)=0.426 E(BOND)=91.953 E(ANGL)=76.348 | | E(DIHE)=164.027 E(IMPR)=21.762 E(VDW )=141.273 E(ELEC)=283.169 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=16.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1810.318 E(kin)=8972.586 temperature=498.863 | | Etotal =-10782.904 grad(E)=35.574 E(BOND)=2981.327 E(ANGL)=2552.463 | | E(DIHE)=1951.380 E(IMPR)=206.955 E(VDW )=751.184 E(ELEC)=-19317.953 | | E(HARM)=0.000 E(CDIH)=21.539 E(NCS )=0.000 E(NOE )=70.202 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1868.041 E(kin)=8983.652 temperature=499.478 | | Etotal =-10851.693 grad(E)=35.777 E(BOND)=2895.450 E(ANGL)=2501.082 | | E(DIHE)=1967.540 E(IMPR)=204.886 E(VDW )=758.027 E(ELEC)=-19274.954 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=77.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.733 E(kin)=44.245 temperature=2.460 | | Etotal =56.099 grad(E)=0.217 E(BOND)=70.921 E(ANGL)=47.115 | | E(DIHE)=8.480 E(IMPR)=6.534 E(VDW )=52.272 E(ELEC)=55.579 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1380.563 E(kin)=9007.671 temperature=500.814 | | Etotal =-10388.234 grad(E)=36.164 E(BOND)=2961.726 E(ANGL)=2495.768 | | E(DIHE)=2059.636 E(IMPR)=193.363 E(VDW )=782.975 E(ELEC)=-18978.898 | | E(HARM)=0.000 E(CDIH)=18.207 E(NCS )=0.000 E(NOE )=78.990 | | 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 350 steps ----------------------- | E(kin)+E(total)=381.881 E(kin)=68.054 temperature=3.784 | | Etotal =386.867 grad(E)=0.433 E(BOND)=93.264 E(ANGL)=72.926 | | E(DIHE)=156.478 E(IMPR)=20.836 E(VDW )=132.668 E(ELEC)=289.446 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=15.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1898.937 E(kin)=9096.900 temperature=505.775 | | Etotal =-10995.837 grad(E)=35.583 E(BOND)=2934.179 E(ANGL)=2525.806 | | E(DIHE)=1945.211 E(IMPR)=195.704 E(VDW )=649.598 E(ELEC)=-19346.751 | | E(HARM)=0.000 E(CDIH)=19.676 E(NCS )=0.000 E(NOE )=80.741 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1828.287 E(kin)=9008.581 temperature=500.864 | | Etotal =-10836.868 grad(E)=35.759 E(BOND)=2887.975 E(ANGL)=2518.000 | | E(DIHE)=1953.229 E(IMPR)=211.619 E(VDW )=738.646 E(ELEC)=-19247.956 | | E(HARM)=0.000 E(CDIH)=19.967 E(NCS )=0.000 E(NOE )=81.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.711 E(kin)=37.898 temperature=2.107 | | Etotal =51.036 grad(E)=0.186 E(BOND)=73.176 E(ANGL)=44.679 | | E(DIHE)=6.795 E(IMPR)=6.678 E(VDW )=64.562 E(ELEC)=57.400 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1436.528 E(kin)=9007.785 temperature=500.820 | | Etotal =-10444.313 grad(E)=36.113 E(BOND)=2952.507 E(ANGL)=2498.547 | | E(DIHE)=2046.335 E(IMPR)=195.645 E(VDW )=777.434 E(ELEC)=-19012.531 | | E(HARM)=0.000 E(CDIH)=18.427 E(NCS )=0.000 E(NOE )=79.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=386.781 E(kin)=65.055 temperature=3.617 | | Etotal =391.532 grad(E)=0.431 E(BOND)=94.208 E(ANGL)=70.406 | | E(DIHE)=150.562 E(IMPR)=20.540 E(VDW )=127.030 E(ELEC)=285.721 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=14.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2184.863 E(kin)=8984.433 temperature=499.522 | | Etotal =-11169.296 grad(E)=35.459 E(BOND)=2934.627 E(ANGL)=2470.211 | | E(DIHE)=1931.746 E(IMPR)=186.686 E(VDW )=647.204 E(ELEC)=-19442.743 | | E(HARM)=0.000 E(CDIH)=22.006 E(NCS )=0.000 E(NOE )=80.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.007 E(kin)=9025.136 temperature=501.785 | | Etotal =-11103.143 grad(E)=35.514 E(BOND)=2850.567 E(ANGL)=2484.749 | | E(DIHE)=1951.857 E(IMPR)=199.951 E(VDW )=643.770 E(ELEC)=-19325.214 | | E(HARM)=0.000 E(CDIH)=21.184 E(NCS )=0.000 E(NOE )=69.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.633 E(kin)=43.505 temperature=2.419 | | Etotal =66.704 grad(E)=0.180 E(BOND)=71.733 E(ANGL)=42.491 | | E(DIHE)=13.407 E(IMPR)=7.813 E(VDW )=35.726 E(ELEC)=62.154 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=11.592 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1507.804 E(kin)=9009.713 temperature=500.927 | | Etotal =-10517.516 grad(E)=36.047 E(BOND)=2941.181 E(ANGL)=2497.014 | | E(DIHE)=2035.837 E(IMPR)=196.123 E(VDW )=762.582 E(ELEC)=-19047.273 | | E(HARM)=0.000 E(CDIH)=18.733 E(NCS )=0.000 E(NOE )=78.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=417.340 E(kin)=63.261 temperature=3.517 | | Etotal =423.826 grad(E)=0.452 E(BOND)=97.402 E(ANGL)=68.012 | | E(DIHE)=145.092 E(IMPR)=19.587 E(VDW )=127.476 E(ELEC)=287.492 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=14.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2124.401 E(kin)=8981.648 temperature=499.367 | | Etotal =-11106.049 grad(E)=35.265 E(BOND)=2901.151 E(ANGL)=2513.163 | | E(DIHE)=1930.044 E(IMPR)=198.947 E(VDW )=752.846 E(ELEC)=-19506.631 | | E(HARM)=0.000 E(CDIH)=20.561 E(NCS )=0.000 E(NOE )=83.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.256 E(kin)=8985.458 temperature=499.579 | | Etotal =-11210.714 grad(E)=35.364 E(BOND)=2842.704 E(ANGL)=2442.368 | | E(DIHE)=1929.562 E(IMPR)=188.133 E(VDW )=642.179 E(ELEC)=-19347.519 | | E(HARM)=0.000 E(CDIH)=17.593 E(NCS )=0.000 E(NOE )=74.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.695 E(kin)=64.291 temperature=3.574 | | Etotal =76.692 grad(E)=0.332 E(BOND)=70.049 E(ANGL)=46.933 | | E(DIHE)=9.720 E(IMPR)=7.379 E(VDW )=74.749 E(ELEC)=79.983 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1579.549 E(kin)=9007.287 temperature=500.793 | | Etotal =-10586.836 grad(E)=35.978 E(BOND)=2931.333 E(ANGL)=2491.549 | | E(DIHE)=2025.210 E(IMPR)=195.324 E(VDW )=750.542 E(ELEC)=-19077.298 | | E(HARM)=0.000 E(CDIH)=18.619 E(NCS )=0.000 E(NOE )=77.884 | | E(COUP)=0.000 E(CARB)=0.000 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)=450.765 E(kin)=63.781 temperature=3.546 | | Etotal =453.322 grad(E)=0.487 E(BOND)=99.508 E(ANGL)=68.206 | | E(DIHE)=141.324 E(IMPR)=18.880 E(VDW )=128.408 E(ELEC)=288.339 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=14.116 | | 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 646810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2258.529 E(kin)=9050.466 temperature=503.193 | | Etotal =-11308.994 grad(E)=34.712 E(BOND)=2863.089 E(ANGL)=2407.993 | | E(DIHE)=1937.259 E(IMPR)=178.116 E(VDW )=606.110 E(ELEC)=-19393.488 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=70.867 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2167.413 E(kin)=9009.986 temperature=500.943 | | Etotal =-11177.399 grad(E)=35.369 E(BOND)=2843.503 E(ANGL)=2476.708 | | E(DIHE)=1928.129 E(IMPR)=194.295 E(VDW )=703.433 E(ELEC)=-19426.133 | | E(HARM)=0.000 E(CDIH)=20.146 E(NCS )=0.000 E(NOE )=82.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.833 E(kin)=43.895 temperature=2.441 | | Etotal =68.898 grad(E)=0.305 E(BOND)=66.514 E(ANGL)=49.703 | | E(DIHE)=11.382 E(IMPR)=11.194 E(VDW )=44.829 E(ELEC)=49.597 | | E(HARM)=0.000 E(CDIH)=5.908 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1632.991 E(kin)=9007.533 temperature=500.806 | | Etotal =-10640.524 grad(E)=35.923 E(BOND)=2923.348 E(ANGL)=2490.200 | | E(DIHE)=2016.384 E(IMPR)=195.231 E(VDW )=746.259 E(ELEC)=-19109.010 | | E(HARM)=0.000 E(CDIH)=18.758 E(NCS )=0.000 E(NOE )=78.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=462.036 E(kin)=62.241 temperature=3.461 | | Etotal =464.838 grad(E)=0.505 E(BOND)=100.207 E(ANGL)=66.873 | | E(DIHE)=137.649 E(IMPR)=18.318 E(VDW )=123.918 E(ELEC)=293.021 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=13.771 | | 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 656114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2248.583 E(kin)=9077.265 temperature=504.683 | | Etotal =-11325.848 grad(E)=34.880 E(BOND)=2775.626 E(ANGL)=2437.313 | | E(DIHE)=1935.314 E(IMPR)=189.145 E(VDW )=635.663 E(ELEC)=-19387.539 | | E(HARM)=0.000 E(CDIH)=21.399 E(NCS )=0.000 E(NOE )=67.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2276.634 E(kin)=8992.782 temperature=499.986 | | Etotal =-11269.416 grad(E)=35.275 E(BOND)=2828.140 E(ANGL)=2429.514 | | E(DIHE)=1941.079 E(IMPR)=193.256 E(VDW )=605.316 E(ELEC)=-19359.322 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=73.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.413 E(kin)=55.061 temperature=3.061 | | Etotal =61.058 grad(E)=0.426 E(BOND)=61.552 E(ANGL)=42.043 | | E(DIHE)=13.134 E(IMPR)=8.065 E(VDW )=39.164 E(ELEC)=57.829 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=6.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1686.628 E(kin)=9006.303 temperature=500.738 | | Etotal =-10692.931 grad(E)=35.869 E(BOND)=2915.414 E(ANGL)=2485.143 | | E(DIHE)=2010.109 E(IMPR)=195.066 E(VDW )=734.514 E(ELEC)=-19129.869 | | E(HARM)=0.000 E(CDIH)=18.785 E(NCS )=0.000 E(NOE )=77.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=476.828 E(kin)=61.809 temperature=3.437 | | Etotal =478.112 grad(E)=0.530 E(BOND)=101.058 E(ANGL)=67.290 | | E(DIHE)=133.477 E(IMPR)=17.700 E(VDW )=125.385 E(ELEC)=289.433 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=13.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2296.992 E(kin)=8999.858 temperature=500.379 | | Etotal =-11296.850 grad(E)=35.239 E(BOND)=2834.483 E(ANGL)=2492.520 | | E(DIHE)=1945.768 E(IMPR)=200.608 E(VDW )=691.584 E(ELEC)=-19559.648 | | E(HARM)=0.000 E(CDIH)=22.162 E(NCS )=0.000 E(NOE )=75.673 | | 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)=-2339.363 E(kin)=8998.956 temperature=500.329 | | Etotal =-11338.319 grad(E)=35.202 E(BOND)=2825.791 E(ANGL)=2446.798 | | E(DIHE)=1938.854 E(IMPR)=194.843 E(VDW )=628.237 E(ELEC)=-19467.211 | | E(HARM)=0.000 E(CDIH)=21.018 E(NCS )=0.000 E(NOE )=73.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.149 E(kin)=51.877 temperature=2.884 | | Etotal =54.833 grad(E)=0.264 E(BOND)=61.709 E(ANGL)=38.986 | | E(DIHE)=9.839 E(IMPR)=6.401 E(VDW )=39.466 E(ELEC)=75.292 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=7.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1736.838 E(kin)=9005.738 temperature=500.706 | | Etotal =-10742.577 grad(E)=35.818 E(BOND)=2908.520 E(ANGL)=2482.193 | | E(DIHE)=2004.628 E(IMPR)=195.049 E(VDW )=726.339 E(ELEC)=-19155.819 | | E(HARM)=0.000 E(CDIH)=18.956 E(NCS )=0.000 E(NOE )=77.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=490.143 E(kin)=61.134 temperature=3.399 | | Etotal =490.728 grad(E)=0.544 E(BOND)=101.442 E(ANGL)=66.339 | | E(DIHE)=129.667 E(IMPR)=17.098 E(VDW )=124.233 E(ELEC)=292.991 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=13.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2479.386 E(kin)=9096.680 temperature=505.763 | | Etotal =-11576.066 grad(E)=34.921 E(BOND)=2772.711 E(ANGL)=2398.682 | | E(DIHE)=1930.431 E(IMPR)=192.058 E(VDW )=688.085 E(ELEC)=-19644.337 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=68.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.338 E(kin)=9018.456 temperature=501.413 | | Etotal =-11369.793 grad(E)=35.177 E(BOND)=2830.963 E(ANGL)=2447.444 | | E(DIHE)=1942.020 E(IMPR)=197.650 E(VDW )=731.950 E(ELEC)=-19616.498 | | E(HARM)=0.000 E(CDIH)=19.646 E(NCS )=0.000 E(NOE )=77.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.669 E(kin)=55.508 temperature=3.086 | | Etotal =93.369 grad(E)=0.295 E(BOND)=49.455 E(ANGL)=50.204 | | E(DIHE)=11.184 E(IMPR)=7.378 E(VDW )=21.700 E(ELEC)=66.802 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1780.731 E(kin)=9006.647 temperature=500.757 | | Etotal =-10787.378 grad(E)=35.772 E(BOND)=2902.980 E(ANGL)=2479.711 | | E(DIHE)=2000.156 E(IMPR)=195.235 E(VDW )=726.740 E(ELEC)=-19188.724 | | E(HARM)=0.000 E(CDIH)=19.006 E(NCS )=0.000 E(NOE )=77.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=498.386 E(kin)=60.838 temperature=3.382 | | Etotal =500.329 grad(E)=0.555 E(BOND)=100.643 E(ANGL)=65.929 | | E(DIHE)=126.022 E(IMPR)=16.607 E(VDW )=119.863 E(ELEC)=306.769 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=12.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2524.786 E(kin)=9017.928 temperature=501.384 | | Etotal =-11542.714 grad(E)=35.031 E(BOND)=2788.043 E(ANGL)=2489.008 | | E(DIHE)=1929.942 E(IMPR)=202.210 E(VDW )=561.523 E(ELEC)=-19594.808 | | E(HARM)=0.000 E(CDIH)=27.354 E(NCS )=0.000 E(NOE )=54.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2487.338 E(kin)=8996.371 temperature=500.186 | | Etotal =-11483.709 grad(E)=35.073 E(BOND)=2800.900 E(ANGL)=2415.821 | | E(DIHE)=1954.047 E(IMPR)=198.821 E(VDW )=628.726 E(ELEC)=-19569.477 | | E(HARM)=0.000 E(CDIH)=22.339 E(NCS )=0.000 E(NOE )=65.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.754 E(kin)=32.705 temperature=1.818 | | Etotal =38.309 grad(E)=0.124 E(BOND)=46.465 E(ANGL)=36.966 | | E(DIHE)=13.008 E(IMPR)=7.452 E(VDW )=54.953 E(ELEC)=47.179 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=5.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1827.838 E(kin)=9005.962 temperature=500.719 | | Etotal =-10833.800 grad(E)=35.725 E(BOND)=2896.175 E(ANGL)=2475.452 | | E(DIHE)=1997.082 E(IMPR)=195.474 E(VDW )=720.205 E(ELEC)=-19214.108 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=76.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=512.763 E(kin)=59.433 temperature=3.304 | | Etotal =513.720 grad(E)=0.565 E(BOND)=101.223 E(ANGL)=66.348 | | E(DIHE)=122.337 E(IMPR)=16.184 E(VDW )=119.199 E(ELEC)=311.452 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=12.742 | | 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 687079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2554.227 E(kin)=8975.536 temperature=499.027 | | Etotal =-11529.763 grad(E)=35.023 E(BOND)=2764.558 E(ANGL)=2458.302 | | E(DIHE)=1917.318 E(IMPR)=201.954 E(VDW )=632.893 E(ELEC)=-19614.747 | | E(HARM)=0.000 E(CDIH)=22.310 E(NCS )=0.000 E(NOE )=87.649 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2583.183 E(kin)=8995.387 temperature=500.131 | | Etotal =-11578.571 grad(E)=35.038 E(BOND)=2787.999 E(ANGL)=2428.820 | | E(DIHE)=1914.568 E(IMPR)=196.640 E(VDW )=609.780 E(ELEC)=-19609.697 | | E(HARM)=0.000 E(CDIH)=20.011 E(NCS )=0.000 E(NOE )=73.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.469 E(kin)=40.735 temperature=2.265 | | Etotal =43.991 grad(E)=0.222 E(BOND)=52.717 E(ANGL)=37.807 | | E(DIHE)=6.922 E(IMPR)=5.473 E(VDW )=21.903 E(ELEC)=36.167 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=6.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1875.047 E(kin)=9005.301 temperature=500.682 | | Etotal =-10880.348 grad(E)=35.682 E(BOND)=2889.414 E(ANGL)=2472.537 | | E(DIHE)=1991.925 E(IMPR)=195.547 E(VDW )=713.304 E(ELEC)=-19238.832 | | E(HARM)=0.000 E(CDIH)=19.277 E(NCS )=0.000 E(NOE )=76.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=529.116 E(kin)=58.496 temperature=3.252 | | Etotal =529.184 grad(E)=0.574 E(BOND)=102.299 E(ANGL)=65.906 | | E(DIHE)=120.137 E(IMPR)=15.732 E(VDW )=118.595 E(ELEC)=316.529 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=12.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2449.168 E(kin)=8989.809 temperature=499.821 | | Etotal =-11438.976 grad(E)=35.021 E(BOND)=2770.074 E(ANGL)=2443.595 | | E(DIHE)=1937.648 E(IMPR)=205.108 E(VDW )=500.077 E(ELEC)=-19358.945 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=51.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.139 E(kin)=8979.795 temperature=499.264 | | Etotal =-11481.935 grad(E)=35.192 E(BOND)=2806.300 E(ANGL)=2448.922 | | E(DIHE)=1924.520 E(IMPR)=203.827 E(VDW )=600.301 E(ELEC)=-19556.078 | | E(HARM)=0.000 E(CDIH)=19.494 E(NCS )=0.000 E(NOE )=70.779 | | 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)=21.835 E(kin)=41.282 temperature=2.295 | | Etotal =48.722 grad(E)=0.290 E(BOND)=53.561 E(ANGL)=39.912 | | E(DIHE)=17.431 E(IMPR)=4.534 E(VDW )=53.732 E(ELEC)=83.908 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=13.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1911.935 E(kin)=9003.800 temperature=500.599 | | Etotal =-10915.735 grad(E)=35.654 E(BOND)=2884.525 E(ANGL)=2471.148 | | E(DIHE)=1987.960 E(IMPR)=196.034 E(VDW )=706.657 E(ELEC)=-19257.494 | | E(HARM)=0.000 E(CDIH)=19.290 E(NCS )=0.000 E(NOE )=76.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=534.130 E(kin)=57.938 temperature=3.221 | | Etotal =532.672 grad(E)=0.573 E(BOND)=101.984 E(ANGL)=64.905 | | E(DIHE)=117.700 E(IMPR)=15.426 E(VDW )=118.804 E(ELEC)=316.675 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=12.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2615.147 E(kin)=8898.142 temperature=494.724 | | Etotal =-11513.289 grad(E)=35.068 E(BOND)=2758.006 E(ANGL)=2441.056 | | E(DIHE)=1914.470 E(IMPR)=192.929 E(VDW )=462.475 E(ELEC)=-19373.017 | | E(HARM)=0.000 E(CDIH)=13.495 E(NCS )=0.000 E(NOE )=77.298 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2472.504 E(kin)=9011.751 temperature=501.041 | | Etotal =-11484.255 grad(E)=35.240 E(BOND)=2808.416 E(ANGL)=2427.864 | | E(DIHE)=1938.898 E(IMPR)=202.162 E(VDW )=505.914 E(ELEC)=-19456.083 | | E(HARM)=0.000 E(CDIH)=19.373 E(NCS )=0.000 E(NOE )=69.201 | | 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)=97.499 E(kin)=60.476 temperature=3.362 | | Etotal =117.155 grad(E)=0.184 E(BOND)=42.835 E(ANGL)=42.190 | | E(DIHE)=12.504 E(IMPR)=12.919 E(VDW )=77.300 E(ELEC)=55.014 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=12.998 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1943.078 E(kin)=9004.242 temperature=500.623 | | Etotal =-10947.320 grad(E)=35.631 E(BOND)=2880.297 E(ANGL)=2468.744 | | E(DIHE)=1985.234 E(IMPR)=196.374 E(VDW )=695.504 E(ELEC)=-19268.527 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=75.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=535.220 E(kin)=58.110 temperature=3.231 | | Etotal =534.506 grad(E)=0.567 E(BOND)=101.137 E(ANGL)=64.621 | | E(DIHE)=114.972 E(IMPR)=15.361 E(VDW )=125.605 E(ELEC)=311.367 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=12.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2533.059 E(kin)=9031.328 temperature=502.129 | | Etotal =-11564.388 grad(E)=35.157 E(BOND)=2762.146 E(ANGL)=2452.535 | | E(DIHE)=1921.622 E(IMPR)=204.475 E(VDW )=547.405 E(ELEC)=-19542.603 | | E(HARM)=0.000 E(CDIH)=19.726 E(NCS )=0.000 E(NOE )=70.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2527.152 E(kin)=8986.516 temperature=499.638 | | Etotal =-11513.668 grad(E)=35.178 E(BOND)=2802.104 E(ANGL)=2456.674 | | E(DIHE)=1934.947 E(IMPR)=202.402 E(VDW )=517.092 E(ELEC)=-19516.750 | | E(HARM)=0.000 E(CDIH)=19.609 E(NCS )=0.000 E(NOE )=70.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.751 E(kin)=42.421 temperature=2.359 | | Etotal =36.815 grad(E)=0.153 E(BOND)=46.996 E(ANGL)=37.035 | | E(DIHE)=19.173 E(IMPR)=3.851 E(VDW )=59.364 E(ELEC)=81.618 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=7.371 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1973.819 E(kin)=9003.309 temperature=500.571 | | Etotal =-10977.128 grad(E)=35.607 E(BOND)=2876.181 E(ANGL)=2468.108 | | E(DIHE)=1982.587 E(IMPR)=196.692 E(VDW )=686.114 E(ELEC)=-19281.591 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=75.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=537.046 E(kin)=57.528 temperature=3.198 | | Etotal =535.467 grad(E)=0.562 E(BOND)=100.556 E(ANGL)=63.526 | | E(DIHE)=112.554 E(IMPR)=15.038 E(VDW )=129.301 E(ELEC)=308.658 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=12.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2552.884 E(kin)=9057.406 temperature=503.579 | | Etotal =-11610.290 grad(E)=34.981 E(BOND)=2688.591 E(ANGL)=2431.475 | | E(DIHE)=1921.724 E(IMPR)=204.713 E(VDW )=509.894 E(ELEC)=-19472.014 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=83.523 | | 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)=-2535.154 E(kin)=8996.434 temperature=500.189 | | Etotal =-11531.589 grad(E)=35.175 E(BOND)=2799.716 E(ANGL)=2434.641 | | E(DIHE)=1921.211 E(IMPR)=202.015 E(VDW )=572.276 E(ELEC)=-19551.833 | | E(HARM)=0.000 E(CDIH)=18.144 E(NCS )=0.000 E(NOE )=72.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.564 E(kin)=42.636 temperature=2.371 | | Etotal =44.231 grad(E)=0.243 E(BOND)=49.252 E(ANGL)=32.149 | | E(DIHE)=10.173 E(IMPR)=5.593 E(VDW )=38.018 E(ELEC)=47.218 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=5.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2001.885 E(kin)=9002.965 temperature=500.552 | | Etotal =-11004.851 grad(E)=35.585 E(BOND)=2872.358 E(ANGL)=2466.435 | | E(DIHE)=1979.519 E(IMPR)=196.958 E(VDW )=680.422 E(ELEC)=-19295.103 | | E(HARM)=0.000 E(CDIH)=19.252 E(NCS )=0.000 E(NOE )=75.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=537.562 E(kin)=56.896 temperature=3.163 | | Etotal =535.807 grad(E)=0.559 E(BOND)=100.025 E(ANGL)=62.758 | | E(DIHE)=110.540 E(IMPR)=14.756 E(VDW )=128.727 E(ELEC)=306.735 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=12.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2653.163 E(kin)=8878.092 temperature=493.609 | | Etotal =-11531.255 grad(E)=35.282 E(BOND)=2795.623 E(ANGL)=2524.968 | | E(DIHE)=1914.569 E(IMPR)=209.863 E(VDW )=441.570 E(ELEC)=-19509.415 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=75.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.371 E(kin)=9001.825 temperature=500.489 | | Etotal =-11631.196 grad(E)=35.078 E(BOND)=2800.735 E(ANGL)=2421.015 | | E(DIHE)=1905.776 E(IMPR)=200.166 E(VDW )=509.212 E(ELEC)=-19570.918 | | E(HARM)=0.000 E(CDIH)=21.360 E(NCS )=0.000 E(NOE )=81.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.640 E(kin)=49.717 temperature=2.764 | | Etotal =57.901 grad(E)=0.283 E(BOND)=48.351 E(ANGL)=42.696 | | E(DIHE)=5.955 E(IMPR)=6.444 E(VDW )=60.358 E(ELEC)=53.145 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=5.607 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2031.766 E(kin)=9002.911 temperature=500.549 | | Etotal =-11034.677 grad(E)=35.561 E(BOND)=2868.947 E(ANGL)=2464.272 | | E(DIHE)=1976.007 E(IMPR)=197.111 E(VDW )=672.269 E(ELEC)=-19308.237 | | E(HARM)=0.000 E(CDIH)=19.353 E(NCS )=0.000 E(NOE )=75.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=541.427 E(kin)=56.575 temperature=3.145 | | Etotal =539.787 grad(E)=0.559 E(BOND)=99.360 E(ANGL)=62.701 | | E(DIHE)=109.020 E(IMPR)=14.485 E(VDW )=131.470 E(ELEC)=305.272 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=12.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2580.647 E(kin)=8968.472 temperature=498.634 | | Etotal =-11549.119 grad(E)=35.098 E(BOND)=2808.244 E(ANGL)=2461.980 | | E(DIHE)=1914.494 E(IMPR)=188.175 E(VDW )=480.167 E(ELEC)=-19494.832 | | E(HARM)=0.000 E(CDIH)=22.322 E(NCS )=0.000 E(NOE )=70.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.181 E(kin)=8985.888 temperature=499.603 | | Etotal =-11589.069 grad(E)=35.111 E(BOND)=2793.297 E(ANGL)=2433.583 | | E(DIHE)=1931.120 E(IMPR)=194.924 E(VDW )=483.022 E(ELEC)=-19520.526 | | E(HARM)=0.000 E(CDIH)=21.329 E(NCS )=0.000 E(NOE )=74.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.079 E(kin)=55.431 temperature=3.082 | | Etotal =61.568 grad(E)=0.233 E(BOND)=42.713 E(ANGL)=48.115 | | E(DIHE)=10.699 E(IMPR)=8.607 E(VDW )=28.775 E(ELEC)=34.300 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2057.739 E(kin)=9002.137 temperature=500.506 | | Etotal =-11059.876 grad(E)=35.541 E(BOND)=2865.509 E(ANGL)=2462.877 | | E(DIHE)=1973.967 E(IMPR)=197.011 E(VDW )=663.667 E(ELEC)=-19317.887 | | E(HARM)=0.000 E(CDIH)=19.443 E(NCS )=0.000 E(NOE )=75.537 | | 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 1100 steps ----------------------- | E(kin)+E(total)=542.262 E(kin)=56.635 temperature=3.149 | | Etotal =540.031 grad(E)=0.556 E(BOND)=98.767 E(ANGL)=62.441 | | E(DIHE)=106.948 E(IMPR)=14.278 E(VDW )=134.500 E(ELEC)=301.602 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=11.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2519.314 E(kin)=9050.697 temperature=503.206 | | Etotal =-11570.012 grad(E)=35.246 E(BOND)=2805.657 E(ANGL)=2471.578 | | E(DIHE)=1865.915 E(IMPR)=194.868 E(VDW )=453.454 E(ELEC)=-19464.343 | | E(HARM)=0.000 E(CDIH)=25.267 E(NCS )=0.000 E(NOE )=77.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2457.032 E(kin)=8988.067 temperature=499.724 | | Etotal =-11445.099 grad(E)=35.273 E(BOND)=2814.150 E(ANGL)=2467.173 | | E(DIHE)=1887.132 E(IMPR)=199.146 E(VDW )=505.644 E(ELEC)=-19420.413 | | E(HARM)=0.000 E(CDIH)=20.847 E(NCS )=0.000 E(NOE )=81.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.783 E(kin)=64.521 temperature=3.587 | | Etotal =87.122 grad(E)=0.215 E(BOND)=46.753 E(ANGL)=43.636 | | E(DIHE)=14.144 E(IMPR)=10.959 E(VDW )=33.437 E(ELEC)=53.324 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=6.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2075.100 E(kin)=9001.525 temperature=500.472 | | Etotal =-11076.625 grad(E)=35.529 E(BOND)=2863.276 E(ANGL)=2463.064 | | E(DIHE)=1970.191 E(IMPR)=197.104 E(VDW )=656.797 E(ELEC)=-19322.344 | | E(HARM)=0.000 E(CDIH)=19.504 E(NCS )=0.000 E(NOE )=75.784 | | 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 1150 steps ----------------------- | E(kin)+E(total)=536.778 E(kin)=57.072 temperature=3.173 | | Etotal =534.280 grad(E)=0.549 E(BOND)=97.650 E(ANGL)=61.748 | | E(DIHE)=106.126 E(IMPR)=14.157 E(VDW )=135.613 E(ELEC)=295.922 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=11.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2629.605 E(kin)=8982.535 temperature=499.416 | | Etotal =-11612.140 grad(E)=34.945 E(BOND)=2788.295 E(ANGL)=2403.354 | | E(DIHE)=1887.627 E(IMPR)=198.235 E(VDW )=425.238 E(ELEC)=-19401.483 | | E(HARM)=0.000 E(CDIH)=22.927 E(NCS )=0.000 E(NOE )=63.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.421 E(kin)=9004.220 temperature=500.622 | | Etotal =-11606.641 grad(E)=35.148 E(BOND)=2801.927 E(ANGL)=2447.718 | | E(DIHE)=1875.903 E(IMPR)=191.916 E(VDW )=425.529 E(ELEC)=-19442.574 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=71.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.943 E(kin)=38.504 temperature=2.141 | | Etotal =40.858 grad(E)=0.166 E(BOND)=50.286 E(ANGL)=30.014 | | E(DIHE)=10.431 E(IMPR)=3.933 E(VDW )=35.990 E(ELEC)=51.769 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2097.071 E(kin)=9001.638 temperature=500.478 | | Etotal =-11098.709 grad(E)=35.513 E(BOND)=2860.720 E(ANGL)=2462.425 | | E(DIHE)=1966.263 E(IMPR)=196.888 E(VDW )=647.161 E(ELEC)=-19327.354 | | E(HARM)=0.000 E(CDIH)=19.588 E(NCS )=0.000 E(NOE )=75.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=535.977 E(kin)=56.424 temperature=3.137 | | Etotal =533.711 grad(E)=0.544 E(BOND)=96.922 E(ANGL)=60.835 | | E(DIHE)=105.608 E(IMPR)=13.920 E(VDW )=140.763 E(ELEC)=290.877 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=11.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2529.182 E(kin)=9032.484 temperature=502.193 | | Etotal =-11561.665 grad(E)=35.086 E(BOND)=2843.206 E(ANGL)=2413.555 | | E(DIHE)=1908.999 E(IMPR)=199.554 E(VDW )=460.397 E(ELEC)=-19489.650 | | E(HARM)=0.000 E(CDIH)=20.001 E(NCS )=0.000 E(NOE )=82.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2579.327 E(kin)=8982.363 temperature=499.407 | | Etotal =-11561.690 grad(E)=35.150 E(BOND)=2796.346 E(ANGL)=2464.246 | | E(DIHE)=1887.339 E(IMPR)=205.119 E(VDW )=478.822 E(ELEC)=-19484.145 | | E(HARM)=0.000 E(CDIH)=20.268 E(NCS )=0.000 E(NOE )=70.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.716 E(kin)=52.140 temperature=2.899 | | Etotal =62.038 grad(E)=0.213 E(BOND)=47.850 E(ANGL)=29.743 | | E(DIHE)=9.277 E(IMPR)=6.379 E(VDW )=28.716 E(ELEC)=45.670 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2116.362 E(kin)=9000.867 temperature=500.436 | | Etotal =-11117.228 grad(E)=35.499 E(BOND)=2858.145 E(ANGL)=2462.497 | | E(DIHE)=1963.106 E(IMPR)=197.217 E(VDW )=640.427 E(ELEC)=-19333.625 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=75.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=533.649 E(kin)=56.385 temperature=3.135 | | Etotal =530.885 grad(E)=0.539 E(BOND)=96.275 E(ANGL)=59.903 | | E(DIHE)=104.640 E(IMPR)=13.793 E(VDW )=141.926 E(ELEC)=286.797 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=11.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2563.262 E(kin)=9069.029 temperature=504.225 | | Etotal =-11632.291 grad(E)=35.034 E(BOND)=2803.140 E(ANGL)=2435.032 | | E(DIHE)=1908.940 E(IMPR)=181.684 E(VDW )=463.656 E(ELEC)=-19528.366 | | E(HARM)=0.000 E(CDIH)=24.118 E(NCS )=0.000 E(NOE )=79.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.249 E(kin)=8998.249 temperature=500.290 | | Etotal =-11576.498 grad(E)=35.160 E(BOND)=2806.702 E(ANGL)=2425.938 | | E(DIHE)=1889.560 E(IMPR)=188.833 E(VDW )=462.543 E(ELEC)=-19446.243 | | E(HARM)=0.000 E(CDIH)=22.204 E(NCS )=0.000 E(NOE )=73.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.913 E(kin)=41.771 temperature=2.322 | | Etotal =48.455 grad(E)=0.172 E(BOND)=42.645 E(ANGL)=31.261 | | E(DIHE)=9.028 E(IMPR)=5.810 E(VDW )=28.448 E(ELEC)=51.977 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=6.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2134.126 E(kin)=9000.766 temperature=500.430 | | Etotal =-11134.893 grad(E)=35.486 E(BOND)=2856.166 E(ANGL)=2461.091 | | E(DIHE)=1960.277 E(IMPR)=196.895 E(VDW )=633.585 E(ELEC)=-19337.957 | | E(HARM)=0.000 E(CDIH)=19.714 E(NCS )=0.000 E(NOE )=75.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=530.812 E(kin)=55.896 temperature=3.108 | | Etotal =528.100 grad(E)=0.534 E(BOND)=95.290 E(ANGL)=59.476 | | E(DIHE)=103.593 E(IMPR)=13.669 E(VDW )=143.421 E(ELEC)=282.245 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=11.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2611.897 E(kin)=9072.745 temperature=504.432 | | Etotal =-11684.642 grad(E)=34.946 E(BOND)=2863.985 E(ANGL)=2378.931 | | E(DIHE)=1878.899 E(IMPR)=199.282 E(VDW )=565.524 E(ELEC)=-19691.051 | | E(HARM)=0.000 E(CDIH)=22.918 E(NCS )=0.000 E(NOE )=96.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.491 E(kin)=8998.992 temperature=500.331 | | Etotal =-11611.484 grad(E)=35.103 E(BOND)=2803.432 E(ANGL)=2458.578 | | E(DIHE)=1886.377 E(IMPR)=192.235 E(VDW )=511.966 E(ELEC)=-19558.572 | | E(HARM)=0.000 E(CDIH)=19.138 E(NCS )=0.000 E(NOE )=75.362 | | 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)=16.699 E(kin)=48.050 temperature=2.671 | | Etotal =48.480 grad(E)=0.283 E(BOND)=53.191 E(ANGL)=35.404 | | E(DIHE)=12.539 E(IMPR)=5.935 E(VDW )=65.742 E(ELEC)=70.835 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=7.158 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2151.844 E(kin)=9000.700 temperature=500.426 | | Etotal =-11152.544 grad(E)=35.471 E(BOND)=2854.213 E(ANGL)=2460.998 | | E(DIHE)=1957.540 E(IMPR)=196.722 E(VDW )=629.081 E(ELEC)=-19346.128 | | E(HARM)=0.000 E(CDIH)=19.693 E(NCS )=0.000 E(NOE )=75.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=528.676 E(kin)=55.626 temperature=3.093 | | Etotal =526.069 grad(E)=0.531 E(BOND)=94.593 E(ANGL)=58.763 | | E(DIHE)=102.639 E(IMPR)=13.491 E(VDW )=143.162 E(ELEC)=280.416 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=11.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2501.124 E(kin)=8999.114 temperature=500.338 | | Etotal =-11500.239 grad(E)=34.985 E(BOND)=2847.689 E(ANGL)=2473.668 | | E(DIHE)=1872.358 E(IMPR)=200.338 E(VDW )=322.550 E(ELEC)=-19309.707 | | E(HARM)=0.000 E(CDIH)=24.477 E(NCS )=0.000 E(NOE )=68.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.988 E(kin)=8977.091 temperature=499.114 | | Etotal =-11611.079 grad(E)=35.015 E(BOND)=2795.688 E(ANGL)=2440.352 | | E(DIHE)=1883.126 E(IMPR)=207.580 E(VDW )=423.149 E(ELEC)=-19461.201 | | E(HARM)=0.000 E(CDIH)=20.768 E(NCS )=0.000 E(NOE )=79.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.431 E(kin)=48.692 temperature=2.707 | | Etotal =91.790 grad(E)=0.190 E(BOND)=40.670 E(ANGL)=41.665 | | E(DIHE)=13.020 E(IMPR)=8.412 E(VDW )=85.779 E(ELEC)=146.184 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2169.063 E(kin)=8999.857 temperature=500.379 | | Etotal =-11168.920 grad(E)=35.455 E(BOND)=2852.123 E(ANGL)=2460.261 | | E(DIHE)=1954.882 E(IMPR)=197.110 E(VDW )=621.726 E(ELEC)=-19350.238 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=75.484 | | 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 1400 steps ----------------------- | E(kin)+E(total)=526.948 E(kin)=55.566 temperature=3.089 | | Etotal =523.838 grad(E)=0.530 E(BOND)=93.837 E(ANGL)=58.364 | | E(DIHE)=101.761 E(IMPR)=13.494 E(VDW )=146.583 E(ELEC)=277.569 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=11.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2450.485 E(kin)=8985.133 temperature=499.561 | | Etotal =-11435.618 grad(E)=35.268 E(BOND)=2857.056 E(ANGL)=2499.247 | | E(DIHE)=1871.039 E(IMPR)=204.003 E(VDW )=408.251 E(ELEC)=-19368.050 | | E(HARM)=0.000 E(CDIH)=19.578 E(NCS )=0.000 E(NOE )=73.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2471.248 E(kin)=8988.004 temperature=499.720 | | Etotal =-11459.252 grad(E)=35.179 E(BOND)=2807.138 E(ANGL)=2460.866 | | E(DIHE)=1872.791 E(IMPR)=200.191 E(VDW )=362.655 E(ELEC)=-19266.917 | | E(HARM)=0.000 E(CDIH)=23.059 E(NCS )=0.000 E(NOE )=80.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.429 E(kin)=36.603 temperature=2.035 | | Etotal =41.813 grad(E)=0.200 E(BOND)=45.732 E(ANGL)=38.959 | | E(DIHE)=11.828 E(IMPR)=8.680 E(VDW )=18.783 E(ELEC)=42.820 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=11.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2179.483 E(kin)=8999.448 temperature=500.357 | | Etotal =-11178.932 grad(E)=35.446 E(BOND)=2850.572 E(ANGL)=2460.282 | | E(DIHE)=1952.052 E(IMPR)=197.216 E(VDW )=612.793 E(ELEC)=-19347.364 | | E(HARM)=0.000 E(CDIH)=19.846 E(NCS )=0.000 E(NOE )=75.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=520.727 E(kin)=55.064 temperature=3.061 | | Etotal =517.505 grad(E)=0.524 E(BOND)=92.958 E(ANGL)=57.804 | | E(DIHE)=101.130 E(IMPR)=13.369 E(VDW )=151.633 E(ELEC)=273.280 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=11.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2506.087 E(kin)=8940.787 temperature=497.095 | | Etotal =-11446.874 grad(E)=35.456 E(BOND)=2875.717 E(ANGL)=2457.989 | | E(DIHE)=1887.946 E(IMPR)=198.678 E(VDW )=388.836 E(ELEC)=-19359.777 | | E(HARM)=0.000 E(CDIH)=24.113 E(NCS )=0.000 E(NOE )=79.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.672 E(kin)=8999.371 temperature=500.352 | | Etotal =-11509.043 grad(E)=35.181 E(BOND)=2813.985 E(ANGL)=2422.725 | | E(DIHE)=1899.182 E(IMPR)=195.185 E(VDW )=402.920 E(ELEC)=-19343.793 | | E(HARM)=0.000 E(CDIH)=19.907 E(NCS )=0.000 E(NOE )=80.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.840 E(kin)=31.546 temperature=1.754 | | Etotal =35.133 grad(E)=0.119 E(BOND)=38.881 E(ANGL)=44.439 | | E(DIHE)=17.504 E(IMPR)=6.972 E(VDW )=20.911 E(ELEC)=34.957 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=12.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2190.490 E(kin)=8999.446 temperature=500.357 | | Etotal =-11189.935 grad(E)=35.437 E(BOND)=2849.352 E(ANGL)=2459.030 | | E(DIHE)=1950.289 E(IMPR)=197.148 E(VDW )=605.797 E(ELEC)=-19347.245 | | E(HARM)=0.000 E(CDIH)=19.848 E(NCS )=0.000 E(NOE )=75.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=515.421 E(kin)=54.444 temperature=3.027 | | Etotal =512.286 grad(E)=0.518 E(BOND)=91.906 E(ANGL)=57.803 | | E(DIHE)=99.934 E(IMPR)=13.210 E(VDW )=153.818 E(ELEC)=268.763 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=11.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2478.542 E(kin)=9007.543 temperature=500.807 | | Etotal =-11486.085 grad(E)=35.165 E(BOND)=2807.723 E(ANGL)=2431.994 | | E(DIHE)=1869.093 E(IMPR)=199.224 E(VDW )=365.619 E(ELEC)=-19249.416 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=72.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.756 E(kin)=8990.303 temperature=499.848 | | Etotal =-11480.059 grad(E)=35.210 E(BOND)=2816.731 E(ANGL)=2439.770 | | E(DIHE)=1874.018 E(IMPR)=203.427 E(VDW )=388.368 E(ELEC)=-19300.295 | | E(HARM)=0.000 E(CDIH)=20.991 E(NCS )=0.000 E(NOE )=76.930 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.981 E(kin)=42.939 temperature=2.387 | | Etotal =53.179 grad(E)=0.200 E(BOND)=40.358 E(ANGL)=41.659 | | E(DIHE)=5.501 E(IMPR)=12.444 E(VDW )=28.199 E(ELEC)=33.188 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2200.143 E(kin)=8999.151 temperature=500.340 | | Etotal =-11199.294 grad(E)=35.429 E(BOND)=2848.300 E(ANGL)=2458.409 | | E(DIHE)=1947.829 E(IMPR)=197.351 E(VDW )=598.783 E(ELEC)=-19345.731 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=75.880 | | 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 1550 steps ----------------------- | E(kin)+E(total)=509.831 E(kin)=54.135 temperature=3.010 | | Etotal =506.646 grad(E)=0.513 E(BOND)=90.884 E(ANGL)=57.454 | | E(DIHE)=99.233 E(IMPR)=13.233 E(VDW )=156.199 E(ELEC)=264.590 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=11.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2542.322 E(kin)=8972.975 temperature=498.885 | | Etotal =-11515.296 grad(E)=35.244 E(BOND)=2854.940 E(ANGL)=2355.422 | | E(DIHE)=1867.638 E(IMPR)=185.484 E(VDW )=461.555 E(ELEC)=-19352.877 | | E(HARM)=0.000 E(CDIH)=22.154 E(NCS )=0.000 E(NOE )=90.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2514.164 E(kin)=9000.842 temperature=500.434 | | Etotal =-11515.006 grad(E)=35.183 E(BOND)=2809.544 E(ANGL)=2420.647 | | E(DIHE)=1871.154 E(IMPR)=194.507 E(VDW )=375.135 E(ELEC)=-19280.937 | | E(HARM)=0.000 E(CDIH)=16.387 E(NCS )=0.000 E(NOE )=78.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.340 E(kin)=41.591 temperature=2.312 | | Etotal =53.993 grad(E)=0.195 E(BOND)=41.835 E(ANGL)=32.487 | | E(DIHE)=5.893 E(IMPR)=8.264 E(VDW )=30.448 E(ELEC)=52.023 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=9.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2209.956 E(kin)=8999.204 temperature=500.343 | | Etotal =-11209.160 grad(E)=35.422 E(BOND)=2847.089 E(ANGL)=2457.228 | | E(DIHE)=1945.433 E(IMPR)=197.262 E(VDW )=591.794 E(ELEC)=-19343.706 | | E(HARM)=0.000 E(CDIH)=19.776 E(NCS )=0.000 E(NOE )=75.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=504.812 E(kin)=53.788 temperature=2.991 | | Etotal =501.774 grad(E)=0.508 E(BOND)=90.011 E(ANGL)=57.219 | | E(DIHE)=98.582 E(IMPR)=13.115 E(VDW )=158.679 E(ELEC)=260.829 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=11.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2538.940 E(kin)=9030.310 temperature=502.073 | | Etotal =-11569.250 grad(E)=35.012 E(BOND)=2760.344 E(ANGL)=2420.389 | | E(DIHE)=1872.242 E(IMPR)=184.314 E(VDW )=476.912 E(ELEC)=-19373.800 | | E(HARM)=0.000 E(CDIH)=25.435 E(NCS )=0.000 E(NOE )=64.913 | | 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)=-2565.657 E(kin)=8992.155 temperature=499.951 | | Etotal =-11557.812 grad(E)=35.192 E(BOND)=2818.745 E(ANGL)=2404.865 | | E(DIHE)=1875.909 E(IMPR)=184.606 E(VDW )=449.301 E(ELEC)=-19386.954 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=76.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.154 E(kin)=38.968 temperature=2.167 | | Etotal =43.369 grad(E)=0.235 E(BOND)=48.955 E(ANGL)=43.342 | | E(DIHE)=8.811 E(IMPR)=6.142 E(VDW )=17.062 E(ELEC)=39.437 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=7.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2220.735 E(kin)=8998.990 temperature=500.331 | | Etotal =-11219.725 grad(E)=35.415 E(BOND)=2846.230 E(ANGL)=2455.642 | | E(DIHE)=1943.326 E(IMPR)=196.878 E(VDW )=587.476 E(ELEC)=-19345.017 | | E(HARM)=0.000 E(CDIH)=19.769 E(NCS )=0.000 E(NOE )=75.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=500.842 E(kin)=53.413 temperature=2.970 | | Etotal =497.771 grad(E)=0.503 E(BOND)=89.178 E(ANGL)=57.552 | | E(DIHE)=97.818 E(IMPR)=13.140 E(VDW )=158.181 E(ELEC)=257.045 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=11.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2548.527 E(kin)=8986.098 temperature=499.614 | | Etotal =-11534.625 grad(E)=35.368 E(BOND)=2816.963 E(ANGL)=2388.731 | | E(DIHE)=1885.225 E(IMPR)=179.211 E(VDW )=362.945 E(ELEC)=-19289.065 | | E(HARM)=0.000 E(CDIH)=25.645 E(NCS )=0.000 E(NOE )=95.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2594.440 E(kin)=8994.221 temperature=500.066 | | Etotal =-11588.661 grad(E)=35.281 E(BOND)=2826.865 E(ANGL)=2399.241 | | E(DIHE)=1873.004 E(IMPR)=176.690 E(VDW )=457.672 E(ELEC)=-19421.618 | | E(HARM)=0.000 E(CDIH)=19.744 E(NCS )=0.000 E(NOE )=79.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.618 E(kin)=48.979 temperature=2.723 | | Etotal =56.092 grad(E)=0.273 E(BOND)=52.856 E(ANGL)=37.519 | | E(DIHE)=8.466 E(IMPR)=7.818 E(VDW )=44.594 E(ELEC)=77.944 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=8.394 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2231.727 E(kin)=8998.850 temperature=500.323 | | Etotal =-11230.576 grad(E)=35.411 E(BOND)=2845.660 E(ANGL)=2453.983 | | E(DIHE)=1941.258 E(IMPR)=196.285 E(VDW )=583.658 E(ELEC)=-19347.270 | | E(HARM)=0.000 E(CDIH)=19.768 E(NCS )=0.000 E(NOE )=76.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=497.478 E(kin)=53.294 temperature=2.963 | | Etotal =494.436 grad(E)=0.498 E(BOND)=88.384 E(ANGL)=57.854 | | E(DIHE)=97.109 E(IMPR)=13.454 E(VDW )=157.559 E(ELEC)=253.920 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=10.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2601.086 E(kin)=9031.218 temperature=502.123 | | Etotal =-11632.304 grad(E)=35.238 E(BOND)=2832.490 E(ANGL)=2458.743 | | E(DIHE)=1853.973 E(IMPR)=188.867 E(VDW )=469.192 E(ELEC)=-19529.092 | | E(HARM)=0.000 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=74.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2589.059 E(kin)=9000.536 temperature=500.417 | | Etotal =-11589.595 grad(E)=35.366 E(BOND)=2839.762 E(ANGL)=2431.252 | | E(DIHE)=1880.755 E(IMPR)=189.720 E(VDW )=444.250 E(ELEC)=-19476.204 | | E(HARM)=0.000 E(CDIH)=19.050 E(NCS )=0.000 E(NOE )=81.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.998 E(kin)=45.835 temperature=2.548 | | Etotal =61.742 grad(E)=0.188 E(BOND)=40.957 E(ANGL)=36.007 | | E(DIHE)=13.057 E(IMPR)=6.148 E(VDW )=44.615 E(ELEC)=68.812 | | E(HARM)=0.000 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=9.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2241.936 E(kin)=8998.898 temperature=500.326 | | Etotal =-11240.834 grad(E)=35.410 E(BOND)=2845.492 E(ANGL)=2453.333 | | E(DIHE)=1939.529 E(IMPR)=196.097 E(VDW )=579.675 E(ELEC)=-19350.953 | | E(HARM)=0.000 E(CDIH)=19.747 E(NCS )=0.000 E(NOE )=76.245 | | 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 1750 steps ----------------------- | E(kin)+E(total)=493.987 E(kin)=53.096 temperature=2.952 | | Etotal =491.089 grad(E)=0.492 E(BOND)=87.392 E(ANGL)=57.470 | | E(DIHE)=96.267 E(IMPR)=13.346 E(VDW )=157.200 E(ELEC)=251.455 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=10.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2549.867 E(kin)=9033.518 temperature=502.251 | | Etotal =-11583.385 grad(E)=35.384 E(BOND)=2851.358 E(ANGL)=2392.611 | | E(DIHE)=1882.758 E(IMPR)=197.792 E(VDW )=388.047 E(ELEC)=-19394.036 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=81.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2609.537 E(kin)=8988.046 temperature=499.723 | | Etotal =-11597.583 grad(E)=35.301 E(BOND)=2835.242 E(ANGL)=2432.114 | | E(DIHE)=1864.129 E(IMPR)=193.393 E(VDW )=401.790 E(ELEC)=-19415.173 | | E(HARM)=0.000 E(CDIH)=21.636 E(NCS )=0.000 E(NOE )=69.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.623 E(kin)=73.907 temperature=4.109 | | Etotal =93.298 grad(E)=0.318 E(BOND)=52.468 E(ANGL)=48.651 | | E(DIHE)=9.570 E(IMPR)=7.817 E(VDW )=42.185 E(ELEC)=55.743 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=7.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2252.147 E(kin)=8998.597 temperature=500.309 | | Etotal =-11250.744 grad(E)=35.407 E(BOND)=2845.207 E(ANGL)=2452.744 | | E(DIHE)=1937.435 E(IMPR)=196.022 E(VDW )=574.734 E(ELEC)=-19352.737 | | E(HARM)=0.000 E(CDIH)=19.800 E(NCS )=0.000 E(NOE )=76.052 | | 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 1800 steps ----------------------- | E(kin)+E(total)=490.921 E(kin)=53.813 temperature=2.992 | | Etotal =488.004 grad(E)=0.489 E(BOND)=86.629 E(ANGL)=57.349 | | E(DIHE)=95.739 E(IMPR)=13.231 E(VDW )=157.891 E(ELEC)=248.337 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=10.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2615.969 E(kin)=9053.085 temperature=503.339 | | Etotal =-11669.054 grad(E)=35.535 E(BOND)=2830.248 E(ANGL)=2435.023 | | E(DIHE)=1878.136 E(IMPR)=186.736 E(VDW )=287.971 E(ELEC)=-19370.404 | | E(HARM)=0.000 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=64.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2577.345 E(kin)=9003.197 temperature=500.565 | | Etotal =-11580.542 grad(E)=35.332 E(BOND)=2836.855 E(ANGL)=2444.545 | | E(DIHE)=1891.110 E(IMPR)=187.523 E(VDW )=356.076 E(ELEC)=-19383.852 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=69.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.872 E(kin)=45.714 temperature=2.542 | | Etotal =50.225 grad(E)=0.232 E(BOND)=60.821 E(ANGL)=40.742 | | E(DIHE)=8.771 E(IMPR)=6.459 E(VDW )=39.871 E(ELEC)=67.034 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=7.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2260.936 E(kin)=8998.721 temperature=500.316 | | Etotal =-11259.657 grad(E)=35.405 E(BOND)=2844.981 E(ANGL)=2452.522 | | E(DIHE)=1936.183 E(IMPR)=195.792 E(VDW )=568.824 E(ELEC)=-19353.578 | | E(HARM)=0.000 E(CDIH)=19.737 E(NCS )=0.000 E(NOE )=75.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=487.110 E(kin)=53.615 temperature=2.981 | | Etotal =484.397 grad(E)=0.484 E(BOND)=86.044 E(ANGL)=56.980 | | E(DIHE)=94.745 E(IMPR)=13.166 E(VDW )=159.862 E(ELEC)=245.257 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=10.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2827.357 E(kin)=9020.758 temperature=501.541 | | Etotal =-11848.116 grad(E)=35.159 E(BOND)=2790.652 E(ANGL)=2396.540 | | E(DIHE)=1866.944 E(IMPR)=191.376 E(VDW )=384.011 E(ELEC)=-19586.910 | | E(HARM)=0.000 E(CDIH)=23.618 E(NCS )=0.000 E(NOE )=85.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.190 E(kin)=9017.109 temperature=501.339 | | Etotal =-11717.299 grad(E)=35.184 E(BOND)=2823.293 E(ANGL)=2412.937 | | E(DIHE)=1874.179 E(IMPR)=192.941 E(VDW )=352.920 E(ELEC)=-19476.206 | | E(HARM)=0.000 E(CDIH)=21.262 E(NCS )=0.000 E(NOE )=81.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.702 E(kin)=40.732 temperature=2.265 | | Etotal =71.982 grad(E)=0.235 E(BOND)=48.000 E(ANGL)=37.134 | | E(DIHE)=7.279 E(IMPR)=5.235 E(VDW )=51.862 E(ELEC)=73.592 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=13.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2272.496 E(kin)=8999.205 temperature=500.343 | | Etotal =-11271.701 grad(E)=35.399 E(BOND)=2844.411 E(ANGL)=2451.481 | | E(DIHE)=1934.551 E(IMPR)=195.717 E(VDW )=563.143 E(ELEC)=-19356.805 | | E(HARM)=0.000 E(CDIH)=19.777 E(NCS )=0.000 E(NOE )=76.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=485.828 E(kin)=53.397 temperature=2.969 | | Etotal =483.702 grad(E)=0.480 E(BOND)=85.331 E(ANGL)=56.901 | | E(DIHE)=94.023 E(IMPR)=13.028 E(VDW )=161.705 E(ELEC)=243.097 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=11.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2639.944 E(kin)=8974.336 temperature=498.960 | | Etotal =-11614.280 grad(E)=35.576 E(BOND)=2842.322 E(ANGL)=2406.118 | | E(DIHE)=1876.890 E(IMPR)=184.527 E(VDW )=406.776 E(ELEC)=-19418.040 | | E(HARM)=0.000 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=72.170 | | 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)=-2722.217 E(kin)=8970.076 temperature=498.724 | | Etotal =-11692.293 grad(E)=35.159 E(BOND)=2824.059 E(ANGL)=2392.402 | | E(DIHE)=1886.024 E(IMPR)=187.400 E(VDW )=432.932 E(ELEC)=-19502.721 | | E(HARM)=0.000 E(CDIH)=18.437 E(NCS )=0.000 E(NOE )=69.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.591 E(kin)=57.332 temperature=3.188 | | Etotal =75.700 grad(E)=0.286 E(BOND)=45.563 E(ANGL)=40.080 | | E(DIHE)=9.366 E(IMPR)=7.701 E(VDW )=17.214 E(ELEC)=53.629 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=11.934 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2284.027 E(kin)=8998.458 temperature=500.302 | | Etotal =-11282.485 grad(E)=35.393 E(BOND)=2843.889 E(ANGL)=2449.966 | | E(DIHE)=1933.307 E(IMPR)=195.504 E(VDW )=559.804 E(ELEC)=-19360.547 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=75.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=484.906 E(kin)=53.700 temperature=2.986 | | Etotal =482.219 grad(E)=0.477 E(BOND)=84.606 E(ANGL)=57.298 | | E(DIHE)=93.138 E(IMPR)=12.985 E(VDW )=160.964 E(ELEC)=241.219 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=11.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2623.035 E(kin)=9009.470 temperature=500.914 | | Etotal =-11632.505 grad(E)=35.023 E(BOND)=2754.755 E(ANGL)=2451.973 | | E(DIHE)=1849.017 E(IMPR)=183.220 E(VDW )=498.309 E(ELEC)=-19466.551 | | E(HARM)=0.000 E(CDIH)=11.880 E(NCS )=0.000 E(NOE )=84.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.355 E(kin)=8989.377 temperature=499.797 | | Etotal =-11669.732 grad(E)=35.202 E(BOND)=2823.577 E(ANGL)=2400.990 | | E(DIHE)=1876.218 E(IMPR)=182.753 E(VDW )=456.167 E(ELEC)=-19503.052 | | E(HARM)=0.000 E(CDIH)=18.594 E(NCS )=0.000 E(NOE )=75.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.871 E(kin)=45.427 temperature=2.526 | | Etotal =53.515 grad(E)=0.230 E(BOND)=49.323 E(ANGL)=42.343 | | E(DIHE)=10.132 E(IMPR)=4.164 E(VDW )=51.733 E(ELEC)=57.910 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=8.851 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2293.935 E(kin)=8998.231 temperature=500.289 | | Etotal =-11292.166 grad(E)=35.388 E(BOND)=2843.381 E(ANGL)=2448.741 | | E(DIHE)=1931.879 E(IMPR)=195.185 E(VDW )=557.213 E(ELEC)=-19364.109 | | E(HARM)=0.000 E(CDIH)=19.714 E(NCS )=0.000 E(NOE )=75.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=482.806 E(kin)=53.527 temperature=2.976 | | Etotal =480.051 grad(E)=0.474 E(BOND)=83.965 E(ANGL)=57.483 | | E(DIHE)=92.412 E(IMPR)=12.992 E(VDW )=159.970 E(ELEC)=239.397 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=11.041 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.01213 -0.00268 0.03879 ang. mom. [amu A/ps] : -65650.73770 269882.40305 140679.37318 kin. ener. [Kcal/mol] : 0.59805 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 15122 exclusions, 5050 interactions(1-4) and 10072 GB exclusions NBONDS: found 709666 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)=-1394.571 E(kin)=8914.094 temperature=495.611 | | Etotal =-10308.665 grad(E)=34.584 E(BOND)=2707.013 E(ANGL)=2517.590 | | E(DIHE)=3081.694 E(IMPR)=256.507 E(VDW )=498.309 E(ELEC)=-19466.551 | | E(HARM)=0.000 E(CDIH)=11.880 E(NCS )=0.000 E(NOE )=84.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1399.502 E(kin)=8916.837 temperature=495.764 | | Etotal =-10316.340 grad(E)=35.559 E(BOND)=2787.450 E(ANGL)=2591.522 | | E(DIHE)=2945.017 E(IMPR)=223.315 E(VDW )=419.956 E(ELEC)=-19361.624 | | E(HARM)=0.000 E(CDIH)=14.730 E(NCS )=0.000 E(NOE )=63.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1327.210 E(kin)=8996.410 temperature=500.188 | | Etotal =-10323.620 grad(E)=35.265 E(BOND)=2844.357 E(ANGL)=2506.887 | | E(DIHE)=2986.009 E(IMPR)=234.533 E(VDW )=443.222 E(ELEC)=-19434.918 | | E(HARM)=0.000 E(CDIH)=18.816 E(NCS )=0.000 E(NOE )=77.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.298 E(kin)=86.913 temperature=4.832 | | Etotal =110.474 grad(E)=0.437 E(BOND)=51.520 E(ANGL)=44.533 | | E(DIHE)=47.841 E(IMPR)=10.471 E(VDW )=49.031 E(ELEC)=40.657 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=10.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1488.246 E(kin)=9023.795 temperature=501.710 | | Etotal =-10512.040 grad(E)=35.411 E(BOND)=2817.762 E(ANGL)=2536.938 | | E(DIHE)=2954.010 E(IMPR)=222.768 E(VDW )=525.007 E(ELEC)=-19670.932 | | E(HARM)=0.000 E(CDIH)=18.524 E(NCS )=0.000 E(NOE )=83.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1433.204 E(kin)=9007.098 temperature=500.782 | | Etotal =-10440.303 grad(E)=35.133 E(BOND)=2831.553 E(ANGL)=2514.521 | | E(DIHE)=2960.532 E(IMPR)=218.906 E(VDW )=486.642 E(ELEC)=-19540.268 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=71.815 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.160 E(kin)=44.269 temperature=2.461 | | Etotal =59.121 grad(E)=0.280 E(BOND)=39.173 E(ANGL)=37.333 | | E(DIHE)=5.906 E(IMPR)=7.916 E(VDW )=39.355 E(ELEC)=88.525 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=8.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1380.207 E(kin)=9001.754 temperature=500.485 | | Etotal =-10381.961 grad(E)=35.199 E(BOND)=2837.955 E(ANGL)=2510.704 | | E(DIHE)=2973.270 E(IMPR)=226.720 E(VDW )=464.932 E(ELEC)=-19487.593 | | E(HARM)=0.000 E(CDIH)=17.406 E(NCS )=0.000 E(NOE )=74.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=78.186 E(kin)=69.177 temperature=3.846 | | Etotal =106.083 grad(E)=0.373 E(BOND)=46.211 E(ANGL)=41.267 | | E(DIHE)=36.388 E(IMPR)=12.133 E(VDW )=49.475 E(ELEC)=86.715 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1382.585 E(kin)=9008.949 temperature=500.885 | | Etotal =-10391.534 grad(E)=35.392 E(BOND)=2841.803 E(ANGL)=2492.894 | | E(DIHE)=2946.696 E(IMPR)=243.127 E(VDW )=473.358 E(ELEC)=-19501.031 | | E(HARM)=0.000 E(CDIH)=24.395 E(NCS )=0.000 E(NOE )=87.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1423.974 E(kin)=8979.599 temperature=499.253 | | Etotal =-10403.574 grad(E)=35.095 E(BOND)=2829.304 E(ANGL)=2510.328 | | E(DIHE)=2960.991 E(IMPR)=232.599 E(VDW )=509.093 E(ELEC)=-19547.522 | | E(HARM)=0.000 E(CDIH)=16.929 E(NCS )=0.000 E(NOE )=84.704 | | 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)=63.830 E(kin)=46.326 temperature=2.576 | | Etotal =70.961 grad(E)=0.213 E(BOND)=53.486 E(ANGL)=45.283 | | E(DIHE)=11.038 E(IMPR)=7.000 E(VDW )=34.675 E(ELEC)=83.272 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=6.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1394.796 E(kin)=8994.369 temperature=500.074 | | Etotal =-10389.165 grad(E)=35.164 E(BOND)=2835.072 E(ANGL)=2510.579 | | E(DIHE)=2969.177 E(IMPR)=228.679 E(VDW )=479.652 E(ELEC)=-19507.569 | | E(HARM)=0.000 E(CDIH)=17.247 E(NCS )=0.000 E(NOE )=77.997 | | 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 150 steps ----------------------- | E(kin)+E(total)=76.545 E(kin)=63.362 temperature=3.523 | | Etotal =96.357 grad(E)=0.332 E(BOND)=48.927 E(ANGL)=42.648 | | E(DIHE)=30.933 E(IMPR)=11.052 E(VDW )=49.659 E(ELEC)=90.125 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=9.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1421.006 E(kin)=9050.384 temperature=503.189 | | Etotal =-10471.390 grad(E)=35.148 E(BOND)=2840.954 E(ANGL)=2516.255 | | E(DIHE)=2919.154 E(IMPR)=215.005 E(VDW )=459.689 E(ELEC)=-19523.443 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=85.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1399.064 E(kin)=8998.149 temperature=500.284 | | Etotal =-10397.214 grad(E)=35.131 E(BOND)=2829.407 E(ANGL)=2518.181 | | E(DIHE)=2931.762 E(IMPR)=232.158 E(VDW )=451.626 E(ELEC)=-19462.720 | | E(HARM)=0.000 E(CDIH)=19.821 E(NCS )=0.000 E(NOE )=82.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.492 E(kin)=43.649 temperature=2.427 | | Etotal =49.752 grad(E)=0.236 E(BOND)=52.422 E(ANGL)=29.416 | | E(DIHE)=13.378 E(IMPR)=12.127 E(VDW )=12.496 E(ELEC)=49.927 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=12.847 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1395.863 E(kin)=8995.314 temperature=500.127 | | Etotal =-10391.177 grad(E)=35.156 E(BOND)=2833.655 E(ANGL)=2512.479 | | E(DIHE)=2959.823 E(IMPR)=229.549 E(VDW )=472.646 E(ELEC)=-19496.357 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=79.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=67.437 E(kin)=59.077 temperature=3.285 | | Etotal =87.146 grad(E)=0.311 E(BOND)=49.884 E(ANGL)=39.891 | | E(DIHE)=32.014 E(IMPR)=11.430 E(VDW )=45.120 E(ELEC)=84.215 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=10.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.07098 0.02945 -0.03272 ang. mom. [amu A/ps] : 128236.50735 -36195.78608 -75782.16935 kin. ener. [Kcal/mol] : 2.51517 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-1730.607 E(kin)=8639.998 temperature=480.372 | | Etotal =-10370.605 grad(E)=34.682 E(BOND)=2791.960 E(ANGL)=2580.033 | | E(DIHE)=2919.154 E(IMPR)=301.007 E(VDW )=459.689 E(ELEC)=-19523.443 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=85.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2176.535 E(kin)=8614.203 temperature=478.938 | | Etotal =-10790.739 grad(E)=34.203 E(BOND)=2718.858 E(ANGL)=2390.163 | | E(DIHE)=2927.611 E(IMPR)=260.517 E(VDW )=382.118 E(ELEC)=-19586.294 | | E(HARM)=0.000 E(CDIH)=16.391 E(NCS )=0.000 E(NOE )=99.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2022.299 E(kin)=8597.734 temperature=478.022 | | Etotal =-10620.033 grad(E)=34.657 E(BOND)=2760.844 E(ANGL)=2450.743 | | E(DIHE)=2923.570 E(IMPR)=278.771 E(VDW )=380.824 E(ELEC)=-19519.307 | | E(HARM)=0.000 E(CDIH)=17.605 E(NCS )=0.000 E(NOE )=86.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.824 E(kin)=54.641 temperature=3.038 | | Etotal =107.403 grad(E)=0.224 E(BOND)=54.730 E(ANGL)=38.871 | | E(DIHE)=12.955 E(IMPR)=13.201 E(VDW )=42.380 E(ELEC)=52.485 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=7.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2275.308 E(kin)=8534.345 temperature=474.498 | | Etotal =-10809.653 grad(E)=34.362 E(BOND)=2690.074 E(ANGL)=2352.317 | | E(DIHE)=2946.393 E(IMPR)=260.049 E(VDW )=425.187 E(ELEC)=-19580.046 | | E(HARM)=0.000 E(CDIH)=16.036 E(NCS )=0.000 E(NOE )=80.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2279.723 E(kin)=8553.903 temperature=475.585 | | Etotal =-10833.625 grad(E)=34.412 E(BOND)=2722.528 E(ANGL)=2373.412 | | E(DIHE)=2943.359 E(IMPR)=248.713 E(VDW )=371.093 E(ELEC)=-19587.828 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=79.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.065 E(kin)=46.525 temperature=2.587 | | Etotal =45.028 grad(E)=0.174 E(BOND)=49.142 E(ANGL)=27.133 | | E(DIHE)=17.261 E(IMPR)=7.612 E(VDW )=40.826 E(ELEC)=43.905 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2151.011 E(kin)=8575.818 temperature=476.803 | | Etotal =-10726.829 grad(E)=34.535 E(BOND)=2741.686 E(ANGL)=2412.077 | | E(DIHE)=2933.465 E(IMPR)=263.742 E(VDW )=375.959 E(ELEC)=-19553.568 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=83.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.966 E(kin)=55.276 temperature=3.073 | | Etotal =134.859 grad(E)=0.235 E(BOND)=55.427 E(ANGL)=51.172 | | E(DIHE)=18.188 E(IMPR)=18.492 E(VDW )=41.894 E(ELEC)=59.287 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=7.936 | | 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 704351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2286.844 E(kin)=8710.269 temperature=484.279 | | Etotal =-10997.113 grad(E)=34.019 E(BOND)=2614.145 E(ANGL)=2369.967 | | E(DIHE)=2929.330 E(IMPR)=255.761 E(VDW )=488.963 E(ELEC)=-19741.485 | | E(HARM)=0.000 E(CDIH)=17.567 E(NCS )=0.000 E(NOE )=68.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.975 E(kin)=8549.115 temperature=475.319 | | Etotal =-10799.090 grad(E)=34.489 E(BOND)=2725.461 E(ANGL)=2394.089 | | E(DIHE)=2915.921 E(IMPR)=253.004 E(VDW )=507.084 E(ELEC)=-19687.740 | | E(HARM)=0.000 E(CDIH)=16.790 E(NCS )=0.000 E(NOE )=76.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.814 E(kin)=73.415 temperature=4.082 | | Etotal =85.888 grad(E)=0.249 E(BOND)=54.979 E(ANGL)=50.341 | | E(DIHE)=9.804 E(IMPR)=4.880 E(VDW )=54.417 E(ELEC)=61.733 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=7.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2183.999 E(kin)=8566.917 temperature=476.309 | | Etotal =-10750.916 grad(E)=34.519 E(BOND)=2736.278 E(ANGL)=2406.081 | | E(DIHE)=2927.617 E(IMPR)=260.163 E(VDW )=419.667 E(ELEC)=-19598.292 | | E(HARM)=0.000 E(CDIH)=16.629 E(NCS )=0.000 E(NOE )=80.942 | | 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)=142.005 E(kin)=63.182 temperature=3.513 | | Etotal =125.475 grad(E)=0.241 E(BOND)=55.805 E(ANGL)=51.598 | | E(DIHE)=17.915 E(IMPR)=16.172 E(VDW )=77.317 E(ELEC)=87.259 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=8.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2396.028 E(kin)=8601.911 temperature=478.254 | | Etotal =-10997.940 grad(E)=34.092 E(BOND)=2635.897 E(ANGL)=2354.794 | | E(DIHE)=2947.391 E(IMPR)=261.289 E(VDW )=483.854 E(ELEC)=-19781.497 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=82.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.071 E(kin)=8554.474 temperature=475.617 | | Etotal =-10944.545 grad(E)=34.263 E(BOND)=2697.771 E(ANGL)=2399.534 | | E(DIHE)=2946.473 E(IMPR)=257.865 E(VDW )=470.206 E(ELEC)=-19814.644 | | E(HARM)=0.000 E(CDIH)=17.765 E(NCS )=0.000 E(NOE )=80.484 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.522 E(kin)=49.685 temperature=2.762 | | Etotal =48.455 grad(E)=0.279 E(BOND)=50.569 E(ANGL)=37.086 | | E(DIHE)=13.610 E(IMPR)=6.753 E(VDW )=26.789 E(ELEC)=38.801 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=5.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2235.517 E(kin)=8563.806 temperature=476.136 | | Etotal =-10799.323 grad(E)=34.455 E(BOND)=2726.651 E(ANGL)=2404.444 | | E(DIHE)=2932.331 E(IMPR)=259.588 E(VDW )=432.302 E(ELEC)=-19652.380 | | E(HARM)=0.000 E(CDIH)=16.913 E(NCS )=0.000 E(NOE )=80.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.707 E(kin)=60.334 temperature=3.354 | | Etotal =139.372 grad(E)=0.274 E(BOND)=57.035 E(ANGL)=48.463 | | E(DIHE)=18.807 E(IMPR)=14.441 E(VDW )=71.706 E(ELEC)=121.916 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=7.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.02948 0.01543 -0.05542 ang. mom. [amu A/ps] :-437049.23141-160036.01579 508985.82713 kin. ener. [Kcal/mol] : 1.50645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-2838.458 E(kin)=8038.710 temperature=446.941 | | Etotal =-10877.168 grad(E)=33.676 E(BOND)=2588.052 E(ANGL)=2418.894 | | E(DIHE)=2947.391 E(IMPR)=365.804 E(VDW )=483.854 E(ELEC)=-19781.497 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=82.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3181.364 E(kin)=8129.918 temperature=452.012 | | Etotal =-11311.282 grad(E)=33.399 E(BOND)=2604.202 E(ANGL)=2190.940 | | E(DIHE)=2904.643 E(IMPR)=295.546 E(VDW )=418.997 E(ELEC)=-19827.674 | | E(HARM)=0.000 E(CDIH)=24.463 E(NCS )=0.000 E(NOE )=77.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3049.531 E(kin)=8138.632 temperature=452.497 | | Etotal =-11188.163 grad(E)=33.362 E(BOND)=2631.394 E(ANGL)=2280.159 | | E(DIHE)=2917.317 E(IMPR)=315.529 E(VDW )=435.130 E(ELEC)=-19865.218 | | E(HARM)=0.000 E(CDIH)=18.635 E(NCS )=0.000 E(NOE )=78.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.136 E(kin)=60.439 temperature=3.360 | | Etotal =110.905 grad(E)=0.239 E(BOND)=45.513 E(ANGL)=50.987 | | E(DIHE)=15.994 E(IMPR)=17.050 E(VDW )=16.179 E(ELEC)=43.102 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=10.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3227.182 E(kin)=8040.342 temperature=447.032 | | Etotal =-11267.525 grad(E)=33.352 E(BOND)=2629.637 E(ANGL)=2179.231 | | E(DIHE)=2936.751 E(IMPR)=299.839 E(VDW )=509.376 E(ELEC)=-19920.418 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=87.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3222.324 E(kin)=8097.277 temperature=450.197 | | Etotal =-11319.601 grad(E)=33.182 E(BOND)=2616.435 E(ANGL)=2206.480 | | E(DIHE)=2915.334 E(IMPR)=303.579 E(VDW )=424.555 E(ELEC)=-19872.043 | | E(HARM)=0.000 E(CDIH)=18.343 E(NCS )=0.000 E(NOE )=67.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.654 E(kin)=63.945 temperature=3.555 | | Etotal =80.720 grad(E)=0.213 E(BOND)=38.568 E(ANGL)=34.451 | | E(DIHE)=13.889 E(IMPR)=9.627 E(VDW )=28.786 E(ELEC)=57.661 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=9.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3135.927 E(kin)=8117.955 temperature=451.347 | | Etotal =-11253.882 grad(E)=33.272 E(BOND)=2623.914 E(ANGL)=2243.320 | | E(DIHE)=2916.326 E(IMPR)=309.554 E(VDW )=429.842 E(ELEC)=-19868.630 | | E(HARM)=0.000 E(CDIH)=18.489 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 100 steps ----------------------- | E(kin)+E(total)=125.748 E(kin)=65.563 temperature=3.645 | | Etotal =117.161 grad(E)=0.244 E(BOND)=42.842 E(ANGL)=57.013 | | E(DIHE)=15.012 E(IMPR)=15.079 E(VDW )=23.941 E(ELEC)=51.019 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=11.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3447.246 E(kin)=8059.335 temperature=448.088 | | Etotal =-11506.581 grad(E)=33.085 E(BOND)=2574.937 E(ANGL)=2279.417 | | E(DIHE)=2937.817 E(IMPR)=283.800 E(VDW )=494.057 E(ELEC)=-20172.653 | | E(HARM)=0.000 E(CDIH)=21.507 E(NCS )=0.000 E(NOE )=74.538 | | 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)=-3297.442 E(kin)=8120.691 temperature=451.499 | | Etotal =-11418.133 grad(E)=33.124 E(BOND)=2611.660 E(ANGL)=2206.989 | | E(DIHE)=2919.615 E(IMPR)=297.479 E(VDW )=470.738 E(ELEC)=-20026.916 | | E(HARM)=0.000 E(CDIH)=19.799 E(NCS )=0.000 E(NOE )=82.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.531 E(kin)=58.183 temperature=3.235 | | Etotal =125.667 grad(E)=0.222 E(BOND)=37.650 E(ANGL)=39.996 | | E(DIHE)=12.524 E(IMPR)=10.330 E(VDW )=31.268 E(ELEC)=88.132 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3189.766 E(kin)=8118.867 temperature=451.398 | | Etotal =-11308.632 grad(E)=33.223 E(BOND)=2619.830 E(ANGL)=2231.210 | | E(DIHE)=2917.422 E(IMPR)=305.529 E(VDW )=443.474 E(ELEC)=-19921.392 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=76.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.103 E(kin)=63.212 temperature=3.514 | | Etotal =142.865 grad(E)=0.247 E(BOND)=41.587 E(ANGL)=54.713 | | E(DIHE)=14.315 E(IMPR)=14.818 E(VDW )=32.858 E(ELEC)=99.459 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=11.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3419.024 E(kin)=8058.580 temperature=448.046 | | Etotal =-11477.604 grad(E)=33.337 E(BOND)=2665.945 E(ANGL)=2183.386 | | E(DIHE)=2906.682 E(IMPR)=290.352 E(VDW )=468.081 E(ELEC)=-20099.602 | | E(HARM)=0.000 E(CDIH)=19.246 E(NCS )=0.000 E(NOE )=88.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3407.239 E(kin)=8091.398 temperature=449.870 | | Etotal =-11498.636 grad(E)=33.014 E(BOND)=2598.125 E(ANGL)=2213.385 | | E(DIHE)=2915.248 E(IMPR)=299.635 E(VDW )=478.201 E(ELEC)=-20096.255 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=75.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.575 E(kin)=47.005 temperature=2.613 | | Etotal =53.500 grad(E)=0.191 E(BOND)=41.245 E(ANGL)=32.098 | | E(DIHE)=6.736 E(IMPR)=8.837 E(VDW )=18.934 E(ELEC)=29.664 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=8.107 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3244.134 E(kin)=8112.000 temperature=451.016 | | Etotal =-11356.133 grad(E)=33.171 E(BOND)=2614.404 E(ANGL)=2226.753 | | E(DIHE)=2916.879 E(IMPR)=304.056 E(VDW )=452.156 E(ELEC)=-19965.108 | | E(HARM)=0.000 E(CDIH)=18.462 E(NCS )=0.000 E(NOE )=76.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.867 E(kin)=60.751 temperature=3.378 | | Etotal =150.972 grad(E)=0.251 E(BOND)=42.552 E(ANGL)=50.619 | | E(DIHE)=12.881 E(IMPR)=13.810 E(VDW )=33.548 E(ELEC)=115.638 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=10.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.04146 0.07418 0.00399 ang. mom. [amu A/ps] : 78498.71884 292452.33891 159104.26968 kin. ener. [Kcal/mol] : 2.60944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-3734.340 E(kin)=7616.509 temperature=423.467 | | Etotal =-11350.850 grad(E)=33.036 E(BOND)=2621.350 E(ANGL)=2238.595 | | E(DIHE)=2906.682 E(IMPR)=406.492 E(VDW )=468.081 E(ELEC)=-20099.602 | | E(HARM)=0.000 E(CDIH)=19.246 E(NCS )=0.000 E(NOE )=88.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4232.055 E(kin)=7705.267 temperature=428.402 | | Etotal =-11937.321 grad(E)=32.302 E(BOND)=2516.963 E(ANGL)=2127.947 | | E(DIHE)=2880.321 E(IMPR)=327.077 E(VDW )=474.975 E(ELEC)=-20354.220 | | E(HARM)=0.000 E(CDIH)=21.236 E(NCS )=0.000 E(NOE )=68.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4009.144 E(kin)=7706.048 temperature=428.445 | | Etotal =-11715.192 grad(E)=32.530 E(BOND)=2547.844 E(ANGL)=2132.557 | | E(DIHE)=2906.352 E(IMPR)=346.783 E(VDW )=511.473 E(ELEC)=-20252.597 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=75.926 | | 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)=174.420 E(kin)=48.843 temperature=2.716 | | Etotal =168.765 grad(E)=0.272 E(BOND)=40.304 E(ANGL)=39.569 | | E(DIHE)=17.120 E(IMPR)=22.778 E(VDW )=20.316 E(ELEC)=109.769 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=6.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4353.373 E(kin)=7682.950 temperature=427.161 | | Etotal =-12036.323 grad(E)=32.268 E(BOND)=2507.104 E(ANGL)=2031.227 | | E(DIHE)=2901.263 E(IMPR)=305.703 E(VDW )=508.022 E(ELEC)=-20391.038 | | E(HARM)=0.000 E(CDIH)=27.759 E(NCS )=0.000 E(NOE )=73.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4324.315 E(kin)=7659.724 temperature=425.870 | | Etotal =-11984.039 grad(E)=32.206 E(BOND)=2507.680 E(ANGL)=2085.841 | | E(DIHE)=2892.932 E(IMPR)=320.849 E(VDW )=453.104 E(ELEC)=-20343.042 | | E(HARM)=0.000 E(CDIH)=19.654 E(NCS )=0.000 E(NOE )=78.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.536 E(kin)=39.612 temperature=2.202 | | Etotal =37.532 grad(E)=0.152 E(BOND)=39.778 E(ANGL)=36.085 | | E(DIHE)=9.912 E(IMPR)=13.295 E(VDW )=34.762 E(ELEC)=57.058 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=4.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4166.730 E(kin)=7682.886 temperature=427.158 | | Etotal =-11849.616 grad(E)=32.368 E(BOND)=2527.762 E(ANGL)=2109.199 | | E(DIHE)=2899.642 E(IMPR)=333.816 E(VDW )=482.288 E(ELEC)=-20297.819 | | E(HARM)=0.000 E(CDIH)=18.062 E(NCS )=0.000 E(NOE )=77.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.198 E(kin)=50.138 temperature=2.788 | | Etotal =181.699 grad(E)=0.274 E(BOND)=44.795 E(ANGL)=44.492 | | E(DIHE)=15.514 E(IMPR)=22.715 E(VDW )=40.771 E(ELEC)=98.476 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4439.469 E(kin)=7685.385 temperature=427.297 | | Etotal =-12124.854 grad(E)=31.934 E(BOND)=2455.037 E(ANGL)=2082.041 | | E(DIHE)=2894.478 E(IMPR)=309.941 E(VDW )=591.562 E(ELEC)=-20532.127 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=62.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4434.296 E(kin)=7653.681 temperature=425.534 | | Etotal =-12087.977 grad(E)=32.107 E(BOND)=2502.730 E(ANGL)=2071.505 | | E(DIHE)=2905.633 E(IMPR)=310.226 E(VDW )=531.492 E(ELEC)=-20491.715 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=66.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.743 E(kin)=32.924 temperature=1.831 | | Etotal =34.826 grad(E)=0.146 E(BOND)=31.958 E(ANGL)=36.200 | | E(DIHE)=7.360 E(IMPR)=14.037 E(VDW )=35.025 E(ELEC)=44.270 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=9.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4255.918 E(kin)=7673.151 temperature=426.616 | | Etotal =-11929.070 grad(E)=32.281 E(BOND)=2519.418 E(ANGL)=2096.634 | | E(DIHE)=2901.639 E(IMPR)=325.953 E(VDW )=498.690 E(ELEC)=-20362.451 | | E(HARM)=0.000 E(CDIH)=17.386 E(NCS )=0.000 E(NOE )=73.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.825 E(kin)=47.189 temperature=2.624 | | Etotal =187.189 grad(E)=0.269 E(BOND)=42.631 E(ANGL)=45.522 | | E(DIHE)=13.656 E(IMPR)=23.093 E(VDW )=45.333 E(ELEC)=124.390 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=8.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4443.577 E(kin)=7727.569 temperature=429.642 | | Etotal =-12171.146 grad(E)=31.889 E(BOND)=2511.900 E(ANGL)=2040.035 | | E(DIHE)=2901.988 E(IMPR)=319.118 E(VDW )=517.812 E(ELEC)=-20564.171 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=83.285 | | 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)=-4441.761 E(kin)=7645.841 temperature=425.098 | | Etotal =-12087.602 grad(E)=32.112 E(BOND)=2506.719 E(ANGL)=2083.602 | | E(DIHE)=2905.634 E(IMPR)=312.562 E(VDW )=586.975 E(ELEC)=-20575.575 | | E(HARM)=0.000 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=77.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.795 E(kin)=33.632 temperature=1.870 | | Etotal =33.801 grad(E)=0.147 E(BOND)=38.933 E(ANGL)=47.905 | | E(DIHE)=14.027 E(IMPR)=6.615 E(VDW )=40.269 E(ELEC)=56.710 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=6.603 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4302.379 E(kin)=7666.324 temperature=426.237 | | Etotal =-11968.703 grad(E)=32.239 E(BOND)=2516.243 E(ANGL)=2093.376 | | E(DIHE)=2902.638 E(IMPR)=322.605 E(VDW )=520.761 E(ELEC)=-20415.732 | | E(HARM)=0.000 E(CDIH)=16.855 E(NCS )=0.000 E(NOE )=74.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.241 E(kin)=45.746 temperature=2.543 | | Etotal =176.856 grad(E)=0.255 E(BOND)=42.098 E(ANGL)=46.473 | | E(DIHE)=13.859 E(IMPR)=21.084 E(VDW )=58.380 E(ELEC)=144.656 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=8.427 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.05435 0.01061 -0.02644 ang. mom. [amu A/ps] : -47294.17460 252319.88358 92932.91338 kin. ener. [Kcal/mol] : 1.35762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-4858.304 E(kin)=7170.069 temperature=398.646 | | Etotal =-12028.373 grad(E)=31.657 E(BOND)=2469.031 E(ANGL)=2098.030 | | E(DIHE)=2901.988 E(IMPR)=446.765 E(VDW )=517.812 E(ELEC)=-20564.171 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=83.285 | | 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 715560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5243.784 E(kin)=7235.111 temperature=402.262 | | Etotal =-12478.895 grad(E)=31.034 E(BOND)=2370.429 E(ANGL)=1976.580 | | E(DIHE)=2907.239 E(IMPR)=339.157 E(VDW )=504.400 E(ELEC)=-20666.623 | | E(HARM)=0.000 E(CDIH)=17.981 E(NCS )=0.000 E(NOE )=71.942 | | 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)=-5084.402 E(kin)=7242.634 temperature=402.680 | | Etotal =-12327.035 grad(E)=31.405 E(BOND)=2404.534 E(ANGL)=2030.937 | | E(DIHE)=2906.542 E(IMPR)=350.357 E(VDW )=505.117 E(ELEC)=-20619.384 | | E(HARM)=0.000 E(CDIH)=16.597 E(NCS )=0.000 E(NOE )=78.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.155 E(kin)=46.707 temperature=2.597 | | Etotal =112.590 grad(E)=0.252 E(BOND)=44.034 E(ANGL)=40.550 | | E(DIHE)=10.671 E(IMPR)=26.332 E(VDW )=12.203 E(ELEC)=46.796 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5323.134 E(kin)=7203.332 temperature=400.495 | | Etotal =-12526.465 grad(E)=31.155 E(BOND)=2347.814 E(ANGL)=2035.486 | | E(DIHE)=2944.126 E(IMPR)=331.498 E(VDW )=620.017 E(ELEC)=-20892.793 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=72.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5234.029 E(kin)=7204.329 temperature=400.551 | | Etotal =-12438.357 grad(E)=31.227 E(BOND)=2391.464 E(ANGL)=1996.567 | | E(DIHE)=2934.174 E(IMPR)=330.820 E(VDW )=570.314 E(ELEC)=-20748.270 | | E(HARM)=0.000 E(CDIH)=17.356 E(NCS )=0.000 E(NOE )=69.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.534 E(kin)=44.342 temperature=2.465 | | Etotal =62.218 grad(E)=0.176 E(BOND)=44.506 E(ANGL)=35.365 | | E(DIHE)=11.709 E(IMPR)=6.718 E(VDW )=22.251 E(ELEC)=76.389 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5159.215 E(kin)=7223.481 temperature=401.615 | | Etotal =-12382.696 grad(E)=31.316 E(BOND)=2397.999 E(ANGL)=2013.752 | | E(DIHE)=2920.358 E(IMPR)=340.589 E(VDW )=537.715 E(ELEC)=-20683.827 | | E(HARM)=0.000 E(CDIH)=16.977 E(NCS )=0.000 E(NOE )=73.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.155 E(kin)=49.404 temperature=2.747 | | Etotal =106.639 grad(E)=0.235 E(BOND)=44.750 E(ANGL)=41.747 | | E(DIHE)=17.787 E(IMPR)=21.556 E(VDW )=37.211 E(ELEC)=90.363 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=7.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5415.700 E(kin)=7173.476 temperature=398.835 | | Etotal =-12589.175 grad(E)=31.086 E(BOND)=2305.472 E(ANGL)=2040.262 | | E(DIHE)=2884.909 E(IMPR)=307.127 E(VDW )=527.903 E(ELEC)=-20739.371 | | E(HARM)=0.000 E(CDIH)=17.296 E(NCS )=0.000 E(NOE )=67.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5388.877 E(kin)=7204.970 temperature=400.586 | | Etotal =-12593.848 grad(E)=31.046 E(BOND)=2379.074 E(ANGL)=1980.706 | | E(DIHE)=2899.415 E(IMPR)=317.500 E(VDW )=556.882 E(ELEC)=-20819.613 | | E(HARM)=0.000 E(CDIH)=17.843 E(NCS )=0.000 E(NOE )=74.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.390 E(kin)=38.497 temperature=2.140 | | Etotal =62.194 grad(E)=0.150 E(BOND)=44.166 E(ANGL)=38.240 | | E(DIHE)=18.707 E(IMPR)=16.976 E(VDW )=33.707 E(ELEC)=36.173 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=6.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5235.769 E(kin)=7217.311 temperature=401.272 | | Etotal =-12453.080 grad(E)=31.226 E(BOND)=2391.691 E(ANGL)=2002.737 | | E(DIHE)=2913.377 E(IMPR)=332.892 E(VDW )=544.104 E(ELEC)=-20729.089 | | E(HARM)=0.000 E(CDIH)=17.265 E(NCS )=0.000 E(NOE )=73.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.092 E(kin)=46.875 temperature=2.606 | | Etotal =137.034 grad(E)=0.246 E(BOND)=45.441 E(ANGL)=43.497 | | E(DIHE)=20.616 E(IMPR)=22.898 E(VDW )=37.195 E(ELEC)=99.885 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=7.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5466.286 E(kin)=7170.002 temperature=398.642 | | Etotal =-12636.287 grad(E)=31.370 E(BOND)=2347.315 E(ANGL)=1999.599 | | E(DIHE)=2902.803 E(IMPR)=320.485 E(VDW )=651.209 E(ELEC)=-20959.710 | | E(HARM)=0.000 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=87.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5393.274 E(kin)=7201.685 temperature=400.404 | | Etotal =-12594.959 grad(E)=31.065 E(BOND)=2378.479 E(ANGL)=1958.204 | | E(DIHE)=2889.912 E(IMPR)=324.999 E(VDW )=637.883 E(ELEC)=-20873.655 | | E(HARM)=0.000 E(CDIH)=14.464 E(NCS )=0.000 E(NOE )=74.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.118 E(kin)=46.263 temperature=2.572 | | Etotal =60.589 grad(E)=0.181 E(BOND)=33.871 E(ANGL)=33.276 | | E(DIHE)=8.522 E(IMPR)=15.051 E(VDW )=39.038 E(ELEC)=86.534 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5275.145 E(kin)=7213.404 temperature=401.055 | | Etotal =-12488.550 grad(E)=31.185 E(BOND)=2388.388 E(ANGL)=1991.603 | | E(DIHE)=2907.511 E(IMPR)=330.919 E(VDW )=567.549 E(ELEC)=-20765.231 | | E(HARM)=0.000 E(CDIH)=16.565 E(NCS )=0.000 E(NOE )=74.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.376 E(kin)=47.210 temperature=2.625 | | Etotal =137.025 grad(E)=0.242 E(BOND)=43.222 E(ANGL)=45.471 | | E(DIHE)=20.980 E(IMPR)=21.484 E(VDW )=55.385 E(ELEC)=115.211 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=7.092 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.03294 0.03025 -0.03527 ang. mom. [amu A/ps] : 263938.72789 283271.55278-242870.31955 kin. ener. [Kcal/mol] : 1.16966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-5709.537 E(kin)=6784.661 temperature=377.218 | | Etotal =-12494.199 grad(E)=31.198 E(BOND)=2306.867 E(ANGL)=2053.941 | | E(DIHE)=2902.803 E(IMPR)=448.679 E(VDW )=651.209 E(ELEC)=-20959.710 | | E(HARM)=0.000 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=87.620 | | 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 720429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6248.149 E(kin)=6763.191 temperature=376.024 | | Etotal =-13011.340 grad(E)=30.612 E(BOND)=2240.819 E(ANGL)=1917.823 | | E(DIHE)=2897.508 E(IMPR)=314.134 E(VDW )=689.640 E(ELEC)=-21151.649 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=68.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6089.940 E(kin)=6810.823 temperature=378.672 | | Etotal =-12900.763 grad(E)=30.579 E(BOND)=2302.471 E(ANGL)=1898.366 | | E(DIHE)=2893.962 E(IMPR)=347.719 E(VDW )=680.973 E(ELEC)=-21117.800 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=77.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.155 E(kin)=61.968 temperature=3.445 | | Etotal =123.010 grad(E)=0.229 E(BOND)=39.964 E(ANGL)=47.892 | | E(DIHE)=6.115 E(IMPR)=27.460 E(VDW )=35.966 E(ELEC)=73.989 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=8.486 | | 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 720171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6427.324 E(kin)=6751.578 temperature=375.378 | | Etotal =-13178.902 grad(E)=30.000 E(BOND)=2193.616 E(ANGL)=1895.118 | | E(DIHE)=2893.505 E(IMPR)=351.131 E(VDW )=637.340 E(ELEC)=-21237.667 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=75.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6380.671 E(kin)=6765.733 temperature=376.165 | | Etotal =-13146.404 grad(E)=30.210 E(BOND)=2269.565 E(ANGL)=1873.108 | | E(DIHE)=2893.549 E(IMPR)=329.207 E(VDW )=635.887 E(ELEC)=-21237.658 | | E(HARM)=0.000 E(CDIH)=16.648 E(NCS )=0.000 E(NOE )=73.290 | | 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)=58.329 E(kin)=33.473 temperature=1.861 | | Etotal =51.696 grad(E)=0.189 E(BOND)=32.852 E(ANGL)=32.796 | | E(DIHE)=8.363 E(IMPR)=11.710 E(VDW )=18.638 E(ELEC)=32.599 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=5.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6235.306 E(kin)=6788.278 temperature=377.419 | | Etotal =-13023.584 grad(E)=30.395 E(BOND)=2286.018 E(ANGL)=1885.737 | | E(DIHE)=2893.755 E(IMPR)=338.463 E(VDW )=658.430 E(ELEC)=-21177.729 | | E(HARM)=0.000 E(CDIH)=16.104 E(NCS )=0.000 E(NOE )=75.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.540 E(kin)=54.667 temperature=3.039 | | Etotal =154.877 grad(E)=0.279 E(BOND)=40.111 E(ANGL)=42.943 | | E(DIHE)=7.329 E(IMPR)=23.049 E(VDW )=36.451 E(ELEC)=82.825 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6479.153 E(kin)=6758.096 temperature=375.741 | | Etotal =-13237.248 grad(E)=29.938 E(BOND)=2245.254 E(ANGL)=1887.143 | | E(DIHE)=2883.975 E(IMPR)=322.031 E(VDW )=700.514 E(ELEC)=-21358.272 | | E(HARM)=0.000 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=73.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6444.989 E(kin)=6750.728 temperature=375.331 | | Etotal =-13195.717 grad(E)=30.161 E(BOND)=2269.633 E(ANGL)=1874.241 | | E(DIHE)=2896.807 E(IMPR)=321.460 E(VDW )=681.287 E(ELEC)=-21325.106 | | E(HARM)=0.000 E(CDIH)=16.379 E(NCS )=0.000 E(NOE )=69.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.617 E(kin)=31.967 temperature=1.777 | | Etotal =35.586 grad(E)=0.212 E(BOND)=33.682 E(ANGL)=32.532 | | E(DIHE)=6.854 E(IMPR)=11.434 E(VDW )=34.331 E(ELEC)=41.486 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6305.200 E(kin)=6775.761 temperature=376.723 | | Etotal =-13080.961 grad(E)=30.317 E(BOND)=2280.556 E(ANGL)=1881.905 | | E(DIHE)=2894.772 E(IMPR)=332.795 E(VDW )=666.049 E(ELEC)=-21226.855 | | E(HARM)=0.000 E(CDIH)=16.196 E(NCS )=0.000 E(NOE )=73.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.514 E(kin)=51.442 temperature=2.860 | | Etotal =151.650 grad(E)=0.281 E(BOND)=38.864 E(ANGL)=40.144 | | E(DIHE)=7.317 E(IMPR)=21.494 E(VDW )=37.346 E(ELEC)=99.868 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=7.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6575.056 E(kin)=6720.383 temperature=373.644 | | Etotal =-13295.439 grad(E)=29.913 E(BOND)=2245.853 E(ANGL)=1831.192 | | E(DIHE)=2921.844 E(IMPR)=312.174 E(VDW )=605.568 E(ELEC)=-21306.555 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=81.056 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6514.727 E(kin)=6755.793 temperature=375.613 | | Etotal =-13270.519 grad(E)=30.059 E(BOND)=2263.930 E(ANGL)=1850.767 | | E(DIHE)=2897.700 E(IMPR)=316.711 E(VDW )=680.474 E(ELEC)=-21368.824 | | E(HARM)=0.000 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=74.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.407 E(kin)=33.164 temperature=1.844 | | Etotal =44.499 grad(E)=0.180 E(BOND)=35.787 E(ANGL)=38.722 | | E(DIHE)=13.067 E(IMPR)=12.293 E(VDW )=44.791 E(ELEC)=37.835 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=9.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6357.582 E(kin)=6770.769 temperature=376.445 | | Etotal =-13128.351 grad(E)=30.252 E(BOND)=2276.400 E(ANGL)=1874.121 | | E(DIHE)=2895.504 E(IMPR)=328.774 E(VDW )=669.655 E(ELEC)=-21262.347 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=73.725 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.382 E(kin)=48.316 temperature=2.686 | | Etotal =156.463 grad(E)=0.283 E(BOND)=38.792 E(ANGL)=42.016 | | E(DIHE)=9.189 E(IMPR)=20.803 E(VDW )=39.833 E(ELEC)=107.783 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=7.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.04283 0.06065 -0.00600 ang. mom. [amu A/ps] : 69869.21233 180937.55716 -82843.42270 kin. ener. [Kcal/mol] : 2.00067 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-6901.508 E(kin)=6259.159 temperature=348.000 | | Etotal =-13160.666 grad(E)=29.812 E(BOND)=2205.687 E(ANGL)=1881.260 | | E(DIHE)=2921.844 E(IMPR)=437.044 E(VDW )=605.568 E(ELEC)=-21306.555 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=81.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7406.017 E(kin)=6302.922 temperature=350.434 | | Etotal =-13708.939 grad(E)=29.033 E(BOND)=2168.771 E(ANGL)=1708.263 | | E(DIHE)=2909.257 E(IMPR)=326.631 E(VDW )=715.228 E(ELEC)=-21611.893 | | E(HARM)=0.000 E(CDIH)=15.963 E(NCS )=0.000 E(NOE )=58.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7191.369 E(kin)=6357.944 temperature=353.493 | | Etotal =-13549.313 grad(E)=29.176 E(BOND)=2181.212 E(ANGL)=1762.606 | | E(DIHE)=2914.940 E(IMPR)=343.930 E(VDW )=657.008 E(ELEC)=-21493.357 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=70.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.294 E(kin)=43.516 temperature=2.419 | | Etotal =141.074 grad(E)=0.237 E(BOND)=31.501 E(ANGL)=41.919 | | E(DIHE)=13.040 E(IMPR)=30.043 E(VDW )=43.299 E(ELEC)=115.513 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=11.541 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7420.784 E(kin)=6332.848 temperature=352.097 | | Etotal =-13753.632 grad(E)=28.763 E(BOND)=2113.715 E(ANGL)=1756.507 | | E(DIHE)=2916.913 E(IMPR)=330.780 E(VDW )=698.184 E(ELEC)=-21649.598 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=66.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7402.822 E(kin)=6296.333 temperature=350.067 | | Etotal =-13699.155 grad(E)=28.946 E(BOND)=2151.376 E(ANGL)=1747.704 | | E(DIHE)=2918.196 E(IMPR)=319.466 E(VDW )=704.830 E(ELEC)=-21624.200 | | E(HARM)=0.000 E(CDIH)=13.242 E(NCS )=0.000 E(NOE )=70.232 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.612 E(kin)=38.738 temperature=2.154 | | Etotal =43.365 grad(E)=0.183 E(BOND)=45.489 E(ANGL)=33.342 | | E(DIHE)=10.392 E(IMPR)=15.433 E(VDW )=19.202 E(ELEC)=66.560 | | E(HARM)=0.000 E(CDIH)=3.788 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7297.095 E(kin)=6327.139 temperature=351.780 | | Etotal =-13624.234 grad(E)=29.061 E(BOND)=2166.294 E(ANGL)=1755.155 | | E(DIHE)=2916.568 E(IMPR)=331.698 E(VDW )=680.919 E(ELEC)=-21558.779 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=70.345 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.346 E(kin)=51.441 temperature=2.860 | | Etotal =128.469 grad(E)=0.241 E(BOND)=41.873 E(ANGL)=38.600 | | E(DIHE)=11.903 E(IMPR)=26.833 E(VDW )=41.152 E(ELEC)=114.746 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=8.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7601.397 E(kin)=6299.822 temperature=350.261 | | Etotal =-13901.219 grad(E)=28.677 E(BOND)=2102.469 E(ANGL)=1722.752 | | E(DIHE)=2900.013 E(IMPR)=304.152 E(VDW )=742.487 E(ELEC)=-21760.108 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=78.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7545.133 E(kin)=6317.217 temperature=351.228 | | Etotal =-13862.350 grad(E)=28.800 E(BOND)=2150.008 E(ANGL)=1724.663 | | E(DIHE)=2898.538 E(IMPR)=305.638 E(VDW )=738.912 E(ELEC)=-21765.223 | | E(HARM)=0.000 E(CDIH)=13.296 E(NCS )=0.000 E(NOE )=71.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.681 E(kin)=36.251 temperature=2.015 | | Etotal =51.997 grad(E)=0.247 E(BOND)=45.833 E(ANGL)=33.590 | | E(DIHE)=5.684 E(IMPR)=10.177 E(VDW )=36.008 E(ELEC)=66.574 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7379.774 E(kin)=6323.832 temperature=351.596 | | Etotal =-13703.606 grad(E)=28.974 E(BOND)=2160.865 E(ANGL)=1744.991 | | E(DIHE)=2910.558 E(IMPR)=323.011 E(VDW )=700.250 E(ELEC)=-21627.594 | | E(HARM)=0.000 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=70.836 | | E(COUP)=0.000 E(CARB)=0.000 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)=174.304 E(kin)=47.159 temperature=2.622 | | Etotal =156.537 grad(E)=0.272 E(BOND)=43.910 E(ANGL)=39.699 | | E(DIHE)=13.321 E(IMPR)=25.796 E(VDW )=48.047 E(ELEC)=140.450 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=7.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7618.055 E(kin)=6317.196 temperature=351.227 | | Etotal =-13935.251 grad(E)=28.651 E(BOND)=2083.093 E(ANGL)=1742.316 | | E(DIHE)=2900.233 E(IMPR)=332.044 E(VDW )=803.575 E(ELEC)=-21877.393 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=70.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7628.889 E(kin)=6297.191 temperature=350.115 | | Etotal =-13926.081 grad(E)=28.735 E(BOND)=2136.630 E(ANGL)=1719.541 | | E(DIHE)=2896.706 E(IMPR)=318.261 E(VDW )=714.205 E(ELEC)=-21802.399 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=77.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.381 E(kin)=26.337 temperature=1.464 | | Etotal =26.384 grad(E)=0.100 E(BOND)=39.189 E(ANGL)=29.341 | | E(DIHE)=7.972 E(IMPR)=14.380 E(VDW )=42.315 E(ELEC)=51.194 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=8.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7442.053 E(kin)=6317.171 temperature=351.226 | | Etotal =-13759.225 grad(E)=28.914 E(BOND)=2154.806 E(ANGL)=1738.629 | | E(DIHE)=2907.095 E(IMPR)=321.824 E(VDW )=703.739 E(ELEC)=-21671.295 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=72.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.672 E(kin)=44.435 temperature=2.471 | | Etotal =166.830 grad(E)=0.262 E(BOND)=44.047 E(ANGL)=38.970 | | E(DIHE)=13.600 E(IMPR)=23.559 E(VDW )=47.070 E(ELEC)=145.531 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=8.203 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.00279 0.02155 0.00745 ang. mom. [amu A/ps] : 11809.33785 -35320.98877 -14039.12960 kin. ener. [Kcal/mol] : 0.19022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-8002.133 E(kin)=5781.895 temperature=321.465 | | Etotal =-13784.028 grad(E)=28.680 E(BOND)=2048.912 E(ANGL)=1794.902 | | E(DIHE)=2900.233 E(IMPR)=464.861 E(VDW )=803.575 E(ELEC)=-21877.393 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=70.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8571.365 E(kin)=5926.327 temperature=329.495 | | Etotal =-14497.692 grad(E)=27.575 E(BOND)=1970.283 E(ANGL)=1645.022 | | E(DIHE)=2912.555 E(IMPR)=282.255 E(VDW )=797.258 E(ELEC)=-22185.012 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=70.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8320.694 E(kin)=5917.614 temperature=329.011 | | Etotal =-14238.308 grad(E)=28.151 E(BOND)=2063.837 E(ANGL)=1657.506 | | E(DIHE)=2909.042 E(IMPR)=335.178 E(VDW )=785.202 E(ELEC)=-22072.945 | | E(HARM)=0.000 E(CDIH)=13.155 E(NCS )=0.000 E(NOE )=70.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.371 E(kin)=45.889 temperature=2.551 | | Etotal =177.284 grad(E)=0.266 E(BOND)=41.993 E(ANGL)=51.903 | | E(DIHE)=7.961 E(IMPR)=35.962 E(VDW )=27.455 E(ELEC)=81.792 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=6.340 | | 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 734617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8695.311 E(kin)=5858.247 temperature=325.710 | | Etotal =-14553.558 grad(E)=27.864 E(BOND)=2000.853 E(ANGL)=1639.665 | | E(DIHE)=2915.328 E(IMPR)=316.343 E(VDW )=876.150 E(ELEC)=-22374.100 | | E(HARM)=0.000 E(CDIH)=11.991 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)=-8657.875 E(kin)=5860.408 temperature=325.830 | | Etotal =-14518.284 grad(E)=27.758 E(BOND)=2025.011 E(ANGL)=1606.586 | | E(DIHE)=2902.355 E(IMPR)=302.280 E(VDW )=815.137 E(ELEC)=-22257.219 | | E(HARM)=0.000 E(CDIH)=13.663 E(NCS )=0.000 E(NOE )=73.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.184 E(kin)=31.537 temperature=1.753 | | Etotal =48.898 grad(E)=0.192 E(BOND)=42.056 E(ANGL)=34.555 | | E(DIHE)=7.236 E(IMPR)=14.308 E(VDW )=39.667 E(ELEC)=61.121 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8489.285 E(kin)=5889.011 temperature=327.421 | | Etotal =-14378.296 grad(E)=27.955 E(BOND)=2044.424 E(ANGL)=1632.046 | | E(DIHE)=2905.698 E(IMPR)=318.729 E(VDW )=800.170 E(ELEC)=-22165.082 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=72.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=218.092 E(kin)=48.665 temperature=2.706 | | Etotal =191.068 grad(E)=0.304 E(BOND)=46.292 E(ANGL)=50.914 | | E(DIHE)=8.309 E(IMPR)=31.930 E(VDW )=37.251 E(ELEC)=117.056 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=6.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8780.661 E(kin)=5822.922 temperature=323.746 | | Etotal =-14603.583 grad(E)=27.733 E(BOND)=2004.906 E(ANGL)=1661.234 | | E(DIHE)=2887.369 E(IMPR)=274.438 E(VDW )=910.345 E(ELEC)=-22423.081 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=68.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8745.335 E(kin)=5854.474 temperature=325.501 | | Etotal =-14599.809 grad(E)=27.647 E(BOND)=2011.408 E(ANGL)=1619.531 | | E(DIHE)=2894.338 E(IMPR)=299.799 E(VDW )=874.213 E(ELEC)=-22379.939 | | E(HARM)=0.000 E(CDIH)=11.808 E(NCS )=0.000 E(NOE )=69.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.381 E(kin)=33.295 temperature=1.851 | | Etotal =39.929 grad(E)=0.158 E(BOND)=39.118 E(ANGL)=25.358 | | E(DIHE)=9.668 E(IMPR)=20.628 E(VDW )=15.198 E(ELEC)=41.551 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=8.881 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8574.635 E(kin)=5877.499 temperature=326.781 | | Etotal =-14452.133 grad(E)=27.852 E(BOND)=2033.419 E(ANGL)=1627.875 | | E(DIHE)=2901.911 E(IMPR)=312.419 E(VDW )=824.851 E(ELEC)=-22236.701 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=71.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.748 E(kin)=47.048 temperature=2.616 | | Etotal =189.139 grad(E)=0.302 E(BOND)=46.701 E(ANGL)=44.467 | | E(DIHE)=10.289 E(IMPR)=30.019 E(VDW )=47.121 E(ELEC)=141.311 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=7.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8830.750 E(kin)=5854.018 temperature=325.475 | | Etotal =-14684.768 grad(E)=27.495 E(BOND)=2026.278 E(ANGL)=1593.468 | | E(DIHE)=2883.360 E(IMPR)=323.056 E(VDW )=827.072 E(ELEC)=-22422.065 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=76.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8775.501 E(kin)=5852.609 temperature=325.397 | | Etotal =-14628.111 grad(E)=27.599 E(BOND)=2015.586 E(ANGL)=1607.529 | | E(DIHE)=2893.045 E(IMPR)=288.784 E(VDW )=897.344 E(ELEC)=-22413.619 | | E(HARM)=0.000 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=71.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.994 E(kin)=39.060 temperature=2.172 | | Etotal =50.175 grad(E)=0.215 E(BOND)=43.817 E(ANGL)=21.786 | | E(DIHE)=7.354 E(IMPR)=11.344 E(VDW )=28.170 E(ELEC)=44.814 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=5.077 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8624.851 E(kin)=5871.276 temperature=326.435 | | Etotal =-14496.128 grad(E)=27.789 E(BOND)=2028.960 E(ANGL)=1622.788 | | E(DIHE)=2899.695 E(IMPR)=306.510 E(VDW )=842.974 E(ELEC)=-22280.930 | | E(HARM)=0.000 E(CDIH)=12.488 E(NCS )=0.000 E(NOE )=71.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.605 E(kin)=46.451 temperature=2.583 | | Etotal =182.390 grad(E)=0.303 E(BOND)=46.640 E(ANGL)=40.979 | | E(DIHE)=10.376 E(IMPR)=28.509 E(VDW )=53.377 E(ELEC)=146.108 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=6.793 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.02551 -0.00128 -0.00176 ang. mom. [amu A/ps] : 99736.85968 30923.29015 161273.24304 kin. ener. [Kcal/mol] : 0.23640 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-9156.880 E(kin)=5385.361 temperature=299.419 | | Etotal =-14542.241 grad(E)=27.631 E(BOND)=1995.572 E(ANGL)=1640.236 | | E(DIHE)=2883.360 E(IMPR)=449.520 E(VDW )=827.072 E(ELEC)=-22422.065 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=76.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9612.721 E(kin)=5406.461 temperature=300.592 | | Etotal =-15019.181 grad(E)=27.053 E(BOND)=1939.148 E(ANGL)=1553.158 | | E(DIHE)=2887.907 E(IMPR)=298.435 E(VDW )=916.916 E(ELEC)=-22689.115 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=66.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9467.283 E(kin)=5452.555 temperature=303.154 | | Etotal =-14919.839 grad(E)=26.928 E(BOND)=1954.313 E(ANGL)=1514.374 | | E(DIHE)=2904.378 E(IMPR)=311.138 E(VDW )=861.564 E(ELEC)=-22550.212 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=73.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.853 E(kin)=49.157 temperature=2.733 | | Etotal =118.759 grad(E)=0.264 E(BOND)=31.058 E(ANGL)=29.868 | | E(DIHE)=6.890 E(IMPR)=29.977 E(VDW )=57.128 E(ELEC)=112.871 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9723.130 E(kin)=5413.736 temperature=300.996 | | Etotal =-15136.866 grad(E)=26.775 E(BOND)=1934.825 E(ANGL)=1546.377 | | E(DIHE)=2903.314 E(IMPR)=287.684 E(VDW )=860.599 E(ELEC)=-22738.071 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=59.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9711.732 E(kin)=5409.342 temperature=300.752 | | Etotal =-15121.074 grad(E)=26.649 E(BOND)=1936.376 E(ANGL)=1496.622 | | E(DIHE)=2903.002 E(IMPR)=296.938 E(VDW )=914.554 E(ELEC)=-22753.035 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=72.326 | | 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)=37.328 E(kin)=36.214 temperature=2.013 | | Etotal =40.849 grad(E)=0.289 E(BOND)=34.059 E(ANGL)=27.414 | | E(DIHE)=7.458 E(IMPR)=12.777 E(VDW )=39.180 E(ELEC)=58.200 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=5.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9589.508 E(kin)=5430.949 temperature=301.953 | | Etotal =-15020.456 grad(E)=26.789 E(BOND)=1945.345 E(ANGL)=1505.498 | | E(DIHE)=2903.690 E(IMPR)=304.038 E(VDW )=888.059 E(ELEC)=-22651.623 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=72.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.990 E(kin)=48.278 temperature=2.684 | | Etotal =134.202 grad(E)=0.310 E(BOND)=33.804 E(ANGL)=30.010 | | E(DIHE)=7.213 E(IMPR)=24.112 E(VDW )=55.690 E(ELEC)=135.455 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9867.528 E(kin)=5366.327 temperature=298.360 | | Etotal =-15233.855 grad(E)=26.434 E(BOND)=1948.001 E(ANGL)=1467.535 | | E(DIHE)=2898.299 E(IMPR)=276.502 E(VDW )=954.062 E(ELEC)=-22869.595 | | E(HARM)=0.000 E(CDIH)=15.991 E(NCS )=0.000 E(NOE )=75.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9795.654 E(kin)=5412.047 temperature=300.902 | | Etotal =-15207.701 grad(E)=26.542 E(BOND)=1927.283 E(ANGL)=1480.974 | | E(DIHE)=2898.709 E(IMPR)=283.870 E(VDW )=908.577 E(ELEC)=-22789.374 | | E(HARM)=0.000 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=68.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.902 E(kin)=34.437 temperature=1.915 | | Etotal =59.345 grad(E)=0.302 E(BOND)=34.848 E(ANGL)=30.376 | | E(DIHE)=4.355 E(IMPR)=8.555 E(VDW )=19.612 E(ELEC)=59.905 | | E(HARM)=0.000 E(CDIH)=3.079 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)=-9658.223 E(kin)=5424.648 temperature=301.603 | | Etotal =-15082.871 grad(E)=26.706 E(BOND)=1939.324 E(ANGL)=1497.323 | | E(DIHE)=2902.030 E(IMPR)=297.315 E(VDW )=894.899 E(ELEC)=-22697.540 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=71.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.186 E(kin)=45.039 temperature=2.504 | | Etotal =144.817 grad(E)=0.329 E(BOND)=35.201 E(ANGL)=32.274 | | E(DIHE)=6.820 E(IMPR)=22.413 E(VDW )=47.847 E(ELEC)=132.834 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=6.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9884.322 E(kin)=5467.395 temperature=303.979 | | Etotal =-15351.717 grad(E)=25.931 E(BOND)=1897.624 E(ANGL)=1453.806 | | E(DIHE)=2893.410 E(IMPR)=294.976 E(VDW )=950.337 E(ELEC)=-22916.975 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=65.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9851.999 E(kin)=5399.379 temperature=300.198 | | Etotal =-15251.378 grad(E)=26.467 E(BOND)=1929.102 E(ANGL)=1483.618 | | E(DIHE)=2896.766 E(IMPR)=289.453 E(VDW )=954.478 E(ELEC)=-22893.656 | | E(HARM)=0.000 E(CDIH)=13.619 E(NCS )=0.000 E(NOE )=75.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.024 E(kin)=36.045 temperature=2.004 | | Etotal =42.587 grad(E)=0.331 E(BOND)=34.350 E(ANGL)=26.013 | | E(DIHE)=5.533 E(IMPR)=8.784 E(VDW )=26.827 E(ELEC)=35.171 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=5.422 | | 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)=-9706.667 E(kin)=5418.331 temperature=301.252 | | Etotal =-15124.998 grad(E)=26.647 E(BOND)=1936.769 E(ANGL)=1493.897 | | E(DIHE)=2900.714 E(IMPR)=295.350 E(VDW )=909.793 E(ELEC)=-22746.569 | | E(HARM)=0.000 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=72.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.560 E(kin)=44.339 temperature=2.465 | | Etotal =146.650 grad(E)=0.345 E(BOND)=35.269 E(ANGL)=31.394 | | E(DIHE)=6.909 E(IMPR)=20.190 E(VDW )=50.621 E(ELEC)=144.064 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.02413 0.00631 -0.00173 ang. mom. [amu A/ps] : 21695.09269 132066.63521 31358.76447 kin. ener. [Kcal/mol] : 0.22533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-10411.878 E(kin)=4831.643 temperature=268.633 | | Etotal =-15243.521 grad(E)=26.125 E(BOND)=1867.340 E(ANGL)=1498.519 | | E(DIHE)=2893.410 E(IMPR)=388.743 E(VDW )=950.337 E(ELEC)=-22916.975 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=65.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10677.703 E(kin)=4966.133 temperature=276.110 | | Etotal =-15643.837 grad(E)=25.427 E(BOND)=1873.002 E(ANGL)=1337.708 | | E(DIHE)=2889.197 E(IMPR)=275.072 E(VDW )=895.638 E(ELEC)=-23005.555 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=78.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10563.398 E(kin)=4981.277 temperature=276.952 | | Etotal =-15544.674 grad(E)=25.682 E(BOND)=1850.678 E(ANGL)=1393.341 | | E(DIHE)=2896.922 E(IMPR)=278.447 E(VDW )=948.216 E(ELEC)=-23000.992 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=77.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.531 E(kin)=43.395 temperature=2.413 | | Etotal =95.954 grad(E)=0.303 E(BOND)=36.356 E(ANGL)=36.703 | | E(DIHE)=6.032 E(IMPR)=23.637 E(VDW )=33.498 E(ELEC)=49.504 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=10.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10874.920 E(kin)=4952.336 temperature=275.343 | | Etotal =-15827.256 grad(E)=25.373 E(BOND)=1846.619 E(ANGL)=1366.984 | | E(DIHE)=2892.766 E(IMPR)=274.034 E(VDW )=989.907 E(ELEC)=-23267.696 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=58.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10791.055 E(kin)=4969.953 temperature=276.322 | | Etotal =-15761.008 grad(E)=25.433 E(BOND)=1823.155 E(ANGL)=1365.637 | | E(DIHE)=2896.313 E(IMPR)=271.307 E(VDW )=969.416 E(ELEC)=-23170.909 | | E(HARM)=0.000 E(CDIH)=12.132 E(NCS )=0.000 E(NOE )=71.939 | | 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)=61.157 E(kin)=27.385 temperature=1.523 | | Etotal =59.803 grad(E)=0.161 E(BOND)=33.980 E(ANGL)=21.995 | | E(DIHE)=8.196 E(IMPR)=9.795 E(VDW )=30.305 E(ELEC)=77.687 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=6.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10677.226 E(kin)=4975.615 temperature=276.637 | | Etotal =-15652.841 grad(E)=25.557 E(BOND)=1836.917 E(ANGL)=1379.489 | | E(DIHE)=2896.618 E(IMPR)=274.877 E(VDW )=958.816 E(ELEC)=-23085.951 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=74.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.290 E(kin)=36.723 temperature=2.042 | | Etotal =134.506 grad(E)=0.273 E(BOND)=37.783 E(ANGL)=33.276 | | E(DIHE)=7.202 E(IMPR)=18.441 E(VDW )=33.654 E(ELEC)=107.055 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=9.433 | | 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 749390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10848.061 E(kin)=4912.860 temperature=273.148 | | Etotal =-15760.922 grad(E)=25.575 E(BOND)=1884.339 E(ANGL)=1360.410 | | E(DIHE)=2903.335 E(IMPR)=256.429 E(VDW )=990.875 E(ELEC)=-23233.750 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=68.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10878.147 E(kin)=4942.560 temperature=274.799 | | Etotal =-15820.707 grad(E)=25.335 E(BOND)=1814.151 E(ANGL)=1355.877 | | E(DIHE)=2903.334 E(IMPR)=268.156 E(VDW )=966.370 E(ELEC)=-23203.626 | | E(HARM)=0.000 E(CDIH)=11.638 E(NCS )=0.000 E(NOE )=63.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.787 E(kin)=24.097 temperature=1.340 | | Etotal =33.723 grad(E)=0.131 E(BOND)=35.363 E(ANGL)=15.670 | | E(DIHE)=7.163 E(IMPR)=8.930 E(VDW )=32.546 E(ELEC)=29.097 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10744.200 E(kin)=4964.597 temperature=276.025 | | Etotal =-15708.797 grad(E)=25.483 E(BOND)=1829.328 E(ANGL)=1371.618 | | E(DIHE)=2898.857 E(IMPR)=272.637 E(VDW )=961.334 E(ELEC)=-23125.176 | | E(HARM)=0.000 E(CDIH)=11.506 E(NCS )=0.000 E(NOE )=71.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.214 E(kin)=36.543 temperature=2.032 | | Etotal =136.756 grad(E)=0.258 E(BOND)=38.519 E(ANGL)=30.724 | | E(DIHE)=7.856 E(IMPR)=16.228 E(VDW )=33.479 E(ELEC)=104.881 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=9.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10986.043 E(kin)=4994.673 temperature=277.697 | | Etotal =-15980.716 grad(E)=25.055 E(BOND)=1812.380 E(ANGL)=1344.112 | | E(DIHE)=2890.276 E(IMPR)=273.836 E(VDW )=1038.838 E(ELEC)=-23417.150 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=65.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10906.278 E(kin)=4964.296 temperature=276.008 | | Etotal =-15870.574 grad(E)=25.287 E(BOND)=1806.926 E(ANGL)=1351.373 | | E(DIHE)=2895.305 E(IMPR)=268.273 E(VDW )=993.746 E(ELEC)=-23267.604 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=74.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.906 E(kin)=18.147 temperature=1.009 | | Etotal =51.435 grad(E)=0.128 E(BOND)=29.866 E(ANGL)=24.327 | | E(DIHE)=8.851 E(IMPR)=11.278 E(VDW )=19.231 E(ELEC)=70.891 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=4.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10784.720 E(kin)=4964.521 temperature=276.020 | | Etotal =-15749.241 grad(E)=25.434 E(BOND)=1823.728 E(ANGL)=1366.557 | | E(DIHE)=2897.969 E(IMPR)=271.546 E(VDW )=969.437 E(ELEC)=-23160.783 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=71.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.756 E(kin)=32.923 temperature=1.830 | | Etotal =139.983 grad(E)=0.247 E(BOND)=37.814 E(ANGL)=30.541 | | E(DIHE)=8.260 E(IMPR)=15.260 E(VDW )=33.616 E(ELEC)=115.369 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=8.952 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.00417 0.02641 0.01911 ang. mom. [amu A/ps] : 74589.75177 -35887.44930 -78332.89705 kin. ener. [Kcal/mol] : 0.38949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-11302.156 E(kin)=4571.380 temperature=254.162 | | Etotal =-15873.536 grad(E)=25.401 E(BOND)=1787.079 E(ANGL)=1385.943 | | E(DIHE)=2890.276 E(IMPR)=364.485 E(VDW )=1038.838 E(ELEC)=-23417.150 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=65.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11867.900 E(kin)=4499.818 temperature=250.184 | | Etotal =-16367.717 grad(E)=24.411 E(BOND)=1742.305 E(ANGL)=1274.988 | | E(DIHE)=2883.347 E(IMPR)=248.567 E(VDW )=1044.972 E(ELEC)=-23644.640 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=75.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11628.837 E(kin)=4564.316 temperature=253.770 | | Etotal =-16193.152 grad(E)=24.698 E(BOND)=1739.602 E(ANGL)=1295.529 | | E(DIHE)=2885.561 E(IMPR)=269.277 E(VDW )=1012.668 E(ELEC)=-23479.762 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=74.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.843 E(kin)=31.103 temperature=1.729 | | Etotal =147.712 grad(E)=0.267 E(BOND)=25.967 E(ANGL)=36.684 | | E(DIHE)=6.224 E(IMPR)=23.082 E(VDW )=22.890 E(ELEC)=83.632 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=3.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11955.815 E(kin)=4570.234 temperature=254.099 | | Etotal =-16526.050 grad(E)=24.236 E(BOND)=1718.878 E(ANGL)=1270.542 | | E(DIHE)=2878.946 E(IMPR)=253.703 E(VDW )=1046.717 E(ELEC)=-23776.225 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=71.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11905.291 E(kin)=4509.054 temperature=250.697 | | Etotal =-16414.344 grad(E)=24.339 E(BOND)=1717.810 E(ANGL)=1258.487 | | E(DIHE)=2892.672 E(IMPR)=265.106 E(VDW )=1065.545 E(ELEC)=-23693.324 | | E(HARM)=0.000 E(CDIH)=12.290 E(NCS )=0.000 E(NOE )=67.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.958 E(kin)=28.982 temperature=1.611 | | Etotal =38.486 grad(E)=0.100 E(BOND)=22.152 E(ANGL)=17.045 | | E(DIHE)=7.499 E(IMPR)=8.074 E(VDW )=25.308 E(ELEC)=33.830 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=5.409 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11767.064 E(kin)=4536.685 temperature=252.233 | | Etotal =-16303.748 grad(E)=24.518 E(BOND)=1728.706 E(ANGL)=1277.008 | | E(DIHE)=2889.116 E(IMPR)=267.192 E(VDW )=1039.106 E(ELEC)=-23586.543 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=70.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.479 E(kin)=40.831 temperature=2.270 | | Etotal =154.536 grad(E)=0.270 E(BOND)=26.480 E(ANGL)=34.076 | | E(DIHE)=7.754 E(IMPR)=17.416 E(VDW )=35.794 E(ELEC)=124.385 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12094.158 E(kin)=4455.508 temperature=247.720 | | Etotal =-16549.667 grad(E)=24.197 E(BOND)=1692.142 E(ANGL)=1271.247 | | E(DIHE)=2883.293 E(IMPR)=261.752 E(VDW )=1115.177 E(ELEC)=-23862.318 | | E(HARM)=0.000 E(CDIH)=17.995 E(NCS )=0.000 E(NOE )=71.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12043.747 E(kin)=4510.345 temperature=250.769 | | Etotal =-16554.092 grad(E)=24.154 E(BOND)=1708.412 E(ANGL)=1252.259 | | E(DIHE)=2889.726 E(IMPR)=253.001 E(VDW )=1092.405 E(ELEC)=-23828.966 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=67.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.739 E(kin)=28.414 temperature=1.580 | | Etotal =34.320 grad(E)=0.087 E(BOND)=23.319 E(ANGL)=16.055 | | E(DIHE)=6.746 E(IMPR)=8.706 E(VDW )=21.586 E(ELEC)=34.560 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11859.292 E(kin)=4527.905 temperature=251.745 | | Etotal =-16387.196 grad(E)=24.397 E(BOND)=1721.941 E(ANGL)=1268.759 | | E(DIHE)=2889.320 E(IMPR)=262.462 E(VDW )=1056.873 E(ELEC)=-23667.351 | | E(HARM)=0.000 E(CDIH)=10.972 E(NCS )=0.000 E(NOE )=69.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.307 E(kin)=39.176 temperature=2.178 | | Etotal =173.898 grad(E)=0.284 E(BOND)=27.208 E(ANGL)=31.562 | | E(DIHE)=7.439 E(IMPR)=16.499 E(VDW )=40.506 E(ELEC)=154.182 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=5.771 | | 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 761585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12147.042 E(kin)=4514.218 temperature=250.984 | | Etotal =-16661.260 grad(E)=24.057 E(BOND)=1701.065 E(ANGL)=1280.051 | | E(DIHE)=2890.459 E(IMPR)=245.597 E(VDW )=1195.120 E(ELEC)=-24056.366 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=73.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12133.550 E(kin)=4504.588 temperature=250.449 | | Etotal =-16638.138 grad(E)=24.047 E(BOND)=1702.015 E(ANGL)=1250.118 | | E(DIHE)=2893.660 E(IMPR)=257.162 E(VDW )=1195.328 E(ELEC)=-24019.803 | | E(HARM)=0.000 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=74.082 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.612 E(kin)=29.753 temperature=1.654 | | Etotal =31.797 grad(E)=0.148 E(BOND)=18.268 E(ANGL)=18.465 | | E(DIHE)=7.649 E(IMPR)=11.243 E(VDW )=28.902 E(ELEC)=42.285 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=7.761 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11927.856 E(kin)=4522.075 temperature=251.421 | | Etotal =-16449.932 grad(E)=24.310 E(BOND)=1716.960 E(ANGL)=1264.098 | | E(DIHE)=2890.405 E(IMPR)=261.137 E(VDW )=1091.486 E(ELEC)=-23755.464 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=70.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.162 E(kin)=38.397 temperature=2.135 | | Etotal =186.388 grad(E)=0.298 E(BOND)=26.703 E(ANGL)=29.958 | | E(DIHE)=7.724 E(IMPR)=15.525 E(VDW )=70.949 E(ELEC)=203.882 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=6.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.00661 -0.00205 -0.01669 ang. mom. [amu A/ps] : -10159.04389 49433.44906 181597.98723 kin. ener. [Kcal/mol] : 0.11767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-12520.316 E(kin)=4049.499 temperature=225.146 | | Etotal =-16569.814 grad(E)=24.552 E(BOND)=1676.385 E(ANGL)=1320.698 | | E(DIHE)=2890.459 E(IMPR)=321.075 E(VDW )=1195.120 E(ELEC)=-24056.366 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=73.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12978.852 E(kin)=4074.564 temperature=226.540 | | Etotal =-17053.416 grad(E)=23.479 E(BOND)=1664.904 E(ANGL)=1129.006 | | E(DIHE)=2866.904 E(IMPR)=256.049 E(VDW )=1152.557 E(ELEC)=-24194.018 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=58.203 | | 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)=-12800.344 E(kin)=4102.907 temperature=228.116 | | Etotal =-16903.251 grad(E)=23.834 E(BOND)=1665.320 E(ANGL)=1193.648 | | E(DIHE)=2878.075 E(IMPR)=249.499 E(VDW )=1147.113 E(ELEC)=-24119.205 | | E(HARM)=0.000 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=71.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.094 E(kin)=33.360 temperature=1.855 | | Etotal =122.590 grad(E)=0.235 E(BOND)=30.248 E(ANGL)=35.358 | | E(DIHE)=10.062 E(IMPR)=14.342 E(VDW )=12.717 E(ELEC)=49.908 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=4.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13078.382 E(kin)=4077.565 temperature=226.707 | | Etotal =-17155.947 grad(E)=23.504 E(BOND)=1683.933 E(ANGL)=1126.329 | | E(DIHE)=2890.394 E(IMPR)=225.930 E(VDW )=1167.673 E(ELEC)=-24327.117 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=67.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13046.371 E(kin)=4059.757 temperature=225.717 | | Etotal =-17106.128 grad(E)=23.464 E(BOND)=1637.369 E(ANGL)=1155.807 | | E(DIHE)=2879.791 E(IMPR)=242.154 E(VDW )=1157.589 E(ELEC)=-24252.817 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=64.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.027 E(kin)=21.928 temperature=1.219 | | Etotal =27.320 grad(E)=0.120 E(BOND)=24.956 E(ANGL)=17.691 | | E(DIHE)=6.072 E(IMPR)=9.611 E(VDW )=6.926 E(ELEC)=30.172 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12923.357 E(kin)=4081.332 temperature=226.916 | | Etotal =-17004.689 grad(E)=23.649 E(BOND)=1651.344 E(ANGL)=1174.728 | | E(DIHE)=2878.933 E(IMPR)=245.826 E(VDW )=1152.351 E(ELEC)=-24186.011 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=67.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.423 E(kin)=35.530 temperature=1.975 | | Etotal =134.822 grad(E)=0.263 E(BOND)=31.051 E(ANGL)=33.757 | | E(DIHE)=8.355 E(IMPR)=12.748 E(VDW )=11.502 E(ELEC)=78.509 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=5.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13129.021 E(kin)=4024.538 temperature=223.759 | | Etotal =-17153.559 grad(E)=23.476 E(BOND)=1646.041 E(ANGL)=1192.754 | | E(DIHE)=2875.287 E(IMPR)=232.765 E(VDW )=1214.006 E(ELEC)=-24392.102 | | E(HARM)=0.000 E(CDIH)=8.780 E(NCS )=0.000 E(NOE )=68.910 | | 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)=-13104.938 E(kin)=4051.801 temperature=225.274 | | Etotal =-17156.739 grad(E)=23.376 E(BOND)=1633.590 E(ANGL)=1163.808 | | E(DIHE)=2880.141 E(IMPR)=242.454 E(VDW )=1184.839 E(ELEC)=-24343.845 | | E(HARM)=0.000 E(CDIH)=10.581 E(NCS )=0.000 E(NOE )=71.695 | | 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)=11.736 E(kin)=19.448 temperature=1.081 | | Etotal =23.205 grad(E)=0.198 E(BOND)=22.955 E(ANGL)=27.518 | | E(DIHE)=5.434 E(IMPR)=7.826 E(VDW )=23.453 E(ELEC)=19.937 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12983.884 E(kin)=4071.488 temperature=226.369 | | Etotal =-17055.373 grad(E)=23.558 E(BOND)=1645.426 E(ANGL)=1171.088 | | E(DIHE)=2879.336 E(IMPR)=244.702 E(VDW )=1163.180 E(ELEC)=-24238.622 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=69.038 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.620 E(kin)=34.080 temperature=1.895 | | Etotal =132.042 grad(E)=0.275 E(BOND)=29.808 E(ANGL)=32.228 | | E(DIHE)=7.530 E(IMPR)=11.458 E(VDW )=22.497 E(ELEC)=98.881 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=5.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13154.220 E(kin)=4014.827 temperature=223.219 | | Etotal =-17169.047 grad(E)=23.609 E(BOND)=1666.132 E(ANGL)=1148.632 | | E(DIHE)=2878.224 E(IMPR)=249.151 E(VDW )=1369.746 E(ELEC)=-24560.738 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=71.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13143.414 E(kin)=4050.267 temperature=225.189 | | Etotal =-17193.681 grad(E)=23.354 E(BOND)=1633.917 E(ANGL)=1136.124 | | E(DIHE)=2884.881 E(IMPR)=233.275 E(VDW )=1288.071 E(ELEC)=-24449.887 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=70.779 | | 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)=9.431 E(kin)=19.524 temperature=1.086 | | Etotal =20.663 grad(E)=0.168 E(BOND)=22.025 E(ANGL)=19.482 | | E(DIHE)=4.245 E(IMPR)=11.174 E(VDW )=39.805 E(ELEC)=45.822 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.693 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13023.767 E(kin)=4066.183 temperature=226.074 | | Etotal =-17089.950 grad(E)=23.507 E(BOND)=1642.549 E(ANGL)=1162.347 | | E(DIHE)=2880.722 E(IMPR)=241.845 E(VDW )=1194.403 E(ELEC)=-24291.438 | | E(HARM)=0.000 E(CDIH)=10.149 E(NCS )=0.000 E(NOE )=69.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.287 E(kin)=32.416 temperature=1.802 | | Etotal =129.498 grad(E)=0.268 E(BOND)=28.504 E(ANGL)=33.212 | | E(DIHE)=7.266 E(IMPR)=12.416 E(VDW )=60.830 E(ELEC)=127.384 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=5.285 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.00550 -0.01850 -0.01722 ang. mom. [amu A/ps] :-145456.34116 63921.12133 11433.59916 kin. ener. [Kcal/mol] : 0.24123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-13583.347 E(kin)=3551.797 temperature=197.475 | | Etotal =-17135.144 grad(E)=23.732 E(BOND)=1642.077 E(ANGL)=1187.116 | | E(DIHE)=2878.224 E(IMPR)=268.625 E(VDW )=1369.746 E(ELEC)=-24560.738 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=71.697 | | 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 768143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14032.306 E(kin)=3614.166 temperature=200.943 | | Etotal =-17646.472 grad(E)=22.612 E(BOND)=1567.900 E(ANGL)=1070.093 | | E(DIHE)=2887.268 E(IMPR)=239.335 E(VDW )=1269.059 E(ELEC)=-24759.880 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=67.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13861.805 E(kin)=3652.708 temperature=203.085 | | Etotal =-17514.512 grad(E)=22.852 E(BOND)=1576.025 E(ANGL)=1078.076 | | E(DIHE)=2891.453 E(IMPR)=234.559 E(VDW )=1319.014 E(ELEC)=-24689.901 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=68.289 | | 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 50 steps ----------------------- | E(kin)+E(total)=151.432 E(kin)=39.885 temperature=2.218 | | Etotal =131.260 grad(E)=0.284 E(BOND)=28.706 E(ANGL)=25.393 | | E(DIHE)=5.895 E(IMPR)=9.927 E(VDW )=25.325 E(ELEC)=78.106 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=4.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14144.186 E(kin)=3581.393 temperature=199.120 | | Etotal =-17725.579 grad(E)=22.446 E(BOND)=1558.534 E(ANGL)=1062.875 | | E(DIHE)=2887.336 E(IMPR)=217.175 E(VDW )=1215.780 E(ELEC)=-24748.527 | | E(HARM)=0.000 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=71.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14098.749 E(kin)=3610.387 temperature=200.732 | | Etotal =-17709.136 grad(E)=22.470 E(BOND)=1545.692 E(ANGL)=1068.997 | | E(DIHE)=2887.289 E(IMPR)=228.668 E(VDW )=1258.353 E(ELEC)=-24773.885 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=65.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.481 E(kin)=21.539 temperature=1.198 | | Etotal =29.593 grad(E)=0.130 E(BOND)=27.890 E(ANGL)=13.275 | | E(DIHE)=3.275 E(IMPR)=8.370 E(VDW )=19.961 E(ELEC)=25.983 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=5.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13980.277 E(kin)=3631.547 temperature=201.909 | | Etotal =-17611.824 grad(E)=22.661 E(BOND)=1560.859 E(ANGL)=1073.536 | | E(DIHE)=2889.371 E(IMPR)=231.614 E(VDW )=1288.684 E(ELEC)=-24731.893 | | E(HARM)=0.000 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=66.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.957 E(kin)=38.407 temperature=2.135 | | Etotal =136.096 grad(E)=0.292 E(BOND)=32.109 E(ANGL)=20.763 | | E(DIHE)=5.203 E(IMPR)=9.642 E(VDW )=37.945 E(ELEC)=71.772 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=4.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14197.729 E(kin)=3634.966 temperature=202.099 | | Etotal =-17832.695 grad(E)=22.277 E(BOND)=1527.381 E(ANGL)=1049.514 | | E(DIHE)=2862.366 E(IMPR)=235.746 E(VDW )=1298.333 E(ELEC)=-24873.416 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=58.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14181.686 E(kin)=3605.043 temperature=200.435 | | Etotal =-17786.729 grad(E)=22.352 E(BOND)=1538.298 E(ANGL)=1068.083 | | E(DIHE)=2877.494 E(IMPR)=215.768 E(VDW )=1270.008 E(ELEC)=-24829.716 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=64.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.939 E(kin)=19.403 temperature=1.079 | | Etotal =24.708 grad(E)=0.121 E(BOND)=25.189 E(ANGL)=10.910 | | E(DIHE)=10.268 E(IMPR)=7.014 E(VDW )=30.702 E(ELEC)=49.808 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14047.413 E(kin)=3622.712 temperature=201.418 | | Etotal =-17670.126 grad(E)=22.558 E(BOND)=1553.338 E(ANGL)=1071.719 | | E(DIHE)=2885.412 E(IMPR)=226.332 E(VDW )=1282.459 E(ELEC)=-24764.501 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=66.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.580 E(kin)=35.567 temperature=1.977 | | Etotal =139.103 grad(E)=0.288 E(BOND)=31.811 E(ANGL)=18.267 | | E(DIHE)=9.194 E(IMPR)=11.584 E(VDW )=36.764 E(ELEC)=79.923 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=4.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14224.159 E(kin)=3655.820 temperature=203.258 | | Etotal =-17879.979 grad(E)=22.075 E(BOND)=1530.273 E(ANGL)=1072.233 | | E(DIHE)=2885.700 E(IMPR)=203.061 E(VDW )=1386.883 E(ELEC)=-25039.840 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=71.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14205.740 E(kin)=3600.401 temperature=200.177 | | Etotal =-17806.141 grad(E)=22.342 E(BOND)=1547.498 E(ANGL)=1062.447 | | E(DIHE)=2875.794 E(IMPR)=218.217 E(VDW )=1368.763 E(ELEC)=-24951.112 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=63.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.423 E(kin)=24.667 temperature=1.371 | | Etotal =29.455 grad(E)=0.146 E(BOND)=26.260 E(ANGL)=20.624 | | E(DIHE)=6.201 E(IMPR)=9.940 E(VDW )=29.738 E(ELEC)=52.271 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14086.995 E(kin)=3617.135 temperature=201.108 | | Etotal =-17704.130 grad(E)=22.504 E(BOND)=1551.878 E(ANGL)=1069.401 | | E(DIHE)=2883.008 E(IMPR)=224.303 E(VDW )=1304.035 E(ELEC)=-24811.153 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=65.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.844 E(kin)=34.557 temperature=1.921 | | Etotal =134.900 grad(E)=0.276 E(BOND)=30.622 E(ANGL)=19.306 | | E(DIHE)=9.506 E(IMPR)=11.734 E(VDW )=51.297 E(ELEC)=109.559 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=4.746 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.00251 0.00241 -0.00206 ang. mom. [amu A/ps] : 34863.03900 137223.73397 12442.35174 kin. ener. [Kcal/mol] : 0.00589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-14713.709 E(kin)=3140.392 temperature=174.601 | | Etotal =-17854.101 grad(E)=22.152 E(BOND)=1508.972 E(ANGL)=1109.276 | | E(DIHE)=2885.700 E(IMPR)=213.197 E(VDW )=1386.883 E(ELEC)=-25039.840 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=71.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15141.238 E(kin)=3126.957 temperature=173.854 | | Etotal =-18268.195 grad(E)=21.309 E(BOND)=1433.815 E(ANGL)=1000.914 | | E(DIHE)=2871.540 E(IMPR)=196.725 E(VDW )=1352.970 E(ELEC)=-25205.186 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=70.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14948.865 E(kin)=3199.671 temperature=177.897 | | Etotal =-18148.537 grad(E)=21.279 E(BOND)=1466.154 E(ANGL)=988.818 | | E(DIHE)=2882.276 E(IMPR)=204.814 E(VDW )=1347.159 E(ELEC)=-25114.264 | | E(HARM)=0.000 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=68.116 | | 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)=135.010 E(kin)=30.673 temperature=1.705 | | Etotal =128.123 grad(E)=0.363 E(BOND)=24.540 E(ANGL)=28.699 | | E(DIHE)=5.957 E(IMPR)=10.739 E(VDW )=16.800 E(ELEC)=79.427 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15206.401 E(kin)=3129.950 temperature=174.021 | | Etotal =-18336.351 grad(E)=21.012 E(BOND)=1464.455 E(ANGL)=970.251 | | E(DIHE)=2877.373 E(IMPR)=206.495 E(VDW )=1415.918 E(ELEC)=-25336.724 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=60.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15163.266 E(kin)=3155.278 temperature=175.429 | | Etotal =-18318.544 grad(E)=20.944 E(BOND)=1442.362 E(ANGL)=965.803 | | E(DIHE)=2881.157 E(IMPR)=199.367 E(VDW )=1385.039 E(ELEC)=-25265.199 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=64.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.412 E(kin)=23.670 temperature=1.316 | | Etotal =34.125 grad(E)=0.263 E(BOND)=17.504 E(ANGL)=17.646 | | E(DIHE)=6.208 E(IMPR)=7.953 E(VDW )=25.502 E(ELEC)=43.482 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=5.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15056.065 E(kin)=3177.475 temperature=176.663 | | Etotal =-18233.540 grad(E)=21.112 E(BOND)=1454.258 E(ANGL)=977.311 | | E(DIHE)=2881.717 E(IMPR)=202.091 E(VDW )=1366.099 E(ELEC)=-25189.731 | | E(HARM)=0.000 E(CDIH)=8.618 E(NCS )=0.000 E(NOE )=66.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.343 E(kin)=35.260 temperature=1.960 | | Etotal =126.553 grad(E)=0.359 E(BOND)=24.410 E(ANGL)=26.456 | | E(DIHE)=6.109 E(IMPR)=9.834 E(VDW )=28.724 E(ELEC)=98.970 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=5.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15271.215 E(kin)=3180.244 temperature=176.817 | | Etotal =-18451.458 grad(E)=20.463 E(BOND)=1394.074 E(ANGL)=941.945 | | E(DIHE)=2875.196 E(IMPR)=203.493 E(VDW )=1378.301 E(ELEC)=-25323.820 | | E(HARM)=0.000 E(CDIH)=9.452 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15243.279 E(kin)=3155.920 temperature=175.465 | | Etotal =-18399.199 grad(E)=20.807 E(BOND)=1432.843 E(ANGL)=968.155 | | E(DIHE)=2875.095 E(IMPR)=198.694 E(VDW )=1406.576 E(ELEC)=-25351.175 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=62.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.414 E(kin)=19.305 temperature=1.073 | | Etotal =28.541 grad(E)=0.240 E(BOND)=20.099 E(ANGL)=19.129 | | E(DIHE)=3.636 E(IMPR)=7.294 E(VDW )=21.915 E(ELEC)=26.128 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15118.470 E(kin)=3170.290 temperature=176.264 | | Etotal =-18288.760 grad(E)=21.010 E(BOND)=1447.120 E(ANGL)=974.259 | | E(DIHE)=2879.509 E(IMPR)=200.958 E(VDW )=1379.591 E(ELEC)=-25243.546 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=65.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.804 E(kin)=32.501 temperature=1.807 | | Etotal =130.564 grad(E)=0.354 E(BOND)=25.175 E(ANGL)=24.642 | | E(DIHE)=6.248 E(IMPR)=9.207 E(VDW )=32.775 E(ELEC)=112.025 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=5.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15308.240 E(kin)=3150.405 temperature=175.158 | | Etotal =-18458.645 grad(E)=20.490 E(BOND)=1423.352 E(ANGL)=937.935 | | E(DIHE)=2873.308 E(IMPR)=214.992 E(VDW )=1449.879 E(ELEC)=-25443.155 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=77.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15298.622 E(kin)=3151.556 temperature=175.222 | | Etotal =-18450.177 grad(E)=20.692 E(BOND)=1424.685 E(ANGL)=955.118 | | E(DIHE)=2879.291 E(IMPR)=195.766 E(VDW )=1431.119 E(ELEC)=-25412.883 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=69.321 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.398 E(kin)=13.493 temperature=0.750 | | Etotal =15.572 grad(E)=0.131 E(BOND)=17.379 E(ANGL)=16.528 | | E(DIHE)=3.621 E(IMPR)=9.546 E(VDW )=26.748 E(ELEC)=48.556 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15163.508 E(kin)=3165.606 temperature=176.003 | | Etotal =-18329.114 grad(E)=20.931 E(BOND)=1441.511 E(ANGL)=969.474 | | E(DIHE)=2879.455 E(IMPR)=199.660 E(VDW )=1392.473 E(ELEC)=-25285.880 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=66.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.027 E(kin)=30.059 temperature=1.671 | | Etotal =133.159 grad(E)=0.343 E(BOND)=25.401 E(ANGL)=24.339 | | E(DIHE)=5.706 E(IMPR)=9.561 E(VDW )=38.501 E(ELEC)=124.009 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=5.805 | | E(COUP)=0.000 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] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.00140 -0.02592 -0.00163 ang. mom. [amu A/ps] : 170157.80960 73743.26161 107546.04050 kin. ener. [Kcal/mol] : 0.24385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-15694.131 E(kin)=2730.440 temperature=151.809 | | Etotal =-18424.571 grad(E)=20.629 E(BOND)=1412.851 E(ANGL)=971.438 | | E(DIHE)=2873.308 E(IMPR)=226.065 E(VDW )=1449.879 E(ELEC)=-25443.155 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=77.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16220.086 E(kin)=2683.904 temperature=149.221 | | Etotal =-18903.989 grad(E)=19.656 E(BOND)=1319.862 E(ANGL)=893.089 | | E(DIHE)=2865.898 E(IMPR)=192.812 E(VDW )=1414.388 E(ELEC)=-25665.745 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=70.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16026.153 E(kin)=2761.434 temperature=153.532 | | Etotal =-18787.588 grad(E)=19.839 E(BOND)=1358.448 E(ANGL)=886.064 | | E(DIHE)=2875.396 E(IMPR)=190.045 E(VDW )=1425.722 E(ELEC)=-25597.681 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=66.619 | | 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)=167.808 E(kin)=38.936 temperature=2.165 | | Etotal =140.643 grad(E)=0.355 E(BOND)=32.525 E(ANGL)=24.981 | | E(DIHE)=6.516 E(IMPR)=10.219 E(VDW )=16.495 E(ELEC)=84.693 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16252.339 E(kin)=2686.167 temperature=149.347 | | Etotal =-18938.506 grad(E)=19.533 E(BOND)=1364.045 E(ANGL)=864.306 | | E(DIHE)=2863.450 E(IMPR)=210.090 E(VDW )=1456.041 E(ELEC)=-25768.513 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=64.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16248.302 E(kin)=2701.653 temperature=150.208 | | Etotal =-18949.955 grad(E)=19.458 E(BOND)=1331.814 E(ANGL)=859.780 | | E(DIHE)=2867.774 E(IMPR)=187.293 E(VDW )=1451.221 E(ELEC)=-25722.813 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=66.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.994 E(kin)=20.385 temperature=1.133 | | Etotal =20.393 grad(E)=0.183 E(BOND)=22.529 E(ANGL)=15.188 | | E(DIHE)=3.343 E(IMPR)=10.369 E(VDW )=22.443 E(ELEC)=37.577 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=2.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16137.228 E(kin)=2731.544 temperature=151.870 | | Etotal =-18868.771 grad(E)=19.648 E(BOND)=1345.131 E(ANGL)=872.922 | | E(DIHE)=2871.585 E(IMPR)=188.669 E(VDW )=1438.472 E(ELEC)=-25660.247 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=66.524 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.755 E(kin)=43.119 temperature=2.397 | | Etotal =129.186 grad(E)=0.340 E(BOND)=30.985 E(ANGL)=24.496 | | E(DIHE)=6.430 E(IMPR)=10.386 E(VDW )=23.461 E(ELEC)=90.592 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16299.137 E(kin)=2698.868 temperature=150.053 | | Etotal =-18998.005 grad(E)=19.453 E(BOND)=1365.184 E(ANGL)=849.779 | | E(DIHE)=2863.718 E(IMPR)=202.910 E(VDW )=1523.840 E(ELEC)=-25864.714 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=54.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16282.705 E(kin)=2704.304 temperature=150.355 | | Etotal =-18987.009 grad(E)=19.369 E(BOND)=1338.294 E(ANGL)=843.251 | | E(DIHE)=2872.019 E(IMPR)=187.515 E(VDW )=1503.694 E(ELEC)=-25801.479 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=62.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.000 E(kin)=15.262 temperature=0.849 | | Etotal =16.327 grad(E)=0.108 E(BOND)=14.910 E(ANGL)=14.322 | | E(DIHE)=3.981 E(IMPR)=8.747 E(VDW )=27.027 E(ELEC)=37.669 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16185.720 E(kin)=2722.464 temperature=151.365 | | Etotal =-18908.184 grad(E)=19.555 E(BOND)=1342.852 E(ANGL)=863.031 | | E(DIHE)=2871.730 E(IMPR)=188.284 E(VDW )=1460.212 E(ELEC)=-25707.325 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=65.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.729 E(kin)=38.497 temperature=2.140 | | Etotal =119.673 grad(E)=0.314 E(BOND)=26.917 E(ANGL)=25.769 | | E(DIHE)=5.734 E(IMPR)=9.885 E(VDW )=39.443 E(ELEC)=101.867 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=4.600 | | 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 783951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16328.994 E(kin)=2693.677 temperature=149.765 | | Etotal =-19022.672 grad(E)=19.148 E(BOND)=1347.765 E(ANGL)=831.774 | | E(DIHE)=2873.174 E(IMPR)=188.001 E(VDW )=1575.717 E(ELEC)=-25923.141 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=74.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16333.226 E(kin)=2700.751 temperature=150.158 | | Etotal =-19033.977 grad(E)=19.304 E(BOND)=1336.057 E(ANGL)=839.907 | | E(DIHE)=2874.471 E(IMPR)=189.145 E(VDW )=1578.026 E(ELEC)=-25924.746 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=64.280 | | 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)=16.275 E(kin)=17.045 temperature=0.948 | | Etotal =19.891 grad(E)=0.132 E(BOND)=20.287 E(ANGL)=14.584 | | E(DIHE)=4.959 E(IMPR)=6.726 E(VDW )=37.842 E(ELEC)=55.985 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16222.597 E(kin)=2717.036 temperature=151.063 | | Etotal =-18939.632 grad(E)=19.492 E(BOND)=1341.153 E(ANGL)=857.250 | | E(DIHE)=2872.415 E(IMPR)=188.500 E(VDW )=1489.666 E(ELEC)=-25761.680 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=64.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.776 E(kin)=35.673 temperature=1.983 | | Etotal =117.503 grad(E)=0.300 E(BOND)=25.592 E(ANGL)=25.524 | | E(DIHE)=5.676 E(IMPR)=9.205 E(VDW )=64.244 E(ELEC)=132.022 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=4.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.00688 -0.02118 0.01233 ang. mom. [amu A/ps] : 3380.68435 -21551.66916 86446.07663 kin. ener. [Kcal/mol] : 0.23361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-16736.433 E(kin)=2249.205 temperature=125.053 | | Etotal =-18985.638 grad(E)=19.330 E(BOND)=1347.765 E(ANGL)=862.597 | | E(DIHE)=2873.174 E(IMPR)=194.211 E(VDW )=1575.717 E(ELEC)=-25923.141 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=74.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17258.379 E(kin)=2269.097 temperature=126.159 | | Etotal =-19527.476 grad(E)=18.013 E(BOND)=1265.356 E(ANGL)=741.578 | | E(DIHE)=2862.404 E(IMPR)=178.190 E(VDW )=1528.094 E(ELEC)=-26166.871 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=57.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17048.557 E(kin)=2312.516 temperature=128.573 | | Etotal =-19361.073 grad(E)=18.237 E(BOND)=1260.130 E(ANGL)=778.145 | | E(DIHE)=2878.120 E(IMPR)=177.531 E(VDW )=1559.309 E(ELEC)=-26085.531 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=63.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.486 E(kin)=30.292 temperature=1.684 | | Etotal =145.465 grad(E)=0.373 E(BOND)=26.533 E(ANGL)=26.528 | | E(DIHE)=6.419 E(IMPR)=5.858 E(VDW )=10.751 E(ELEC)=90.909 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=4.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17343.533 E(kin)=2238.391 temperature=124.451 | | Etotal =-19581.924 grad(E)=17.638 E(BOND)=1251.844 E(ANGL)=731.137 | | E(DIHE)=2873.511 E(IMPR)=169.246 E(VDW )=1604.201 E(ELEC)=-26284.963 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=67.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17293.187 E(kin)=2257.569 temperature=125.518 | | Etotal =-19550.755 grad(E)=17.757 E(BOND)=1238.774 E(ANGL)=743.515 | | E(DIHE)=2877.615 E(IMPR)=164.058 E(VDW )=1566.322 E(ELEC)=-26210.890 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=62.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.005 E(kin)=15.047 temperature=0.837 | | Etotal =27.010 grad(E)=0.130 E(BOND)=17.002 E(ANGL)=12.672 | | E(DIHE)=7.032 E(IMPR)=4.897 E(VDW )=27.533 E(ELEC)=52.845 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=4.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17170.872 E(kin)=2285.042 temperature=127.045 | | Etotal =-19455.914 grad(E)=17.997 E(BOND)=1249.452 E(ANGL)=760.830 | | E(DIHE)=2877.868 E(IMPR)=170.795 E(VDW )=1562.815 E(ELEC)=-26148.210 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=63.235 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.807 E(kin)=36.425 temperature=2.025 | | Etotal =141.208 grad(E)=0.368 E(BOND)=24.710 E(ANGL)=27.055 | | E(DIHE)=6.738 E(IMPR)=8.633 E(VDW )=21.193 E(ELEC)=97.248 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17369.211 E(kin)=2277.950 temperature=126.651 | | Etotal =-19647.161 grad(E)=17.397 E(BOND)=1214.117 E(ANGL)=738.485 | | E(DIHE)=2869.108 E(IMPR)=169.151 E(VDW )=1607.117 E(ELEC)=-26320.592 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=69.394 | | 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)=-17343.376 E(kin)=2251.917 temperature=125.203 | | Etotal =-19595.293 grad(E)=17.669 E(BOND)=1231.881 E(ANGL)=748.448 | | E(DIHE)=2871.275 E(IMPR)=162.478 E(VDW )=1597.375 E(ELEC)=-26280.790 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=65.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.124 E(kin)=14.232 temperature=0.791 | | Etotal =23.121 grad(E)=0.143 E(BOND)=24.394 E(ANGL)=11.176 | | E(DIHE)=5.324 E(IMPR)=5.042 E(VDW )=11.033 E(ELEC)=30.991 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=2.824 | | 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)=-17228.373 E(kin)=2274.001 temperature=126.431 | | Etotal =-19502.374 grad(E)=17.888 E(BOND)=1243.595 E(ANGL)=756.703 | | E(DIHE)=2875.670 E(IMPR)=168.022 E(VDW )=1574.335 E(ELEC)=-26192.404 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=64.103 | | 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)=161.004 E(kin)=34.582 temperature=1.923 | | Etotal =133.373 grad(E)=0.348 E(BOND)=25.962 E(ANGL)=23.742 | | E(DIHE)=7.026 E(IMPR)=8.575 E(VDW )=24.605 E(ELEC)=102.621 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=4.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17368.051 E(kin)=2240.379 temperature=124.562 | | Etotal =-19608.431 grad(E)=17.776 E(BOND)=1239.154 E(ANGL)=749.284 | | E(DIHE)=2865.528 E(IMPR)=160.502 E(VDW )=1597.498 E(ELEC)=-26299.975 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=72.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17399.589 E(kin)=2247.759 temperature=124.972 | | Etotal =-19647.348 grad(E)=17.570 E(BOND)=1230.894 E(ANGL)=744.080 | | E(DIHE)=2866.973 E(IMPR)=163.059 E(VDW )=1591.485 E(ELEC)=-26314.731 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=63.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.449 E(kin)=17.193 temperature=0.956 | | Etotal =22.900 grad(E)=0.101 E(BOND)=22.737 E(ANGL)=14.338 | | E(DIHE)=4.434 E(IMPR)=6.108 E(VDW )=11.449 E(ELEC)=20.020 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=4.241 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17271.177 E(kin)=2267.440 temperature=126.066 | | Etotal =-19538.617 grad(E)=17.808 E(BOND)=1240.420 E(ANGL)=753.547 | | E(DIHE)=2873.496 E(IMPR)=166.782 E(VDW )=1578.623 E(ELEC)=-26222.985 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=63.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.133 E(kin)=33.165 temperature=1.844 | | Etotal =131.959 grad(E)=0.335 E(BOND)=25.787 E(ANGL)=22.451 | | E(DIHE)=7.492 E(IMPR)=8.312 E(VDW )=23.280 E(ELEC)=103.943 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=4.252 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.01617 -0.01879 0.01314 ang. mom. [amu A/ps] : 1685.38466 100400.07274-141878.24552 kin. ener. [Kcal/mol] : 0.28379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-17739.040 E(kin)=1843.931 temperature=102.520 | | Etotal =-19582.972 grad(E)=17.895 E(BOND)=1239.154 E(ANGL)=774.744 | | E(DIHE)=2865.528 E(IMPR)=160.502 E(VDW )=1597.498 E(ELEC)=-26299.975 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=72.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18289.576 E(kin)=1826.530 temperature=101.552 | | Etotal =-20116.106 grad(E)=15.998 E(BOND)=1124.997 E(ANGL)=668.455 | | E(DIHE)=2865.925 E(IMPR)=139.504 E(VDW )=1607.694 E(ELEC)=-26598.646 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=70.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18095.312 E(kin)=1864.951 temperature=103.689 | | Etotal =-19960.263 grad(E)=16.478 E(BOND)=1153.250 E(ANGL)=675.095 | | E(DIHE)=2871.029 E(IMPR)=146.017 E(VDW )=1585.644 E(ELEC)=-26460.920 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=62.067 | | 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)=166.165 E(kin)=38.099 temperature=2.118 | | Etotal =133.650 grad(E)=0.373 E(BOND)=25.495 E(ANGL)=32.884 | | E(DIHE)=5.196 E(IMPR)=5.963 E(VDW )=16.978 E(ELEC)=82.781 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=4.943 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18352.583 E(kin)=1795.034 temperature=99.801 | | Etotal =-20147.617 grad(E)=16.012 E(BOND)=1146.646 E(ANGL)=647.986 | | E(DIHE)=2870.815 E(IMPR)=136.926 E(VDW )=1683.559 E(ELEC)=-26707.404 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=68.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18332.455 E(kin)=1805.575 temperature=100.387 | | Etotal =-20138.030 grad(E)=15.979 E(BOND)=1128.497 E(ANGL)=651.234 | | E(DIHE)=2868.843 E(IMPR)=137.016 E(VDW )=1652.250 E(ELEC)=-26647.263 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=64.040 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.630 E(kin)=14.709 temperature=0.818 | | Etotal =17.012 grad(E)=0.112 E(BOND)=16.347 E(ANGL)=10.037 | | E(DIHE)=3.634 E(IMPR)=3.703 E(VDW )=29.513 E(ELEC)=42.421 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18213.884 E(kin)=1835.263 temperature=102.038 | | Etotal =-20049.147 grad(E)=16.228 E(BOND)=1140.874 E(ANGL)=663.165 | | E(DIHE)=2869.936 E(IMPR)=141.517 E(VDW )=1618.947 E(ELEC)=-26554.092 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=63.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.293 E(kin)=41.416 temperature=2.303 | | Etotal =130.293 grad(E)=0.372 E(BOND)=24.735 E(ANGL)=27.081 | | E(DIHE)=4.615 E(IMPR)=6.700 E(VDW )=41.094 E(ELEC)=114.048 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=4.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18369.416 E(kin)=1797.416 temperature=99.934 | | Etotal =-20166.832 grad(E)=16.068 E(BOND)=1138.119 E(ANGL)=638.363 | | E(DIHE)=2871.369 E(IMPR)=135.530 E(VDW )=1652.655 E(ELEC)=-26668.387 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=60.464 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18365.915 E(kin)=1801.099 temperature=100.139 | | Etotal =-20167.014 grad(E)=15.899 E(BOND)=1125.305 E(ANGL)=637.964 | | E(DIHE)=2868.134 E(IMPR)=138.645 E(VDW )=1677.626 E(ELEC)=-26684.716 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=63.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.794 E(kin)=10.404 temperature=0.578 | | Etotal =9.606 grad(E)=0.076 E(BOND)=12.159 E(ANGL)=7.908 | | E(DIHE)=2.917 E(IMPR)=3.342 E(VDW )=15.092 E(ELEC)=18.181 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18264.561 E(kin)=1823.875 temperature=101.405 | | Etotal =-20088.436 grad(E)=16.118 E(BOND)=1135.684 E(ANGL)=654.764 | | E(DIHE)=2869.335 E(IMPR)=140.559 E(VDW )=1638.507 E(ELEC)=-26597.633 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=63.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.279 E(kin)=37.934 temperature=2.109 | | Etotal =120.148 grad(E)=0.344 E(BOND)=22.605 E(ANGL)=25.513 | | E(DIHE)=4.214 E(IMPR)=5.957 E(VDW )=44.350 E(ELEC)=112.130 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=4.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18407.887 E(kin)=1809.686 temperature=100.616 | | Etotal =-20217.573 grad(E)=15.616 E(BOND)=1120.940 E(ANGL)=641.015 | | E(DIHE)=2861.549 E(IMPR)=145.260 E(VDW )=1730.373 E(ELEC)=-26789.362 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=65.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18382.400 E(kin)=1802.997 temperature=100.244 | | Etotal =-20185.396 grad(E)=15.876 E(BOND)=1124.075 E(ANGL)=648.507 | | E(DIHE)=2869.139 E(IMPR)=138.661 E(VDW )=1694.509 E(ELEC)=-26729.695 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=63.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.582 E(kin)=12.700 temperature=0.706 | | Etotal =21.580 grad(E)=0.117 E(BOND)=11.019 E(ANGL)=8.676 | | E(DIHE)=4.345 E(IMPR)=4.390 E(VDW )=18.164 E(ELEC)=39.029 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18294.021 E(kin)=1818.655 temperature=101.115 | | Etotal =-20112.676 grad(E)=16.058 E(BOND)=1132.782 E(ANGL)=653.200 | | E(DIHE)=2869.286 E(IMPR)=140.085 E(VDW )=1652.507 E(ELEC)=-26630.648 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=63.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.261 E(kin)=34.660 temperature=1.927 | | Etotal =112.720 grad(E)=0.321 E(BOND)=20.949 E(ANGL)=22.679 | | E(DIHE)=4.248 E(IMPR)=5.666 E(VDW )=46.322 E(ELEC)=114.371 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.191 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.01458 0.02071 -0.01579 ang. mom. [amu A/ps] :-120374.97659 -16122.60248-143079.89595 kin. ener. [Kcal/mol] : 0.32108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-18862.922 E(kin)=1354.651 temperature=75.317 | | Etotal =-20217.573 grad(E)=15.616 E(BOND)=1120.940 E(ANGL)=641.015 | | E(DIHE)=2861.549 E(IMPR)=145.260 E(VDW )=1730.373 E(ELEC)=-26789.362 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=65.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19309.892 E(kin)=1372.881 temperature=76.330 | | Etotal =-20682.773 grad(E)=13.843 E(BOND)=1022.358 E(ANGL)=561.737 | | E(DIHE)=2861.975 E(IMPR)=115.656 E(VDW )=1711.993 E(ELEC)=-27023.791 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=62.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19139.828 E(kin)=1403.725 temperature=78.045 | | Etotal =-20543.553 grad(E)=14.239 E(BOND)=1039.612 E(ANGL)=574.047 | | E(DIHE)=2864.486 E(IMPR)=125.383 E(VDW )=1701.259 E(ELEC)=-26918.504 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=63.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.676 E(kin)=30.463 temperature=1.694 | | Etotal =117.038 grad(E)=0.435 E(BOND)=23.426 E(ANGL)=23.198 | | E(DIHE)=4.108 E(IMPR)=5.118 E(VDW )=22.772 E(ELEC)=85.908 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19369.319 E(kin)=1361.391 temperature=75.691 | | Etotal =-20730.710 grad(E)=13.463 E(BOND)=1052.634 E(ANGL)=532.051 | | E(DIHE)=2869.506 E(IMPR)=113.798 E(VDW )=1769.210 E(ELEC)=-27135.004 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=61.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19346.850 E(kin)=1355.523 temperature=75.365 | | Etotal =-20702.373 grad(E)=13.732 E(BOND)=1019.471 E(ANGL)=545.916 | | E(DIHE)=2865.784 E(IMPR)=120.686 E(VDW )=1750.302 E(ELEC)=-27069.527 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=59.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.938 E(kin)=14.296 temperature=0.795 | | Etotal =19.011 grad(E)=0.223 E(BOND)=15.680 E(ANGL)=10.279 | | E(DIHE)=3.051 E(IMPR)=3.096 E(VDW )=22.607 E(ELEC)=36.140 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=1.913 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19243.339 E(kin)=1379.624 temperature=76.705 | | Etotal =-20622.963 grad(E)=13.985 E(BOND)=1029.541 E(ANGL)=559.981 | | E(DIHE)=2865.135 E(IMPR)=123.034 E(VDW )=1725.780 E(ELEC)=-26994.015 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=61.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.490 E(kin)=33.868 temperature=1.883 | | Etotal =115.480 grad(E)=0.429 E(BOND)=22.333 E(ANGL)=22.798 | | E(DIHE)=3.676 E(IMPR)=4.838 E(VDW )=33.409 E(ELEC)=100.226 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19365.490 E(kin)=1364.710 temperature=75.876 | | Etotal =-20730.200 grad(E)=13.602 E(BOND)=1029.719 E(ANGL)=560.711 | | E(DIHE)=2862.168 E(IMPR)=120.145 E(VDW )=1799.627 E(ELEC)=-27174.015 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=67.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19371.397 E(kin)=1348.783 temperature=74.990 | | Etotal =-20720.180 grad(E)=13.668 E(BOND)=1018.359 E(ANGL)=549.705 | | E(DIHE)=2868.145 E(IMPR)=120.703 E(VDW )=1792.142 E(ELEC)=-27139.550 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=64.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.390 E(kin)=11.583 temperature=0.644 | | Etotal =12.051 grad(E)=0.184 E(BOND)=14.167 E(ANGL)=9.343 | | E(DIHE)=2.846 E(IMPR)=2.828 E(VDW )=10.858 E(ELEC)=15.865 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=2.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19286.025 E(kin)=1369.343 temperature=76.134 | | Etotal =-20655.369 grad(E)=13.879 E(BOND)=1025.814 E(ANGL)=556.556 | | E(DIHE)=2866.139 E(IMPR)=122.257 E(VDW )=1747.901 E(ELEC)=-27042.527 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=62.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.086 E(kin)=31.950 temperature=1.776 | | Etotal =105.067 grad(E)=0.395 E(BOND)=20.668 E(ANGL)=19.976 | | E(DIHE)=3.704 E(IMPR)=4.414 E(VDW )=41.977 E(ELEC)=107.179 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=3.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19357.290 E(kin)=1336.325 temperature=74.298 | | Etotal =-20693.615 grad(E)=13.855 E(BOND)=1030.023 E(ANGL)=569.537 | | E(DIHE)=2865.121 E(IMPR)=118.565 E(VDW )=1805.186 E(ELEC)=-27149.601 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=62.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19365.192 E(kin)=1347.590 temperature=74.924 | | Etotal =-20712.782 grad(E)=13.686 E(BOND)=1018.808 E(ANGL)=551.915 | | E(DIHE)=2867.474 E(IMPR)=120.940 E(VDW )=1798.974 E(ELEC)=-27138.436 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=61.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.627 E(kin)=10.445 temperature=0.581 | | Etotal =13.240 grad(E)=0.173 E(BOND)=13.944 E(ANGL)=13.386 | | E(DIHE)=2.610 E(IMPR)=3.951 E(VDW )=7.530 E(ELEC)=16.262 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=3.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19305.817 E(kin)=1363.905 temperature=75.831 | | Etotal =-20669.722 grad(E)=13.831 E(BOND)=1024.062 E(ANGL)=555.396 | | E(DIHE)=2866.472 E(IMPR)=121.928 E(VDW )=1760.669 E(ELEC)=-27066.504 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=62.462 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.648 E(kin)=29.692 temperature=1.651 | | Etotal =94.558 grad(E)=0.363 E(BOND)=19.447 E(ANGL)=18.658 | | E(DIHE)=3.511 E(IMPR)=4.340 E(VDW )=42.717 E(ELEC)=102.012 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : -0.00236 -0.02209 0.00858 ang. mom. [amu A/ps] :-117315.16497 116918.29398 700.09206 kin. ener. [Kcal/mol] : 0.20450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-19793.032 E(kin)=900.583 temperature=50.071 | | Etotal =-20693.615 grad(E)=13.855 E(BOND)=1030.023 E(ANGL)=569.537 | | E(DIHE)=2865.121 E(IMPR)=118.565 E(VDW )=1805.186 E(ELEC)=-27149.601 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=62.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20282.680 E(kin)=909.501 temperature=50.567 | | Etotal =-21192.182 grad(E)=11.293 E(BOND)=932.018 E(ANGL)=462.016 | | E(DIHE)=2859.910 E(IMPR)=107.411 E(VDW )=1841.343 E(ELEC)=-27463.966 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=64.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20103.091 E(kin)=958.879 temperature=53.312 | | Etotal =-21061.970 grad(E)=11.740 E(BOND)=931.655 E(ANGL)=477.506 | | E(DIHE)=2865.578 E(IMPR)=104.233 E(VDW )=1790.445 E(ELEC)=-27296.429 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=59.986 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.271 E(kin)=35.525 temperature=1.975 | | Etotal =127.344 grad(E)=0.631 E(BOND)=25.950 E(ANGL)=24.379 | | E(DIHE)=4.107 E(IMPR)=4.105 E(VDW )=19.591 E(ELEC)=97.094 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=3.109 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20342.712 E(kin)=904.897 temperature=50.311 | | Etotal =-21247.610 grad(E)=10.804 E(BOND)=943.579 E(ANGL)=438.186 | | E(DIHE)=2862.049 E(IMPR)=95.748 E(VDW )=1897.165 E(ELEC)=-27546.672 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=57.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20312.424 E(kin)=906.211 temperature=50.384 | | Etotal =-21218.635 grad(E)=11.134 E(BOND)=914.346 E(ANGL)=452.877 | | E(DIHE)=2860.908 E(IMPR)=100.738 E(VDW )=1878.103 E(ELEC)=-27494.230 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=63.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.379 E(kin)=13.506 temperature=0.751 | | Etotal =23.213 grad(E)=0.310 E(BOND)=17.480 E(ANGL)=12.014 | | E(DIHE)=2.296 E(IMPR)=3.459 E(VDW )=14.549 E(ELEC)=27.746 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20207.757 E(kin)=932.545 temperature=51.848 | | Etotal =-21140.302 grad(E)=11.437 E(BOND)=923.000 E(ANGL)=465.192 | | E(DIHE)=2863.243 E(IMPR)=102.486 E(VDW )=1834.274 E(ELEC)=-27395.329 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=61.569 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.722 E(kin)=37.626 temperature=2.092 | | Etotal =120.472 grad(E)=0.582 E(BOND)=23.756 E(ANGL)=22.825 | | E(DIHE)=4.065 E(IMPR)=4.179 E(VDW )=47.103 E(ELEC)=121.983 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20340.494 E(kin)=917.038 temperature=50.986 | | Etotal =-21257.532 grad(E)=10.936 E(BOND)=926.433 E(ANGL)=449.239 | | E(DIHE)=2850.609 E(IMPR)=94.762 E(VDW )=1894.811 E(ELEC)=-27538.308 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=60.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20342.732 E(kin)=899.485 temperature=50.010 | | Etotal =-21242.217 grad(E)=11.053 E(BOND)=912.359 E(ANGL)=446.328 | | E(DIHE)=2859.340 E(IMPR)=98.867 E(VDW )=1906.430 E(ELEC)=-27529.189 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=58.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.304 E(kin)=11.002 temperature=0.612 | | Etotal =11.970 grad(E)=0.208 E(BOND)=16.849 E(ANGL)=8.096 | | E(DIHE)=5.191 E(IMPR)=2.997 E(VDW )=8.760 E(ELEC)=14.542 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=1.404 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20252.749 E(kin)=921.525 temperature=51.235 | | Etotal =-21174.274 grad(E)=11.309 E(BOND)=919.453 E(ANGL)=458.904 | | E(DIHE)=2861.942 E(IMPR)=101.279 E(VDW )=1858.326 E(ELEC)=-27439.949 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=60.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.573 E(kin)=35.029 temperature=1.948 | | Etotal =109.689 grad(E)=0.523 E(BOND)=22.272 E(ANGL)=21.172 | | E(DIHE)=4.835 E(IMPR)=4.189 E(VDW )=51.592 E(ELEC)=118.204 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=3.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20306.156 E(kin)=889.151 temperature=49.436 | | Etotal =-21195.307 grad(E)=11.280 E(BOND)=936.312 E(ANGL)=461.324 | | E(DIHE)=2855.186 E(IMPR)=103.119 E(VDW )=1850.594 E(ELEC)=-27465.960 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=59.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20330.032 E(kin)=894.668 temperature=49.742 | | Etotal =-21224.700 grad(E)=11.091 E(BOND)=912.572 E(ANGL)=452.512 | | E(DIHE)=2855.260 E(IMPR)=98.762 E(VDW )=1856.210 E(ELEC)=-27464.995 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=59.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.827 E(kin)=7.199 temperature=0.400 | | Etotal =15.562 grad(E)=0.140 E(BOND)=18.103 E(ANGL)=7.476 | | E(DIHE)=3.689 E(IMPR)=2.357 E(VDW )=16.851 E(ELEC)=27.282 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20272.070 E(kin)=914.811 temperature=50.862 | | Etotal =-21186.880 grad(E)=11.255 E(BOND)=917.733 E(ANGL)=457.306 | | E(DIHE)=2860.272 E(IMPR)=100.650 E(VDW )=1857.797 E(ELEC)=-27446.211 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=60.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.727 E(kin)=32.688 temperature=1.817 | | Etotal =97.780 grad(E)=0.468 E(BOND)=21.514 E(ANGL)=18.916 | | E(DIHE)=5.414 E(IMPR)=3.967 E(VDW )=45.476 E(ELEC)=103.841 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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 6034 SELRPN: 979 atoms have been selected out of 6034 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 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 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 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 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 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 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 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 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 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 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= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 velocity [A/ps] : 0.00795 -0.00897 -0.00059 ang. mom. [amu A/ps] : 41790.56468 39894.62967 -30241.99140 kin. ener. [Kcal/mol] : 0.05190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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)=-20741.940 E(kin)=453.367 temperature=25.207 | | Etotal =-21195.307 grad(E)=11.280 E(BOND)=936.312 E(ANGL)=461.324 | | E(DIHE)=2855.186 E(IMPR)=103.119 E(VDW )=1850.594 E(ELEC)=-27465.960 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=59.813 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21236.632 E(kin)=466.031 temperature=25.911 | | Etotal =-21702.662 grad(E)=7.884 E(BOND)=824.970 E(ANGL)=361.601 | | E(DIHE)=2849.916 E(IMPR)=79.759 E(VDW )=1890.585 E(ELEC)=-27771.904 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=57.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21059.960 E(kin)=509.872 temperature=28.348 | | Etotal =-21569.832 grad(E)=8.554 E(BOND)=823.592 E(ANGL)=376.733 | | E(DIHE)=2852.366 E(IMPR)=83.518 E(VDW )=1839.415 E(ELEC)=-27609.132 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=58.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.719 E(kin)=35.029 temperature=1.948 | | Etotal =122.249 grad(E)=0.711 E(BOND)=23.640 E(ANGL)=19.962 | | E(DIHE)=4.562 E(IMPR)=3.060 E(VDW )=24.352 E(ELEC)=97.549 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21296.291 E(kin)=453.754 temperature=25.228 | | Etotal =-21750.046 grad(E)=7.482 E(BOND)=828.192 E(ANGL)=346.711 | | E(DIHE)=2850.604 E(IMPR)=75.533 E(VDW )=1967.561 E(ELEC)=-27882.707 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=59.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21272.179 E(kin)=456.508 temperature=25.381 | | Etotal =-21728.687 grad(E)=7.717 E(BOND)=804.919 E(ANGL)=351.651 | | E(DIHE)=2849.752 E(IMPR)=78.355 E(VDW )=1952.579 E(ELEC)=-27829.226 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=58.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.388 E(kin)=9.144 temperature=0.508 | | Etotal =16.908 grad(E)=0.244 E(BOND)=13.844 E(ANGL)=6.280 | | E(DIHE)=2.318 E(IMPR)=2.210 E(VDW )=22.776 E(ELEC)=34.636 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=1.116 | | 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)=-21166.070 E(kin)=483.190 temperature=26.865 | | Etotal =-21649.260 grad(E)=8.136 E(BOND)=814.255 E(ANGL)=364.192 | | E(DIHE)=2851.059 E(IMPR)=80.937 E(VDW )=1895.997 E(ELEC)=-27719.179 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=58.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.836 E(kin)=36.976 temperature=2.056 | | Etotal =118.000 grad(E)=0.676 E(BOND)=21.504 E(ANGL)=19.397 | | E(DIHE)=3.847 E(IMPR)=3.713 E(VDW )=61.298 E(ELEC)=132.167 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21294.607 E(kin)=455.831 temperature=25.344 | | Etotal =-21750.438 grad(E)=7.527 E(BOND)=807.603 E(ANGL)=350.812 | | E(DIHE)=2850.944 E(IMPR)=76.839 E(VDW )=1934.332 E(ELEC)=-27836.244 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=61.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21296.717 E(kin)=449.591 temperature=24.997 | | Etotal =-21746.308 grad(E)=7.619 E(BOND)=802.447 E(ANGL)=355.432 | | E(DIHE)=2851.553 E(IMPR)=75.827 E(VDW )=1958.349 E(ELEC)=-27853.976 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=59.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.500 E(kin)=6.213 temperature=0.345 | | Etotal =6.358 grad(E)=0.165 E(BOND)=11.922 E(ANGL)=4.149 | | E(DIHE)=1.355 E(IMPR)=1.441 E(VDW )=12.085 E(ELEC)=15.756 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=1.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21209.619 E(kin)=471.990 temperature=26.242 | | Etotal =-21681.609 grad(E)=7.963 E(BOND)=810.319 E(ANGL)=361.272 | | E(DIHE)=2851.224 E(IMPR)=79.233 E(VDW )=1916.781 E(ELEC)=-27764.111 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=58.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.701 E(kin)=34.281 temperature=1.906 | | Etotal =106.720 grad(E)=0.611 E(BOND)=19.664 E(ANGL)=16.541 | | E(DIHE)=3.245 E(IMPR)=3.961 E(VDW )=58.460 E(ELEC)=125.563 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=1.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21251.605 E(kin)=442.177 temperature=24.584 | | Etotal =-21693.782 grad(E)=8.075 E(BOND)=818.878 E(ANGL)=363.867 | | E(DIHE)=2856.494 E(IMPR)=77.696 E(VDW )=1895.157 E(ELEC)=-27767.779 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=57.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21275.293 E(kin)=444.291 temperature=24.702 | | Etotal =-21719.584 grad(E)=7.720 E(BOND)=802.114 E(ANGL)=356.518 | | E(DIHE)=2854.679 E(IMPR)=77.322 E(VDW )=1908.043 E(ELEC)=-27780.400 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=57.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.359 E(kin)=4.478 temperature=0.249 | | Etotal =14.512 grad(E)=0.145 E(BOND)=12.516 E(ANGL)=7.040 | | E(DIHE)=2.082 E(IMPR)=1.437 E(VDW )=11.487 E(ELEC)=22.179 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=1.988 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21226.037 E(kin)=465.066 temperature=25.857 | | Etotal =-21691.103 grad(E)=7.903 E(BOND)=808.268 E(ANGL)=360.083 | | E(DIHE)=2852.088 E(IMPR)=78.756 E(VDW )=1914.596 E(ELEC)=-27768.183 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=58.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.778 E(kin)=32.098 temperature=1.785 | | Etotal =94.154 grad(E)=0.544 E(BOND)=18.487 E(ANGL)=14.894 | | E(DIHE)=3.350 E(IMPR)=3.601 E(VDW )=51.093 E(ELEC)=109.532 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92528 -37.10965 -3.86906 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= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21693.782 grad(E)=8.075 E(BOND)=818.878 E(ANGL)=363.867 | | E(DIHE)=2856.494 E(IMPR)=77.696 E(VDW )=1895.157 E(ELEC)=-27767.779 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=57.352 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.739 grad(E)=7.841 E(BOND)=815.153 E(ANGL)=360.562 | | E(DIHE)=2856.453 E(IMPR)=77.138 E(VDW )=1895.041 E(ELEC)=-27767.959 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=57.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21762.786 grad(E)=5.870 E(BOND)=785.780 E(ANGL)=335.934 | | E(DIHE)=2856.117 E(IMPR)=73.270 E(VDW )=1894.078 E(ELEC)=-27769.580 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=57.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21832.615 grad(E)=4.432 E(BOND)=743.756 E(ANGL)=315.451 | | E(DIHE)=2855.534 E(IMPR)=73.290 E(VDW )=1892.169 E(ELEC)=-27773.984 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=57.086 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.552 grad(E)=7.118 E(BOND)=717.593 E(ANGL)=309.653 | | E(DIHE)=2854.131 E(IMPR)=89.358 E(VDW )=1889.976 E(ELEC)=-27773.331 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=56.884 | | E(COUP)=0.000 E(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 =-21859.647 grad(E)=4.328 E(BOND)=724.495 E(ANGL)=311.019 | | E(DIHE)=2854.605 E(IMPR)=72.007 E(VDW )=1890.699 E(ELEC)=-27773.562 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=56.951 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21893.993 grad(E)=2.323 E(BOND)=706.651 E(ANGL)=302.191 | | E(DIHE)=2853.707 E(IMPR)=65.982 E(VDW )=1888.363 E(ELEC)=-27771.968 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=56.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21898.256 grad(E)=2.732 E(BOND)=703.715 E(ANGL)=300.314 | | E(DIHE)=2853.309 E(IMPR)=67.122 E(VDW )=1887.329 E(ELEC)=-27771.174 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=56.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.960 grad(E)=3.561 E(BOND)=697.807 E(ANGL)=296.226 | | E(DIHE)=2854.003 E(IMPR)=68.617 E(VDW )=1885.357 E(ELEC)=-27771.877 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=56.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21910.051 grad(E)=2.656 E(BOND)=698.707 E(ANGL)=296.878 | | E(DIHE)=2853.827 E(IMPR)=65.499 E(VDW )=1885.798 E(ELEC)=-27771.714 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=56.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21924.293 grad(E)=2.142 E(BOND)=693.796 E(ANGL)=293.699 | | E(DIHE)=2854.193 E(IMPR)=63.621 E(VDW )=1883.959 E(ELEC)=-27774.279 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=56.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21925.488 grad(E)=2.786 E(BOND)=693.042 E(ANGL)=293.081 | | E(DIHE)=2854.356 E(IMPR)=65.352 E(VDW )=1883.298 E(ELEC)=-27775.265 | | E(HARM)=0.000 E(CDIH)=4.180 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21943.427 grad(E)=2.099 E(BOND)=691.007 E(ANGL)=290.618 | | E(DIHE)=2853.574 E(IMPR)=62.325 E(VDW )=1880.529 E(ELEC)=-27782.006 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=56.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21943.911 grad(E)=2.446 E(BOND)=691.397 E(ANGL)=290.625 | | E(DIHE)=2853.441 E(IMPR)=63.364 E(VDW )=1880.051 E(ELEC)=-27783.304 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=56.307 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21956.698 grad(E)=2.805 E(BOND)=691.003 E(ANGL)=288.897 | | E(DIHE)=2852.803 E(IMPR)=64.785 E(VDW )=1877.622 E(ELEC)=-27792.422 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=56.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21956.826 grad(E)=2.543 E(BOND)=690.753 E(ANGL)=288.874 | | E(DIHE)=2852.856 E(IMPR)=63.881 E(VDW )=1877.818 E(ELEC)=-27791.603 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=56.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21973.242 grad(E)=1.992 E(BOND)=691.976 E(ANGL)=286.451 | | E(DIHE)=2852.551 E(IMPR)=61.244 E(VDW )=1875.843 E(ELEC)=-27801.874 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=56.007 | | 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= 0.0001 ----------------------- | Etotal =-21974.541 grad(E)=2.561 E(BOND)=693.774 E(ANGL)=286.381 | | E(DIHE)=2852.468 E(IMPR)=62.654 E(VDW )=1875.258 E(ELEC)=-27805.662 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=55.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21993.707 grad(E)=2.658 E(BOND)=695.820 E(ANGL)=284.150 | | E(DIHE)=2852.439 E(IMPR)=63.314 E(VDW )=1873.161 E(ELEC)=-27822.632 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=55.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21993.836 grad(E)=2.885 E(BOND)=696.438 E(ANGL)=284.296 | | E(DIHE)=2852.444 E(IMPR)=64.076 E(VDW )=1873.037 E(ELEC)=-27824.134 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=55.804 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21996.850 grad(E)=5.061 E(BOND)=703.942 E(ANGL)=285.273 | | E(DIHE)=2852.127 E(IMPR)=73.626 E(VDW )=1872.154 E(ELEC)=-27843.575 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=55.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22004.297 grad(E)=2.411 E(BOND)=699.029 E(ANGL)=284.091 | | E(DIHE)=2852.248 E(IMPR)=62.924 E(VDW )=1872.347 E(ELEC)=-27834.700 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=55.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22014.840 grad(E)=1.439 E(BOND)=699.914 E(ANGL)=282.556 | | E(DIHE)=2851.956 E(IMPR)=60.862 E(VDW )=1872.085 E(ELEC)=-27841.859 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=55.679 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22017.416 grad(E)=1.729 E(BOND)=702.685 E(ANGL)=282.282 | | E(DIHE)=2851.746 E(IMPR)=61.738 E(VDW )=1872.078 E(ELEC)=-27847.532 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=55.637 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22024.727 grad(E)=1.664 E(BOND)=702.722 E(ANGL)=280.919 | | E(DIHE)=2851.813 E(IMPR)=60.529 E(VDW )=1872.124 E(ELEC)=-27852.348 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=55.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22024.778 grad(E)=1.808 E(BOND)=702.880 E(ANGL)=280.881 | | E(DIHE)=2851.823 E(IMPR)=60.771 E(VDW )=1872.142 E(ELEC)=-27852.785 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=55.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22030.758 grad(E)=2.424 E(BOND)=701.542 E(ANGL)=279.469 | | E(DIHE)=2851.778 E(IMPR)=62.033 E(VDW )=1872.190 E(ELEC)=-27857.137 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=55.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22030.976 grad(E)=2.021 E(BOND)=701.561 E(ANGL)=279.570 | | E(DIHE)=2851.781 E(IMPR)=61.019 E(VDW )=1872.159 E(ELEC)=-27856.451 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=55.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22039.884 grad(E)=1.331 E(BOND)=699.271 E(ANGL)=278.687 | | E(DIHE)=2851.512 E(IMPR)=59.321 E(VDW )=1872.312 E(ELEC)=-27860.293 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=55.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22041.987 grad(E)=1.768 E(BOND)=698.811 E(ANGL)=278.965 | | E(DIHE)=2851.342 E(IMPR)=60.259 E(VDW )=1872.622 E(ELEC)=-27863.264 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=55.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22051.566 grad(E)=1.405 E(BOND)=696.300 E(ANGL)=277.896 | | E(DIHE)=2851.283 E(IMPR)=59.702 E(VDW )=1873.536 E(ELEC)=-27869.776 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=55.433 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22051.749 grad(E)=1.603 E(BOND)=696.377 E(ANGL)=277.979 | | E(DIHE)=2851.285 E(IMPR)=60.142 E(VDW )=1873.733 E(ELEC)=-27870.806 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=55.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22052.698 grad(E)=3.433 E(BOND)=695.926 E(ANGL)=276.573 | | E(DIHE)=2851.083 E(IMPR)=65.217 E(VDW )=1875.270 E(ELEC)=-27876.444 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=55.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-22056.021 grad(E)=1.661 E(BOND)=695.424 E(ANGL)=276.867 | | E(DIHE)=2851.167 E(IMPR)=60.245 E(VDW )=1874.483 E(ELEC)=-27873.806 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=55.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22061.137 grad(E)=1.265 E(BOND)=694.628 E(ANGL)=275.759 | | E(DIHE)=2850.905 E(IMPR)=59.856 E(VDW )=1875.524 E(ELEC)=-27877.338 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=55.564 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22061.344 grad(E)=1.520 E(BOND)=694.655 E(ANGL)=275.657 | | E(DIHE)=2850.847 E(IMPR)=60.376 E(VDW )=1875.806 E(ELEC)=-27878.204 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=55.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22067.150 grad(E)=1.400 E(BOND)=694.245 E(ANGL)=274.335 | | E(DIHE)=2850.625 E(IMPR)=60.221 E(VDW )=1877.173 E(ELEC)=-27883.202 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=55.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22067.715 grad(E)=1.888 E(BOND)=694.473 E(ANGL)=274.044 | | E(DIHE)=2850.542 E(IMPR)=61.293 E(VDW )=1877.812 E(ELEC)=-27885.315 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=55.697 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22074.464 grad(E)=1.431 E(BOND)=696.004 E(ANGL)=273.274 | | E(DIHE)=2850.573 E(IMPR)=60.068 E(VDW )=1880.161 E(ELEC)=-27894.096 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=55.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22074.488 grad(E)=1.517 E(BOND)=696.185 E(ANGL)=273.289 | | E(DIHE)=2850.577 E(IMPR)=60.223 E(VDW )=1880.322 E(ELEC)=-27894.647 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=55.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22080.008 grad(E)=1.294 E(BOND)=697.146 E(ANGL)=273.094 | | E(DIHE)=2850.408 E(IMPR)=59.392 E(VDW )=1882.169 E(ELEC)=-27902.031 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=55.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22080.428 grad(E)=1.674 E(BOND)=697.868 E(ANGL)=273.280 | | E(DIHE)=2850.358 E(IMPR)=59.956 E(VDW )=1882.890 E(ELEC)=-27904.697 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=55.966 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22084.701 grad(E)=1.903 E(BOND)=699.859 E(ANGL)=273.354 | | E(DIHE)=2850.005 E(IMPR)=60.641 E(VDW )=1885.525 E(ELEC)=-27914.280 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=56.062 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-22085.066 grad(E)=1.440 E(BOND)=699.176 E(ANGL)=273.183 | | E(DIHE)=2850.077 E(IMPR)=59.642 E(VDW )=1884.913 E(ELEC)=-27912.187 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=56.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22089.652 grad(E)=1.016 E(BOND)=699.363 E(ANGL)=272.425 | | E(DIHE)=2850.059 E(IMPR)=59.277 E(VDW )=1886.246 E(ELEC)=-27917.102 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=56.070 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22090.250 grad(E)=1.347 E(BOND)=699.951 E(ANGL)=272.314 | | E(DIHE)=2850.066 E(IMPR)=59.985 E(VDW )=1886.988 E(ELEC)=-27919.622 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=56.092 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-22094.025 grad(E)=1.743 E(BOND)=700.711 E(ANGL)=271.511 | | E(DIHE)=2850.044 E(IMPR)=60.620 E(VDW )=1888.817 E(ELEC)=-27925.722 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=56.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22094.136 grad(E)=1.478 E(BOND)=700.460 E(ANGL)=271.543 | | E(DIHE)=2850.044 E(IMPR)=60.121 E(VDW )=1888.537 E(ELEC)=-27924.843 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=56.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22096.969 grad(E)=1.575 E(BOND)=701.224 E(ANGL)=271.256 | | E(DIHE)=2849.890 E(IMPR)=60.688 E(VDW )=1890.278 E(ELEC)=-27930.300 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=56.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22097.193 grad(E)=1.199 E(BOND)=700.926 E(ANGL)=271.228 | | E(DIHE)=2849.920 E(IMPR)=59.991 E(VDW )=1889.890 E(ELEC)=-27929.140 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=56.085 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.311 grad(E)=0.843 E(BOND)=700.641 E(ANGL)=271.082 | | E(DIHE)=2849.724 E(IMPR)=59.517 E(VDW )=1890.911 E(ELEC)=-27932.185 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=56.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-22101.668 grad(E)=1.164 E(BOND)=701.068 E(ANGL)=271.396 | | E(DIHE)=2849.502 E(IMPR)=60.003 E(VDW )=1892.237 E(ELEC)=-27935.902 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=55.989 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-22105.693 grad(E)=1.575 E(BOND)=699.628 E(ANGL)=271.125 | | E(DIHE)=2849.429 E(IMPR)=60.849 E(VDW )=1894.397 E(ELEC)=-27940.947 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=55.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22105.702 grad(E)=1.505 E(BOND)=699.648 E(ANGL)=271.108 | | E(DIHE)=2849.431 E(IMPR)=60.708 E(VDW )=1894.297 E(ELEC)=-27940.726 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=55.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.855 grad(E)=1.410 E(BOND)=698.351 E(ANGL)=271.041 | | E(DIHE)=2849.438 E(IMPR)=60.606 E(VDW )=1896.520 E(ELEC)=-27944.529 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=55.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22109.013 grad(E)=1.125 E(BOND)=698.440 E(ANGL)=270.957 | | E(DIHE)=2849.433 E(IMPR)=60.171 E(VDW )=1896.104 E(ELEC)=-27943.850 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=55.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22111.646 grad(E)=0.750 E(BOND)=697.202 E(ANGL)=270.540 | | E(DIHE)=2849.387 E(IMPR)=59.665 E(VDW )=1897.187 E(ELEC)=-27945.393 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=55.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22112.241 grad(E)=1.004 E(BOND)=696.667 E(ANGL)=270.475 | | E(DIHE)=2849.366 E(IMPR)=59.963 E(VDW )=1898.036 E(ELEC)=-27946.548 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=55.937 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22114.458 grad(E)=1.331 E(BOND)=696.202 E(ANGL)=270.426 | | E(DIHE)=2849.187 E(IMPR)=60.156 E(VDW )=1899.779 E(ELEC)=-27950.113 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=56.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.501 grad(E)=1.163 E(BOND)=696.189 E(ANGL)=270.390 | | E(DIHE)=2849.207 E(IMPR)=59.941 E(VDW )=1899.561 E(ELEC)=-27949.681 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=56.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22116.437 grad(E)=1.165 E(BOND)=696.568 E(ANGL)=270.684 | | E(DIHE)=2849.005 E(IMPR)=59.947 E(VDW )=1901.250 E(ELEC)=-27953.843 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=56.092 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22116.478 grad(E)=1.009 E(BOND)=696.475 E(ANGL)=270.617 | | E(DIHE)=2849.029 E(IMPR)=59.747 E(VDW )=1901.033 E(ELEC)=-27953.322 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=56.080 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.806 grad(E)=0.712 E(BOND)=696.932 E(ANGL)=270.663 | | E(DIHE)=2848.864 E(IMPR)=59.227 E(VDW )=1902.244 E(ELEC)=-27956.704 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=56.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-22119.933 grad(E)=0.972 E(BOND)=698.189 E(ANGL)=271.157 | | E(DIHE)=2848.669 E(IMPR)=59.302 E(VDW )=1903.924 E(ELEC)=-27961.200 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=56.236 | | 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= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-22122.747 grad(E)=1.280 E(BOND)=699.338 E(ANGL)=270.241 | | E(DIHE)=2848.177 E(IMPR)=59.912 E(VDW )=1907.019 E(ELEC)=-27967.689 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=56.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22122.792 grad(E)=1.132 E(BOND)=699.116 E(ANGL)=270.279 | | E(DIHE)=2848.230 E(IMPR)=59.660 E(VDW )=1906.661 E(ELEC)=-27966.963 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=56.352 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22124.879 grad(E)=1.193 E(BOND)=700.331 E(ANGL)=269.883 | | E(DIHE)=2847.730 E(IMPR)=59.897 E(VDW )=1909.741 E(ELEC)=-27972.877 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=56.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22125.043 grad(E)=0.909 E(BOND)=699.942 E(ANGL)=269.881 | | E(DIHE)=2847.833 E(IMPR)=59.480 E(VDW )=1909.071 E(ELEC)=-27971.621 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=56.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.133 grad(E)=0.710 E(BOND)=700.015 E(ANGL)=269.716 | | E(DIHE)=2847.807 E(IMPR)=59.272 E(VDW )=1910.690 E(ELEC)=-27975.006 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=56.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22127.598 grad(E)=1.038 E(BOND)=700.404 E(ANGL)=269.820 | | E(DIHE)=2847.795 E(IMPR)=59.590 E(VDW )=1911.928 E(ELEC)=-27977.519 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=56.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22128.764 grad(E)=1.623 E(BOND)=701.372 E(ANGL)=270.417 | | E(DIHE)=2847.896 E(IMPR)=60.131 E(VDW )=1915.053 E(ELEC)=-27984.115 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=56.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-22129.254 grad(E)=0.988 E(BOND)=700.901 E(ANGL)=270.117 | | E(DIHE)=2847.857 E(IMPR)=59.289 E(VDW )=1913.933 E(ELEC)=-27981.794 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=56.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.351 grad(E)=0.689 E(BOND)=700.975 E(ANGL)=270.134 | | E(DIHE)=2847.796 E(IMPR)=58.851 E(VDW )=1915.874 E(ELEC)=-27985.526 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=56.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-22131.734 grad(E)=0.937 E(BOND)=701.314 E(ANGL)=270.321 | | E(DIHE)=2847.765 E(IMPR)=59.022 E(VDW )=1917.161 E(ELEC)=-27987.934 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=56.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-22133.091 grad(E)=1.480 E(BOND)=700.827 E(ANGL)=270.166 | | E(DIHE)=2847.647 E(IMPR)=59.501 E(VDW )=1920.140 E(ELEC)=-27992.026 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=56.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-22133.338 grad(E)=1.030 E(BOND)=700.864 E(ANGL)=270.144 | | E(DIHE)=2847.677 E(IMPR)=58.926 E(VDW )=1919.288 E(ELEC)=-27990.876 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=56.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22135.254 grad(E)=0.719 E(BOND)=700.021 E(ANGL)=269.925 | | E(DIHE)=2847.610 E(IMPR)=58.563 E(VDW )=1921.482 E(ELEC)=-27993.431 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=56.687 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22135.329 grad(E)=0.856 E(BOND)=699.905 E(ANGL)=269.931 | | E(DIHE)=2847.597 E(IMPR)=58.698 E(VDW )=1922.023 E(ELEC)=-27994.046 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=56.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22137.220 grad(E)=0.592 E(BOND)=699.350 E(ANGL)=269.641 | | E(DIHE)=2847.506 E(IMPR)=58.531 E(VDW )=1923.930 E(ELEC)=-27996.670 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=56.651 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22137.517 grad(E)=0.792 E(BOND)=699.260 E(ANGL)=269.616 | | E(DIHE)=2847.462 E(IMPR)=58.817 E(VDW )=1925.068 E(ELEC)=-27998.198 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=56.637 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22139.258 grad(E)=0.964 E(BOND)=699.499 E(ANGL)=269.756 | | E(DIHE)=2847.477 E(IMPR)=59.074 E(VDW )=1927.523 E(ELEC)=-28003.052 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=56.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22139.266 grad(E)=0.901 E(BOND)=699.453 E(ANGL)=269.726 | | E(DIHE)=2847.475 E(IMPR)=58.993 E(VDW )=1927.362 E(ELEC)=-28002.740 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=56.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.211 grad(E)=1.222 E(BOND)=699.915 E(ANGL)=270.106 | | E(DIHE)=2847.514 E(IMPR)=59.462 E(VDW )=1929.700 E(ELEC)=-28007.372 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=56.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22140.464 grad(E)=0.789 E(BOND)=699.684 E(ANGL)=269.927 | | E(DIHE)=2847.498 E(IMPR)=58.926 E(VDW )=1928.954 E(ELEC)=-28005.915 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=56.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22141.856 grad(E)=0.567 E(BOND)=699.548 E(ANGL)=269.705 | | E(DIHE)=2847.530 E(IMPR)=58.786 E(VDW )=1930.211 E(ELEC)=-28008.061 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=56.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22142.348 grad(E)=0.813 E(BOND)=699.684 E(ANGL)=269.655 | | E(DIHE)=2847.570 E(IMPR)=59.094 E(VDW )=1931.557 E(ELEC)=-28010.302 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=56.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-22143.662 grad(E)=1.300 E(BOND)=700.307 E(ANGL)=269.186 | | E(DIHE)=2847.653 E(IMPR)=59.395 E(VDW )=1934.267 E(ELEC)=-28014.878 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=56.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-22143.795 grad(E)=0.980 E(BOND)=700.087 E(ANGL)=269.242 | | E(DIHE)=2847.631 E(IMPR)=59.033 E(VDW )=1933.627 E(ELEC)=-28013.816 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=56.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22145.337 grad(E)=0.743 E(BOND)=701.071 E(ANGL)=269.008 | | E(DIHE)=2847.667 E(IMPR)=58.613 E(VDW )=1935.737 E(ELEC)=-28017.881 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=56.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22145.344 grad(E)=0.793 E(BOND)=701.162 E(ANGL)=269.005 | | E(DIHE)=2847.671 E(IMPR)=58.647 E(VDW )=1935.891 E(ELEC)=-28018.171 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=56.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22146.752 grad(E)=0.573 E(BOND)=701.945 E(ANGL)=268.882 | | E(DIHE)=2847.581 E(IMPR)=58.463 E(VDW )=1937.380 E(ELEC)=-28021.462 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=56.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22146.986 grad(E)=0.786 E(BOND)=702.569 E(ANGL)=268.918 | | E(DIHE)=2847.532 E(IMPR)=58.681 E(VDW )=1938.301 E(ELEC)=-28023.456 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=56.624 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22148.231 grad(E)=0.955 E(BOND)=703.427 E(ANGL)=269.004 | | E(DIHE)=2847.331 E(IMPR)=59.130 E(VDW )=1940.828 E(ELEC)=-28028.381 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=56.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22148.296 grad(E)=0.769 E(BOND)=703.211 E(ANGL)=268.949 | | E(DIHE)=2847.367 E(IMPR)=58.867 E(VDW )=1940.361 E(ELEC)=-28027.485 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=56.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22149.691 grad(E)=0.653 E(BOND)=703.078 E(ANGL)=268.762 | | E(DIHE)=2847.378 E(IMPR)=58.829 E(VDW )=1942.336 E(ELEC)=-28030.496 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=56.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22149.706 grad(E)=0.724 E(BOND)=703.101 E(ANGL)=268.763 | | E(DIHE)=2847.381 E(IMPR)=58.905 E(VDW )=1942.572 E(ELEC)=-28030.849 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=56.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-22150.997 grad(E)=0.877 E(BOND)=702.696 E(ANGL)=268.399 | | E(DIHE)=2847.320 E(IMPR)=58.925 E(VDW )=1944.506 E(ELEC)=-28033.316 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=56.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22150.999 grad(E)=0.908 E(BOND)=702.691 E(ANGL)=268.392 | | E(DIHE)=2847.318 E(IMPR)=58.952 E(VDW )=1944.574 E(ELEC)=-28033.401 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=56.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22152.215 grad(E)=0.788 E(BOND)=702.542 E(ANGL)=268.222 | | E(DIHE)=2847.211 E(IMPR)=58.847 E(VDW )=1946.670 E(ELEC)=-28036.219 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=56.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22152.219 grad(E)=0.743 E(BOND)=702.538 E(ANGL)=268.223 | | E(DIHE)=2847.217 E(IMPR)=58.805 E(VDW )=1946.553 E(ELEC)=-28036.063 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=56.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22153.470 grad(E)=0.515 E(BOND)=702.382 E(ANGL)=268.190 | | E(DIHE)=2847.233 E(IMPR)=58.535 E(VDW )=1947.909 E(ELEC)=-28038.177 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=56.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-22153.934 grad(E)=0.710 E(BOND)=702.485 E(ANGL)=268.347 | | E(DIHE)=2847.259 E(IMPR)=58.616 E(VDW )=1949.408 E(ELEC)=-28040.460 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=56.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-22154.485 grad(E)=1.392 E(BOND)=702.265 E(ANGL)=268.708 | | E(DIHE)=2847.443 E(IMPR)=59.337 E(VDW )=1951.977 E(ELEC)=-28044.515 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=56.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-22154.881 grad(E)=0.799 E(BOND)=702.255 E(ANGL)=268.501 | | E(DIHE)=2847.368 E(IMPR)=58.623 E(VDW )=1950.958 E(ELEC)=-28042.926 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=56.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22156.066 grad(E)=0.507 E(BOND)=701.939 E(ANGL)=268.495 | | E(DIHE)=2847.454 E(IMPR)=58.413 E(VDW )=1952.501 E(ELEC)=-28045.161 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=56.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22156.146 grad(E)=0.621 E(BOND)=701.920 E(ANGL)=268.551 | | E(DIHE)=2847.486 E(IMPR)=58.502 E(VDW )=1953.026 E(ELEC)=-28045.909 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=56.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22157.233 grad(E)=0.497 E(BOND)=701.619 E(ANGL)=268.223 | | E(DIHE)=2847.530 E(IMPR)=58.415 E(VDW )=1954.288 E(ELEC)=-28047.575 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=56.471 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-22157.473 grad(E)=0.732 E(BOND)=701.551 E(ANGL)=268.091 | | E(DIHE)=2847.569 E(IMPR)=58.620 E(VDW )=1955.236 E(ELEC)=-28048.803 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=56.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22158.195 grad(E)=1.188 E(BOND)=701.879 E(ANGL)=268.278 | | E(DIHE)=2847.524 E(IMPR)=58.915 E(VDW )=1957.386 E(ELEC)=-28052.402 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=56.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-22158.384 grad(E)=0.784 E(BOND)=701.706 E(ANGL)=268.177 | | E(DIHE)=2847.536 E(IMPR)=58.532 E(VDW )=1956.705 E(ELEC)=-28051.277 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=56.399 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22159.495 grad(E)=0.546 E(BOND)=702.110 E(ANGL)=268.425 | | E(DIHE)=2847.403 E(IMPR)=58.314 E(VDW )=1958.083 E(ELEC)=-28054.030 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=56.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22159.551 grad(E)=0.664 E(BOND)=702.277 E(ANGL)=268.531 | | E(DIHE)=2847.368 E(IMPR)=58.406 E(VDW )=1958.474 E(ELEC)=-28054.799 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=56.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22160.688 grad(E)=0.501 E(BOND)=702.786 E(ANGL)=268.636 | | E(DIHE)=2847.242 E(IMPR)=58.209 E(VDW )=1959.651 E(ELEC)=-28057.394 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=56.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22160.869 grad(E)=0.693 E(BOND)=703.222 E(ANGL)=268.789 | | E(DIHE)=2847.171 E(IMPR)=58.327 E(VDW )=1960.355 E(ELEC)=-28058.913 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=56.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22161.593 grad(E)=1.094 E(BOND)=703.785 E(ANGL)=268.691 | | E(DIHE)=2847.063 E(IMPR)=58.680 E(VDW )=1962.174 E(ELEC)=-28062.175 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=56.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22161.777 grad(E)=0.723 E(BOND)=703.544 E(ANGL)=268.674 | | E(DIHE)=2847.094 E(IMPR)=58.289 E(VDW )=1961.602 E(ELEC)=-28061.165 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=56.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22162.895 grad(E)=0.513 E(BOND)=703.489 E(ANGL)=268.351 | | E(DIHE)=2846.974 E(IMPR)=58.159 E(VDW )=1962.813 E(ELEC)=-28062.861 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=56.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22162.957 grad(E)=0.631 E(BOND)=703.549 E(ANGL)=268.306 | | E(DIHE)=2846.939 E(IMPR)=58.249 E(VDW )=1963.181 E(ELEC)=-28063.364 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=56.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22163.941 grad(E)=0.648 E(BOND)=703.329 E(ANGL)=268.330 | | E(DIHE)=2846.705 E(IMPR)=58.373 E(VDW )=1964.422 E(ELEC)=-28065.246 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=56.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22163.952 grad(E)=0.721 E(BOND)=703.326 E(ANGL)=268.346 | | E(DIHE)=2846.678 E(IMPR)=58.453 E(VDW )=1964.573 E(ELEC)=-28065.470 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=56.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22165.041 grad(E)=0.606 E(BOND)=703.249 E(ANGL)=268.536 | | E(DIHE)=2846.555 E(IMPR)=58.327 E(VDW )=1965.893 E(ELEC)=-28067.751 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=56.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22165.050 grad(E)=0.665 E(BOND)=703.265 E(ANGL)=268.573 | | E(DIHE)=2846.543 E(IMPR)=58.370 E(VDW )=1966.031 E(ELEC)=-28067.986 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=56.248 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22166.066 grad(E)=0.675 E(BOND)=703.266 E(ANGL)=268.704 | | E(DIHE)=2846.444 E(IMPR)=58.265 E(VDW )=1967.179 E(ELEC)=-28070.162 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=56.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22166.077 grad(E)=0.746 E(BOND)=703.287 E(ANGL)=268.733 | | E(DIHE)=2846.434 E(IMPR)=58.317 E(VDW )=1967.309 E(ELEC)=-28070.404 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=56.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22166.900 grad(E)=0.833 E(BOND)=703.198 E(ANGL)=268.819 | | E(DIHE)=2846.205 E(IMPR)=58.352 E(VDW )=1968.559 E(ELEC)=-28072.403 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=56.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22166.933 grad(E)=0.685 E(BOND)=703.182 E(ANGL)=268.784 | | E(DIHE)=2846.242 E(IMPR)=58.235 E(VDW )=1968.349 E(ELEC)=-28072.073 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=56.363 | | E(COUP)=0.000 E(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 =-22167.879 grad(E)=0.444 E(BOND)=702.753 E(ANGL)=268.662 | | E(DIHE)=2846.085 E(IMPR)=58.057 E(VDW )=1969.205 E(ELEC)=-28073.043 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=56.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-22167.975 grad(E)=0.564 E(BOND)=702.639 E(ANGL)=268.660 | | E(DIHE)=2846.019 E(IMPR)=58.157 E(VDW )=1969.585 E(ELEC)=-28073.463 | | E(HARM)=0.000 E(CDIH)=3.991 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22168.932 grad(E)=0.446 E(BOND)=702.138 E(ANGL)=268.449 | | E(DIHE)=2846.068 E(IMPR)=58.007 E(VDW )=1970.517 E(ELEC)=-28074.530 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=56.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22169.076 grad(E)=0.620 E(BOND)=701.996 E(ANGL)=268.409 | | E(DIHE)=2846.098 E(IMPR)=58.074 E(VDW )=1971.054 E(ELEC)=-28075.129 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=56.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-22169.375 grad(E)=1.221 E(BOND)=702.381 E(ANGL)=268.302 | | E(DIHE)=2846.086 E(IMPR)=58.801 E(VDW )=1972.595 E(ELEC)=-28078.018 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=56.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-22169.713 grad(E)=0.658 E(BOND)=702.158 E(ANGL)=268.306 | | E(DIHE)=2846.090 E(IMPR)=58.147 E(VDW )=1971.939 E(ELEC)=-28076.804 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=56.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22170.637 grad(E)=0.422 E(BOND)=702.644 E(ANGL)=268.251 | | E(DIHE)=2846.036 E(IMPR)=58.059 E(VDW )=1972.810 E(ELEC)=-28078.950 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=56.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-22170.873 grad(E)=0.544 E(BOND)=703.226 E(ANGL)=268.336 | | E(DIHE)=2845.997 E(IMPR)=58.162 E(VDW )=1973.539 E(ELEC)=-28080.705 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=56.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22171.827 grad(E)=0.567 E(BOND)=703.368 E(ANGL)=268.259 | | E(DIHE)=2846.102 E(IMPR)=57.875 E(VDW )=1974.654 E(ELEC)=-28082.698 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=56.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22171.867 grad(E)=0.697 E(BOND)=703.467 E(ANGL)=268.277 | | E(DIHE)=2846.130 E(IMPR)=57.892 E(VDW )=1974.941 E(ELEC)=-28083.201 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=56.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22172.255 grad(E)=1.036 E(BOND)=703.868 E(ANGL)=268.206 | | E(DIHE)=2846.191 E(IMPR)=57.921 E(VDW )=1976.324 E(ELEC)=-28085.466 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=56.691 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-22172.485 grad(E)=0.588 E(BOND)=703.657 E(ANGL)=268.195 | | E(DIHE)=2846.167 E(IMPR)=57.641 E(VDW )=1975.794 E(ELEC)=-28084.610 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=56.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-22173.173 grad(E)=0.418 E(BOND)=703.737 E(ANGL)=267.971 | | E(DIHE)=2846.101 E(IMPR)=57.604 E(VDW )=1976.365 E(ELEC)=-28085.660 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=56.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-22173.480 grad(E)=0.583 E(BOND)=703.998 E(ANGL)=267.792 | | E(DIHE)=2846.024 E(IMPR)=57.814 E(VDW )=1977.093 E(ELEC)=-28086.969 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=56.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22174.335 grad(E)=0.677 E(BOND)=704.647 E(ANGL)=267.710 | | E(DIHE)=2845.953 E(IMPR)=58.032 E(VDW )=1978.414 E(ELEC)=-28089.879 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=56.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.348 grad(E)=0.600 E(BOND)=704.551 E(ANGL)=267.703 | | E(DIHE)=2845.960 E(IMPR)=57.948 E(VDW )=1978.268 E(ELEC)=-28089.562 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=56.731 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-22175.022 grad(E)=0.759 E(BOND)=704.819 E(ANGL)=267.735 | | E(DIHE)=2845.888 E(IMPR)=58.371 E(VDW )=1979.461 E(ELEC)=-28091.994 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=56.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22175.058 grad(E)=0.610 E(BOND)=704.739 E(ANGL)=267.710 | | E(DIHE)=2845.901 E(IMPR)=58.192 E(VDW )=1979.240 E(ELEC)=-28091.551 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=56.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.878 grad(E)=0.482 E(BOND)=704.619 E(ANGL)=267.816 | | E(DIHE)=2845.825 E(IMPR)=58.203 E(VDW )=1980.209 E(ELEC)=-28093.166 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=56.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22175.899 grad(E)=0.558 E(BOND)=704.633 E(ANGL)=267.859 | | E(DIHE)=2845.811 E(IMPR)=58.271 E(VDW )=1980.392 E(ELEC)=-28093.464 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=56.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22176.545 grad(E)=0.667 E(BOND)=704.187 E(ANGL)=267.678 | | E(DIHE)=2845.689 E(IMPR)=58.419 E(VDW )=1981.315 E(ELEC)=-28094.405 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=56.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22176.551 grad(E)=0.609 E(BOND)=704.213 E(ANGL)=267.686 | | E(DIHE)=2845.699 E(IMPR)=58.368 E(VDW )=1981.237 E(ELEC)=-28094.327 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=56.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.262 grad(E)=0.497 E(BOND)=703.820 E(ANGL)=267.554 | | E(DIHE)=2845.541 E(IMPR)=58.245 E(VDW )=1982.135 E(ELEC)=-28095.140 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=56.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22177.268 grad(E)=0.543 E(BOND)=703.797 E(ANGL)=267.551 | | E(DIHE)=2845.525 E(IMPR)=58.268 E(VDW )=1982.226 E(ELEC)=-28095.220 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=56.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.840 grad(E)=0.604 E(BOND)=703.596 E(ANGL)=267.674 | | E(DIHE)=2845.455 E(IMPR)=58.202 E(VDW )=1983.074 E(ELEC)=-28096.394 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=56.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22177.841 grad(E)=0.610 E(BOND)=703.595 E(ANGL)=267.676 | | E(DIHE)=2845.455 E(IMPR)=58.205 E(VDW )=1983.083 E(ELEC)=-28096.406 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=56.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22178.528 grad(E)=0.416 E(BOND)=703.556 E(ANGL)=267.832 | | E(DIHE)=2845.448 E(IMPR)=58.021 E(VDW )=1983.901 E(ELEC)=-28097.788 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=56.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22178.556 grad(E)=0.498 E(BOND)=703.585 E(ANGL)=267.896 | | E(DIHE)=2845.447 E(IMPR)=58.049 E(VDW )=1984.109 E(ELEC)=-28098.132 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=56.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22179.206 grad(E)=0.356 E(BOND)=703.736 E(ANGL)=267.830 | | E(DIHE)=2845.404 E(IMPR)=58.016 E(VDW )=1984.746 E(ELEC)=-28099.401 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=56.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22179.319 grad(E)=0.485 E(BOND)=703.916 E(ANGL)=267.842 | | E(DIHE)=2845.379 E(IMPR)=58.135 E(VDW )=1985.153 E(ELEC)=-28100.195 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=56.414 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-22179.955 grad(E)=0.641 E(BOND)=704.282 E(ANGL)=267.367 | | E(DIHE)=2845.470 E(IMPR)=58.061 E(VDW )=1986.129 E(ELEC)=-28101.782 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=56.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22179.966 grad(E)=0.567 E(BOND)=704.220 E(ANGL)=267.406 | | E(DIHE)=2845.459 E(IMPR)=58.026 E(VDW )=1986.018 E(ELEC)=-28101.605 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=56.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22180.380 grad(E)=0.738 E(BOND)=704.505 E(ANGL)=267.046 | | E(DIHE)=2845.525 E(IMPR)=58.005 E(VDW )=1986.902 E(ELEC)=-28102.920 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=56.401 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-22180.441 grad(E)=0.523 E(BOND)=704.404 E(ANGL)=267.123 | | E(DIHE)=2845.507 E(IMPR)=57.889 E(VDW )=1986.667 E(ELEC)=-28102.574 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=56.405 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22181.028 grad(E)=0.355 E(BOND)=704.534 E(ANGL)=267.058 | | E(DIHE)=2845.512 E(IMPR)=57.712 E(VDW )=1987.228 E(ELEC)=-28103.589 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=56.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22181.187 grad(E)=0.480 E(BOND)=704.759 E(ANGL)=267.075 | | E(DIHE)=2845.520 E(IMPR)=57.698 E(VDW )=1987.718 E(ELEC)=-28104.457 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=56.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22181.658 grad(E)=0.767 E(BOND)=705.250 E(ANGL)=267.137 | | E(DIHE)=2845.604 E(IMPR)=57.906 E(VDW )=1988.494 E(ELEC)=-28106.434 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=56.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22181.691 grad(E)=0.603 E(BOND)=705.126 E(ANGL)=267.110 | | E(DIHE)=2845.586 E(IMPR)=57.779 E(VDW )=1988.333 E(ELEC)=-28106.032 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=56.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22182.299 grad(E)=0.378 E(BOND)=705.474 E(ANGL)=267.181 | | E(DIHE)=2845.645 E(IMPR)=57.717 E(VDW )=1988.911 E(ELEC)=-28107.545 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=56.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22182.326 grad(E)=0.448 E(BOND)=705.600 E(ANGL)=267.220 | | E(DIHE)=2845.661 E(IMPR)=57.769 E(VDW )=1989.063 E(ELEC)=-28107.937 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=56.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22182.864 grad(E)=0.318 E(BOND)=705.283 E(ANGL)=267.139 | | E(DIHE)=2845.575 E(IMPR)=57.766 E(VDW )=1989.447 E(ELEC)=-28108.332 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=56.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-22183.079 grad(E)=0.447 E(BOND)=705.072 E(ANGL)=267.140 | | E(DIHE)=2845.481 E(IMPR)=57.884 E(VDW )=1989.894 E(ELEC)=-28108.779 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=56.211 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-22183.572 grad(E)=0.747 E(BOND)=704.635 E(ANGL)=267.051 | | E(DIHE)=2845.248 E(IMPR)=58.222 E(VDW )=1990.704 E(ELEC)=-28109.549 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=56.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22183.637 grad(E)=0.545 E(BOND)=704.698 E(ANGL)=267.045 | | E(DIHE)=2845.306 E(IMPR)=58.032 E(VDW )=1990.494 E(ELEC)=-28109.354 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=56.176 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.074 grad(E)=0.578 E(BOND)=704.680 E(ANGL)=267.178 | | E(DIHE)=2845.217 E(IMPR)=58.025 E(VDW )=1991.062 E(ELEC)=-28110.339 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=56.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22184.095 grad(E)=0.467 E(BOND)=704.663 E(ANGL)=267.141 | | E(DIHE)=2845.232 E(IMPR)=57.965 E(VDW )=1990.959 E(ELEC)=-28110.165 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=56.158 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.566 grad(E)=0.360 E(BOND)=704.654 E(ANGL)=267.179 | | E(DIHE)=2845.203 E(IMPR)=57.918 E(VDW )=1991.240 E(ELEC)=-28110.896 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=56.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22184.644 grad(E)=0.503 E(BOND)=704.702 E(ANGL)=267.235 | | E(DIHE)=2845.187 E(IMPR)=58.001 E(VDW )=1991.414 E(ELEC)=-28111.338 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=56.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.048 grad(E)=0.638 E(BOND)=704.579 E(ANGL)=267.306 | | E(DIHE)=2845.072 E(IMPR)=58.158 E(VDW )=1991.847 E(ELEC)=-28112.215 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=56.161 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22185.078 grad(E)=0.494 E(BOND)=704.583 E(ANGL)=267.278 | | E(DIHE)=2845.095 E(IMPR)=58.050 E(VDW )=1991.754 E(ELEC)=-28112.032 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=56.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.566 grad(E)=0.389 E(BOND)=704.241 E(ANGL)=267.256 | | E(DIHE)=2844.973 E(IMPR)=58.049 E(VDW )=1992.086 E(ELEC)=-28112.370 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=56.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22185.580 grad(E)=0.455 E(BOND)=704.192 E(ANGL)=267.265 | | E(DIHE)=2844.949 E(IMPR)=58.097 E(VDW )=1992.155 E(ELEC)=-28112.438 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=56.187 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.020 grad(E)=0.450 E(BOND)=703.897 E(ANGL)=267.134 | | E(DIHE)=2844.850 E(IMPR)=58.129 E(VDW )=1992.491 E(ELEC)=-28112.731 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=56.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22186.020 grad(E)=0.459 E(BOND)=703.893 E(ANGL)=267.132 | | E(DIHE)=2844.848 E(IMPR)=58.135 E(VDW )=1992.498 E(ELEC)=-28112.737 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=56.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.464 grad(E)=0.410 E(BOND)=704.013 E(ANGL)=267.146 | | E(DIHE)=2844.757 E(IMPR)=58.057 E(VDW )=1992.867 E(ELEC)=-28113.596 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=56.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22186.464 grad(E)=0.414 E(BOND)=704.016 E(ANGL)=267.147 | | E(DIHE)=2844.756 E(IMPR)=58.059 E(VDW )=1992.871 E(ELEC)=-28113.606 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=56.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.958 grad(E)=0.324 E(BOND)=704.397 E(ANGL)=267.227 | | E(DIHE)=2844.768 E(IMPR)=57.896 E(VDW )=1993.129 E(ELEC)=-28114.790 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=56.401 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22187.026 grad(E)=0.444 E(BOND)=704.663 E(ANGL)=267.310 | | E(DIHE)=2844.776 E(IMPR)=57.886 E(VDW )=1993.270 E(ELEC)=-28115.416 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=56.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-22187.227 grad(E)=0.864 E(BOND)=705.257 E(ANGL)=267.307 | | E(DIHE)=2844.734 E(IMPR)=58.214 E(VDW )=1993.675 E(ELEC)=-28116.985 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=56.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-22187.368 grad(E)=0.499 E(BOND)=704.991 E(ANGL)=267.287 | | E(DIHE)=2844.750 E(IMPR)=57.928 E(VDW )=1993.513 E(ELEC)=-28116.373 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=56.484 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22187.810 grad(E)=0.322 E(BOND)=705.198 E(ANGL)=267.142 | | E(DIHE)=2844.692 E(IMPR)=57.923 E(VDW )=1993.775 E(ELEC)=-28117.085 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=56.519 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22187.851 grad(E)=0.403 E(BOND)=705.324 E(ANGL)=267.107 | | E(DIHE)=2844.670 E(IMPR)=57.987 E(VDW )=1993.885 E(ELEC)=-28117.375 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=56.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22188.258 grad(E)=0.341 E(BOND)=705.359 E(ANGL)=266.818 | | E(DIHE)=2844.672 E(IMPR)=57.977 E(VDW )=1994.137 E(ELEC)=-28117.800 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=56.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22188.298 grad(E)=0.452 E(BOND)=705.406 E(ANGL)=266.716 | | E(DIHE)=2844.674 E(IMPR)=58.046 E(VDW )=1994.248 E(ELEC)=-28117.981 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=56.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22188.604 grad(E)=0.593 E(BOND)=705.538 E(ANGL)=266.430 | | E(DIHE)=2844.712 E(IMPR)=58.162 E(VDW )=1994.617 E(ELEC)=-28118.700 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=56.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-22188.638 grad(E)=0.439 E(BOND)=705.486 E(ANGL)=266.486 | | E(DIHE)=2844.702 E(IMPR)=58.064 E(VDW )=1994.527 E(ELEC)=-28118.528 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=56.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22189.039 grad(E)=0.303 E(BOND)=705.554 E(ANGL)=266.449 | | E(DIHE)=2844.719 E(IMPR)=58.002 E(VDW )=1994.784 E(ELEC)=-28119.166 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=56.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22189.068 grad(E)=0.377 E(BOND)=705.607 E(ANGL)=266.453 | | E(DIHE)=2844.727 E(IMPR)=58.042 E(VDW )=1994.878 E(ELEC)=-28119.390 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=56.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-22189.496 grad(E)=0.282 E(BOND)=705.458 E(ANGL)=266.573 | | E(DIHE)=2844.760 E(IMPR)=57.892 E(VDW )=1995.058 E(ELEC)=-28119.796 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=56.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22189.555 grad(E)=0.379 E(BOND)=705.437 E(ANGL)=266.674 | | E(DIHE)=2844.780 E(IMPR)=57.875 E(VDW )=1995.159 E(ELEC)=-28120.012 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=56.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-22189.831 grad(E)=0.668 E(BOND)=705.053 E(ANGL)=266.579 | | E(DIHE)=2844.861 E(IMPR)=57.862 E(VDW )=1995.319 E(ELEC)=-28120.028 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=56.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22189.894 grad(E)=0.454 E(BOND)=705.139 E(ANGL)=266.588 | | E(DIHE)=2844.836 E(IMPR)=57.774 E(VDW )=1995.269 E(ELEC)=-28120.024 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=56.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22190.279 grad(E)=0.360 E(BOND)=704.881 E(ANGL)=266.426 | | E(DIHE)=2844.825 E(IMPR)=57.704 E(VDW )=1995.343 E(ELEC)=-28119.986 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=56.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22190.285 grad(E)=0.408 E(BOND)=704.854 E(ANGL)=266.410 | | E(DIHE)=2844.824 E(IMPR)=57.721 E(VDW )=1995.355 E(ELEC)=-28119.980 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=56.479 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.862 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.169 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.564 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.214 E(NOE)= 2.280 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 3 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 3 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.973 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.862 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.934 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.164 E(NOE)= 1.341 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.169 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.217 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.574 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.124 E(NOE)= 0.766 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.639 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.192 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.836 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.737 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.187 E(NOE)= 1.744 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.308 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.385 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.115 E(NOE)= 0.667 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.931 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.161 E(NOE)= 1.294 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.847 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.147 E(NOE)= 1.088 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.732 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.182 E(NOE)= 1.659 ========== spectrum 1 restraint 340 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.928 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.138 E(NOE)= 0.957 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.524 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.504 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.144 E(NOE)= 1.039 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.578 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.152 E(NOE)= 1.159 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.327 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.404 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.164 E(NOE)= 1.346 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.644 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.756 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.274 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.194 E(NOE)= 1.886 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.218 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.178 E(NOE)= 1.586 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.564 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.214 E(NOE)= 2.280 ========== spectrum 1 restraint 867 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HG R= 4.324 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.621 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.141 E(NOE)= 1.000 ========== spectrum 1 restraint 966 ========== set-i-atoms 49 TRP HB1 set-j-atoms 49 TRP HD1 R= 3.712 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.132 E(NOE)= 0.873 ========== spectrum 1 restraint 1211 ========== set-i-atoms 49 TRP HH2 set-j-atoms 92 MET HG1 92 MET HG2 R= 5.671 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 1283 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HD1 74 LYS HD2 R= 3.934 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.755 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.185 E(NOE)= 1.712 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 40 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 40 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.277393E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.600 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.599583 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 45 N | 45 CA ) 1.403 1.458 -0.055 0.749 250.000 ( 95 N | 95 CA ) 1.408 1.458 -0.050 0.630 250.000 ( 95 C | 96 N ) 1.275 1.329 -0.054 0.736 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187573E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HA | 5 CA | 5 C ) 103.261 108.991 -5.731 0.500 50.000 ( 15 N | 15 CA | 15 CB ) 104.862 110.476 -5.614 2.401 250.000 ( 15 CA | 15 CB | 15 CG ) 119.811 114.059 5.752 2.520 250.000 ( 31 HN | 31 N | 31 CA ) 113.298 119.237 -5.938 0.537 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.924 109.283 -5.359 0.437 50.000 ( 30 C | 31 N | 31 HN ) 125.078 119.249 5.829 0.517 50.000 ( 35 HB2 | 35 CB | 35 CG ) 113.649 108.588 5.062 0.390 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.924 108.724 -6.799 0.704 50.000 ( 38 CE | 38 NZ | 38 HZ2 ) 115.243 109.469 5.774 0.508 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.981 108.693 5.288 0.426 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 104.414 109.500 -5.086 0.394 50.000 ( 49 CG | 49 CD1 | 49 HD1 ) 117.668 124.504 -6.836 0.712 50.000 ( 49 HD1 | 49 CD1 | 49 NE1 ) 131.041 125.880 5.160 0.406 50.000 ( 63 CB | 63 CG | 63 HG ) 101.830 109.249 -7.418 0.838 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.721 108.128 6.593 0.662 50.000 ( 74 CA | 74 CB | 74 CG ) 120.289 114.059 6.231 2.956 250.000 ( 78 C | 79 N | 79 HN ) 112.329 119.249 -6.920 0.729 50.000 ( 81 CB | 81 CG | 81 HG1 ) 103.357 108.724 -5.367 0.439 50.000 ( 81 CE | 81 NZ | 81 HZ3 ) 114.490 109.469 5.021 0.384 50.000 ( 95 N | 95 CA | 95 C ) 105.699 111.140 -5.441 2.254 250.000 ( 96 CB | 96 CA | 96 C ) 115.503 110.109 5.394 2.216 250.000 ( 97 HN | 97 N | 97 CA ) 113.678 119.237 -5.558 0.471 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.477 109.469 5.008 0.382 50.000 ( 103 CB | 103 CA | 103 C ) 114.291 109.075 5.215 2.071 250.000 ( 103 CB | 103 CG1 | 103 HG11) 103.437 109.283 -5.846 0.520 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.768 109.283 -6.516 0.647 50.000 ( 106 CE | 106 NZ | 106 HZ2 ) 115.220 109.469 5.751 0.504 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.259 109.283 -7.024 0.751 50.000 ( 123 HN | 123 N | 123 CA ) 113.278 119.237 -5.959 0.541 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.236 109.283 -5.047 0.388 50.000 ( 123 CB | 123 CG | 123 HG ) 100.880 109.249 -8.368 1.067 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 31 RMS deviation= 1.116 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11590 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 31.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -174.718 180.000 -5.282 0.850 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 173.882 180.000 6.118 1.140 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 171.948 180.000 8.052 1.975 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -168.503 180.000 -11.497 4.026 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.572 180.000 5.428 0.897 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 172.559 180.000 7.441 1.687 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.444 180.000 -5.556 0.940 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.266 180.000 -6.734 1.381 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.865 180.000 -5.135 0.803 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -172.288 180.000 -7.712 1.812 100.000 0 ( 101 CA | 101 C | 102 N | 102 CA ) 174.851 180.000 5.149 0.808 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -171.802 180.000 -8.198 2.047 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.572 180.000 6.428 1.259 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.187 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18663 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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 6034 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6034 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 203108 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4436.269 grad(E)=2.616 E(BOND)=58.965 E(ANGL)=212.988 | | E(DIHE)=568.965 E(IMPR)=57.721 E(VDW )=-532.041 E(ELEC)=-4863.396 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=56.479 | | 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 | ------------------------------------------------------------------------------- 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 6034 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_16.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= 6034 current= 0 HEAP: maximum use= 2746920 current use= 822672 X-PLOR: total CPU time= 1125.3400 s X-PLOR: entry time at 09:26:50 11-Sep-04 X-PLOR: exit time at 09:45:36 11-Sep-04