XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:13:20 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_1.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -123.571 COOR>REMARK E-NOE_restraints: 30.8385 COOR>REMARK E-CDIH_restraints: 1.87477 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.058877E-02 COOR>REMARK RMS-CDIH_restraints: 0.407845 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 16 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:24:50 created by user: COOR>ATOM 1 HA MET 1 2.795 -0.802 -1.212 1.00 0.00 COOR>ATOM 2 CB MET 1 1.116 -0.233 -2.416 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:02:07 $ X-PLOR>!$RCSfile: waterrefine1.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 66.327000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.780000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.836000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.110000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.836000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.522000 X-PLOR>evaluate ($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= 2017(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2017(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2017(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2017(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2665(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 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= 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= 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= 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= 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= 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= 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= 2308(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 244(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2347(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 257(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2347(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 257(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2347(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 257(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2569(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3217(MAXA= 36000) NBOND= 2823(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3418(MAXA= 36000) NBOND= 2957(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2791(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2791(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3598(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3034(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3034(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3250(MAXA= 36000) NBOND= 2845(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 558(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3898(MAXA= 36000) NBOND= 3277(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 774(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3478(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 850(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4409(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4409(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3883(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 4249(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4531(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4465(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4093(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4741(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4535(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 4389(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4951(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4605(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4425(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4641(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4425(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4641(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4609(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4491(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5257(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4707(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4559(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4822(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4562(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5470(MAXA= 36000) NBOND= 4325(MAXB= 36000) NTHETA= 4778(MAXT= 36000) NGRP= 1298(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4879(MAXA= 36000) NBOND= 3931(MAXB= 36000) NTHETA= 4581(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5527(MAXA= 36000) NBOND= 4363(MAXB= 36000) NTHETA= 4797(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5062(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4642(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5710(MAXA= 36000) NBOND= 4485(MAXB= 36000) NTHETA= 4858(MAXT= 36000) NGRP= 1378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5278(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4714(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5284(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1236(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5284(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1236(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5335(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4733(MAXT= 36000) NGRP= 1253(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4734(MAXT= 36000) NGRP= 1254(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 4669(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4734(MAXT= 36000) NGRP= 1254(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 4669(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5368(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6016(MAXA= 36000) NBOND= 4689(MAXB= 36000) NTHETA= 4960(MAXT= 36000) NGRP= 1480(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4793(MAXB= 36000) NTHETA= 5012(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5629(MAXA= 36000) NBOND= 4431(MAXB= 36000) NTHETA= 4831(MAXT= 36000) NGRP= 1351(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6277(MAXA= 36000) NBOND= 4863(MAXB= 36000) NTHETA= 5047(MAXT= 36000) NGRP= 1567(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5629(MAXA= 36000) NBOND= 4431(MAXB= 36000) NTHETA= 4831(MAXT= 36000) NGRP= 1351(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6277(MAXA= 36000) NBOND= 4863(MAXB= 36000) NTHETA= 5047(MAXT= 36000) NGRP= 1567(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5641(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 4835(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6289(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 5051(MAXT= 36000) NGRP= 1571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5767(MAXA= 36000) NBOND= 4523(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6415(MAXA= 36000) NBOND= 4955(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5013(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5013(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5013(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5013(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5013(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(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= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(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 5854 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5854 SELRPN: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11682 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 560876 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11212.986 grad(E)=13.770 E(BOND)=137.884 E(ANGL)=178.251 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=971.530 E(ELEC)=-13482.508 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11302.701 grad(E)=12.638 E(BOND)=141.993 E(ANGL)=184.157 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=963.170 E(ELEC)=-13573.877 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11457.130 grad(E)=12.036 E(BOND)=238.132 E(ANGL)=320.721 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=932.141 E(ELEC)=-13929.980 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11638.389 grad(E)=11.016 E(BOND)=373.460 E(ANGL)=237.920 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=909.032 E(ELEC)=-14140.657 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11716.593 grad(E)=11.335 E(BOND)=625.784 E(ANGL)=187.836 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=883.709 E(ELEC)=-14395.778 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11974.009 grad(E)=10.972 E(BOND)=671.110 E(ANGL)=190.735 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=887.331 E(ELEC)=-14705.041 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12141.295 grad(E)=12.642 E(BOND)=1013.277 E(ANGL)=215.877 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=910.255 E(ELEC)=-15262.560 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12550.276 grad(E)=15.043 E(BOND)=855.316 E(ANGL)=286.251 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=963.995 E(ELEC)=-15637.695 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12551.152 grad(E)=14.690 E(BOND)=855.341 E(ANGL)=272.969 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=960.185 E(ELEC)=-15621.502 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12979.102 grad(E)=13.220 E(BOND)=827.039 E(ANGL)=270.058 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1013.369 E(ELEC)=-16071.425 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12981.180 grad(E)=12.885 E(BOND)=819.310 E(ANGL)=253.086 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1008.071 E(ELEC)=-16043.502 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13161.013 grad(E)=11.617 E(BOND)=546.107 E(ANGL)=230.361 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=997.147 E(ELEC)=-15916.486 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13167.111 grad(E)=11.071 E(BOND)=575.853 E(ANGL)=212.797 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=998.453 E(ELEC)=-15936.070 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13249.285 grad(E)=10.565 E(BOND)=474.020 E(ANGL)=191.900 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=996.520 E(ELEC)=-15893.581 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13267.733 grad(E)=10.906 E(BOND)=419.759 E(ANGL)=196.913 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=995.553 E(ELEC)=-15861.814 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13333.145 grad(E)=11.201 E(BOND)=347.220 E(ANGL)=283.783 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=984.131 E(ELEC)=-15930.136 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13336.075 grad(E)=10.863 E(BOND)=357.059 E(ANGL)=257.588 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=985.849 E(ELEC)=-15918.427 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13438.740 grad(E)=10.712 E(BOND)=310.287 E(ANGL)=252.054 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=980.590 E(ELEC)=-15963.527 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13537.347 grad(E)=11.664 E(BOND)=317.577 E(ANGL)=251.720 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=978.887 E(ELEC)=-16067.388 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13771.292 grad(E)=11.962 E(BOND)=453.701 E(ANGL)=225.160 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=953.963 E(ELEC)=-16385.973 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13777.364 grad(E)=12.450 E(BOND)=496.617 E(ANGL)=238.630 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=952.345 E(ELEC)=-16446.812 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561095 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13875.320 grad(E)=12.058 E(BOND)=875.538 E(ANGL)=239.842 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=923.510 E(ELEC)=-16896.066 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13929.067 grad(E)=10.658 E(BOND)=691.597 E(ANGL)=195.973 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=930.932 E(ELEC)=-16729.425 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13978.386 grad(E)=10.451 E(BOND)=620.126 E(ANGL)=192.914 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=928.683 E(ELEC)=-16701.966 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14013.129 grad(E)=10.845 E(BOND)=534.765 E(ANGL)=198.283 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=925.438 E(ELEC)=-16653.471 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14067.221 grad(E)=11.541 E(BOND)=472.711 E(ANGL)=257.860 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=938.822 E(ELEC)=-16718.470 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14076.043 grad(E)=10.864 E(BOND)=484.448 E(ANGL)=224.059 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=934.561 E(ELEC)=-16700.967 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14150.784 grad(E)=10.908 E(BOND)=459.280 E(ANGL)=241.000 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=959.272 E(ELEC)=-16792.192 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14161.548 grad(E)=11.313 E(BOND)=464.440 E(ANGL)=260.832 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=977.162 E(ELEC)=-16845.838 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14225.118 grad(E)=10.908 E(BOND)=424.761 E(ANGL)=207.382 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=998.667 E(ELEC)=-16837.785 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14228.692 grad(E)=10.595 E(BOND)=429.577 E(ANGL)=204.840 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=994.293 E(ELEC)=-16839.258 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14275.921 grad(E)=10.441 E(BOND)=435.736 E(ANGL)=200.007 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1002.134 E(ELEC)=-16895.654 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-14354.619 grad(E)=11.254 E(BOND)=525.429 E(ANGL)=227.626 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1043.887 E(ELEC)=-17133.418 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-14417.835 grad(E)=11.929 E(BOND)=714.938 E(ANGL)=242.934 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1099.147 E(ELEC)=-17456.711 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14440.903 grad(E)=10.904 E(BOND)=629.922 E(ANGL)=214.319 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1076.646 E(ELEC)=-17343.648 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14545.911 grad(E)=10.533 E(BOND)=549.643 E(ANGL)=200.553 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1103.692 E(ELEC)=-17381.655 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561643 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-14605.617 grad(E)=10.982 E(BOND)=497.132 E(ANGL)=200.663 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1151.130 E(ELEC)=-17436.398 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-14627.092 grad(E)=13.153 E(BOND)=507.336 E(ANGL)=373.030 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1213.592 E(ELEC)=-17702.906 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-14699.642 grad(E)=10.782 E(BOND)=482.093 E(ANGL)=240.857 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1182.011 E(ELEC)=-17586.460 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14770.335 grad(E)=10.425 E(BOND)=435.079 E(ANGL)=224.762 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1206.038 E(ELEC)=-17618.071 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- 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 5854 X-PLOR> vector do (refx=x) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 561836 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 =-14770.335 grad(E)=10.425 E(BOND)=435.079 E(ANGL)=224.762 | | E(DIHE)=948.851 E(IMPR)=0.292 E(VDW )=1206.038 E(ELEC)=-17618.071 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.925 grad(E)=10.342 E(BOND)=428.006 E(ANGL)=223.651 | | E(DIHE)=948.767 E(IMPR)=29.999 E(VDW )=1204.466 E(ELEC)=-17618.418 | | E(HARM)=0.001 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=30.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.246 grad(E)=10.402 E(BOND)=434.451 E(ANGL)=224.664 | | E(DIHE)=948.843 E(IMPR)=0.293 E(VDW )=1205.900 E(ELEC)=-17618.101 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=30.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14775.965 grad(E)=10.283 E(BOND)=431.205 E(ANGL)=224.154 | | E(DIHE)=948.805 E(IMPR)=0.294 E(VDW )=1205.183 E(ELEC)=-17618.259 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=30.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14778.304 grad(E)=10.224 E(BOND)=429.599 E(ANGL)=223.902 | | E(DIHE)=948.786 E(IMPR)=0.294 E(VDW )=1204.824 E(ELEC)=-17618.339 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=30.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14779.468 grad(E)=10.194 E(BOND)=428.801 E(ANGL)=223.776 | | E(DIHE)=948.776 E(IMPR)=0.295 E(VDW )=1204.645 E(ELEC)=-17618.378 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=30.771 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.049 grad(E)=10.179 E(BOND)=428.403 E(ANGL)=223.713 | | E(DIHE)=948.772 E(IMPR)=0.295 E(VDW )=1204.556 E(ELEC)=-17618.398 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.632 grad(E)=10.349 E(BOND)=428.204 E(ANGL)=223.682 | | E(DIHE)=948.769 E(IMPR)=30.002 E(VDW )=1204.511 E(ELEC)=-17618.408 | | E(HARM)=0.001 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=30.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.050 grad(E)=10.179 E(BOND)=428.403 E(ANGL)=223.713 | | E(DIHE)=948.772 E(IMPR)=0.295 E(VDW )=1204.555 E(ELEC)=-17618.398 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.486 grad(E)=10.353 E(BOND)=428.303 E(ANGL)=223.698 | | E(DIHE)=948.770 E(IMPR)=30.003 E(VDW )=1204.533 E(ELEC)=-17618.403 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.050 grad(E)=10.179 E(BOND)=428.402 E(ANGL)=223.713 | | E(DIHE)=948.772 E(IMPR)=0.295 E(VDW )=1204.555 E(ELEC)=-17618.398 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.413 grad(E)=10.355 E(BOND)=428.353 E(ANGL)=223.705 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.544 E(ELEC)=-17618.401 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.050 grad(E)=10.179 E(BOND)=428.402 E(ANGL)=223.713 | | E(DIHE)=948.772 E(IMPR)=0.295 E(VDW )=1204.555 E(ELEC)=-17618.398 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.086 grad(E)=10.178 E(BOND)=428.378 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.550 E(ELEC)=-17618.399 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.395 grad(E)=10.355 E(BOND)=428.365 E(ANGL)=223.707 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.547 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.086 grad(E)=10.178 E(BOND)=428.378 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.550 E(ELEC)=-17618.399 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.386 grad(E)=10.355 E(BOND)=428.371 E(ANGL)=223.708 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.548 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.086 grad(E)=10.178 E(BOND)=428.378 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.550 E(ELEC)=-17618.399 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.091 grad(E)=10.178 E(BOND)=428.375 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.399 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.383 grad(E)=10.355 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.091 grad(E)=10.178 E(BOND)=428.375 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.399 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.091 grad(E)=10.178 E(BOND)=428.375 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.399 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.092 grad(E)=10.178 E(BOND)=428.374 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.092 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.383 grad(E)=10.355 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.383 grad(E)=10.355 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.383 grad(E)=10.355 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.383 grad(E)=10.355 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.383 grad(E)=10.355 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.178 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.383 grad(E)=10.355 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14760.530 grad(E)=10.103 E(BOND)=421.552 E(ANGL)=222.616 | | E(DIHE)=948.687 E(IMPR)=29.910 E(VDW )=1202.964 E(ELEC)=-17618.761 | | E(HARM)=0.001 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=30.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14751.263 grad(E)=10.335 E(BOND)=427.780 E(ANGL)=223.614 | | E(DIHE)=948.764 E(IMPR)=29.996 E(VDW )=1204.413 E(ELEC)=-17618.430 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=30.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.390 grad(E)=10.356 E(BOND)=428.369 E(ANGL)=223.708 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.548 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.384 grad(E)=10.356 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.384 grad(E)=10.356 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.384 grad(E)=10.356 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.384 grad(E)=10.356 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.384 grad(E)=10.356 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=30.004 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84267 7.84616 17.32556 velocity [A/ps] : 0.00780 -0.00974 0.00314 ang. mom. [amu A/ps] : 6645.99924 -84683.31376 180300.49541 kin. ener. [Kcal/mol] : 0.05792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84267 7.84616 17.32556 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)=-13034.945 E(kin)=1745.148 temperature=100.011 | | Etotal =-14780.093 grad(E)=10.179 E(BOND)=428.373 E(ANGL)=223.709 | | E(DIHE)=948.771 E(IMPR)=0.295 E(VDW )=1204.549 E(ELEC)=-17618.400 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12767.712 E(kin)=1777.899 temperature=101.888 | | Etotal =-14545.611 grad(E)=14.804 E(BOND)=819.990 E(ANGL)=496.657 | | E(DIHE)=901.783 E(IMPR)=59.250 E(VDW )=845.650 E(ELEC)=-18430.954 | | E(HARM)=737.064 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=19.503 | | 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)=-12745.298 E(kin)=1712.398 temperature=98.134 | | Etotal =-14457.696 grad(E)=14.087 E(BOND)=708.576 E(ANGL)=446.501 | | E(DIHE)=915.739 E(IMPR)=44.286 E(VDW )=823.915 E(ELEC)=-18057.531 | | E(HARM)=638.504 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=17.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.637 E(kin)=125.218 temperature=7.176 | | Etotal =117.764 grad(E)=1.479 E(BOND)=77.137 E(ANGL)=73.409 | | E(DIHE)=12.236 E(IMPR)=12.194 E(VDW )=130.796 E(ELEC)=223.581 | | E(HARM)=288.793 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=6.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13123.707 E(kin)=1791.377 temperature=102.661 | | Etotal =-14915.084 grad(E)=14.298 E(BOND)=731.727 E(ANGL)=543.115 | | E(DIHE)=892.621 E(IMPR)=80.052 E(VDW )=797.650 E(ELEC)=-18738.101 | | E(HARM)=756.612 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=15.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12971.872 E(kin)=1804.429 temperature=103.408 | | Etotal =-14776.301 grad(E)=13.821 E(BOND)=719.413 E(ANGL)=505.250 | | E(DIHE)=894.682 E(IMPR)=76.714 E(VDW )=849.252 E(ELEC)=-18620.539 | | E(HARM)=773.727 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=20.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.767 E(kin)=75.846 temperature=4.347 | | Etotal =103.377 grad(E)=0.987 E(BOND)=65.158 E(ANGL)=45.066 | | E(DIHE)=3.117 E(IMPR)=5.516 E(VDW )=20.026 E(ELEC)=89.560 | | E(HARM)=16.839 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=2.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12858.585 E(kin)=1758.414 temperature=100.771 | | Etotal =-14616.998 grad(E)=13.954 E(BOND)=713.995 E(ANGL)=475.875 | | E(DIHE)=905.211 E(IMPR)=60.500 E(VDW )=836.584 E(ELEC)=-18339.035 | | E(HARM)=706.115 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=18.987 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.108 E(kin)=113.285 temperature=6.492 | | Etotal =194.049 grad(E)=1.264 E(BOND)=71.605 E(ANGL)=67.622 | | E(DIHE)=13.805 E(IMPR)=18.774 E(VDW )=94.418 E(ELEC)=329.013 | | E(HARM)=215.439 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=5.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13223.898 E(kin)=1804.400 temperature=103.407 | | Etotal =-15028.298 grad(E)=13.043 E(BOND)=664.420 E(ANGL)=441.497 | | E(DIHE)=912.713 E(IMPR)=65.424 E(VDW )=814.551 E(ELEC)=-18699.938 | | E(HARM)=748.917 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=17.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13196.400 E(kin)=1761.620 temperature=100.955 | | Etotal =-14958.020 grad(E)=13.449 E(BOND)=695.090 E(ANGL)=480.830 | | E(DIHE)=901.322 E(IMPR)=76.719 E(VDW )=831.261 E(ELEC)=-18673.563 | | E(HARM)=709.332 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=16.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.277 E(kin)=65.078 temperature=3.730 | | Etotal =62.666 grad(E)=0.862 E(BOND)=63.732 E(ANGL)=33.596 | | E(DIHE)=5.910 E(IMPR)=6.699 E(VDW )=16.892 E(ELEC)=51.931 | | E(HARM)=22.963 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=2.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12971.190 E(kin)=1759.482 temperature=100.833 | | Etotal =-14730.672 grad(E)=13.786 E(BOND)=707.693 E(ANGL)=477.527 | | E(DIHE)=903.914 E(IMPR)=65.906 E(VDW )=834.810 E(ELEC)=-18450.544 | | E(HARM)=707.188 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=18.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.985 E(kin)=99.848 temperature=5.722 | | Etotal =228.595 grad(E)=1.170 E(BOND)=69.653 E(ANGL)=58.568 | | E(DIHE)=11.919 E(IMPR)=17.561 E(VDW )=77.747 E(ELEC)=312.944 | | E(HARM)=176.410 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=4.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13282.317 E(kin)=1710.571 temperature=98.030 | | Etotal =-14992.888 grad(E)=13.582 E(BOND)=676.004 E(ANGL)=433.421 | | E(DIHE)=923.466 E(IMPR)=62.995 E(VDW )=789.577 E(ELEC)=-18566.837 | | E(HARM)=669.183 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=16.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13264.139 E(kin)=1753.152 temperature=100.470 | | Etotal =-15017.291 grad(E)=13.382 E(BOND)=675.396 E(ANGL)=441.906 | | E(DIHE)=919.170 E(IMPR)=63.328 E(VDW )=813.795 E(ELEC)=-18644.521 | | E(HARM)=692.654 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=17.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.929 E(kin)=46.714 temperature=2.677 | | Etotal =45.055 grad(E)=0.574 E(BOND)=61.899 E(ANGL)=21.060 | | E(DIHE)=5.175 E(IMPR)=4.288 E(VDW )=15.635 E(ELEC)=56.384 | | E(HARM)=37.929 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13044.427 E(kin)=1757.900 temperature=100.742 | | Etotal =-14802.327 grad(E)=13.685 E(BOND)=699.619 E(ANGL)=468.622 | | E(DIHE)=907.728 E(IMPR)=65.262 E(VDW )=829.556 E(ELEC)=-18499.038 | | E(HARM)=703.554 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=18.032 | | 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 200 steps ----------------------- | E(kin)+E(total)=215.544 E(kin)=89.612 temperature=5.136 | | Etotal =234.739 grad(E)=1.068 E(BOND)=69.225 E(ANGL)=54.050 | | E(DIHE)=12.525 E(IMPR)=15.399 E(VDW )=68.391 E(ELEC)=285.132 | | E(HARM)=154.077 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=4.144 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84136 7.84399 17.32371 velocity [A/ps] : 0.00571 0.01224 -0.02762 ang. mom. [amu A/ps] : 146406.22754 88369.00020-126223.64250 kin. ener. [Kcal/mol] : 0.33058 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84136 7.84399 17.32371 velocity [A/ps] : 0.01182 0.02354 -0.01699 ang. mom. [amu A/ps] :-143400.92426-275245.20339 -19641.27400 kin. ener. [Kcal/mol] : 0.34363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84136 7.84399 17.32371 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)=-12128.577 E(kin)=3533.493 temperature=202.498 | | Etotal =-15662.071 grad(E)=13.391 E(BOND)=676.004 E(ANGL)=433.421 | | E(DIHE)=923.466 E(IMPR)=62.995 E(VDW )=789.577 E(ELEC)=-18566.837 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=16.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9946.588 E(kin)=3267.534 temperature=187.256 | | Etotal =-13214.122 grad(E)=23.175 E(BOND)=1432.671 E(ANGL)=953.292 | | E(DIHE)=897.672 E(IMPR)=81.237 E(VDW )=650.260 E(ELEC)=-18430.118 | | E(HARM)=1168.078 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=25.470 | | 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)=-10806.122 E(kin)=3134.728 temperature=179.645 | | Etotal =-13940.850 grad(E)=20.561 E(BOND)=1163.947 E(ANGL)=799.876 | | E(DIHE)=908.993 E(IMPR)=76.672 E(VDW )=773.123 E(ELEC)=-18617.836 | | E(HARM)=927.968 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=20.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=703.500 E(kin)=222.639 temperature=12.759 | | Etotal =593.962 grad(E)=2.078 E(BOND)=134.531 E(ANGL)=123.322 | | E(DIHE)=7.165 E(IMPR)=8.234 E(VDW )=68.510 E(ELEC)=116.871 | | E(HARM)=428.094 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=1.892 | | 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 562914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10061.292 E(kin)=3449.693 temperature=197.696 | | Etotal =-13510.985 grad(E)=22.930 E(BOND)=1259.085 E(ANGL)=1005.029 | | E(DIHE)=894.032 E(IMPR)=92.632 E(VDW )=808.383 E(ELEC)=-18713.371 | | E(HARM)=1108.920 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=27.314 | | 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)=-9976.995 E(kin)=3514.874 temperature=201.431 | | Etotal =-13491.869 grad(E)=21.883 E(BOND)=1258.859 E(ANGL)=916.070 | | E(DIHE)=892.136 E(IMPR)=92.174 E(VDW )=748.004 E(ELEC)=-18539.735 | | E(HARM)=1110.137 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.872 E(kin)=146.125 temperature=8.374 | | Etotal =148.521 grad(E)=1.300 E(BOND)=113.235 E(ANGL)=84.153 | | E(DIHE)=2.989 E(IMPR)=5.849 E(VDW )=47.626 E(ELEC)=102.421 | | E(HARM)=17.825 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10391.558 E(kin)=3324.801 temperature=190.538 | | Etotal =-13716.359 grad(E)=21.222 E(BOND)=1211.403 E(ANGL)=857.973 | | E(DIHE)=900.565 E(IMPR)=84.423 E(VDW )=760.564 E(ELEC)=-18578.785 | | E(HARM)=1019.052 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=21.741 | | 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)=648.325 E(kin)=267.560 temperature=15.333 | | Etotal =487.669 grad(E)=1.854 E(BOND)=133.088 E(ANGL)=120.500 | | E(DIHE)=10.059 E(IMPR)=10.539 E(VDW )=60.322 E(ELEC)=116.617 | | E(HARM)=316.366 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=2.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9979.728 E(kin)=3623.656 temperature=207.665 | | Etotal =-13603.384 grad(E)=20.756 E(BOND)=1201.648 E(ANGL)=832.706 | | E(DIHE)=906.934 E(IMPR)=93.264 E(VDW )=741.617 E(ELEC)=-18489.268 | | E(HARM)=1078.650 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=23.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10037.531 E(kin)=3480.098 temperature=199.438 | | Etotal =-13517.629 grad(E)=21.657 E(BOND)=1241.642 E(ANGL)=904.459 | | E(DIHE)=894.026 E(IMPR)=94.240 E(VDW )=780.880 E(ELEC)=-18529.141 | | E(HARM)=1065.660 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=24.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.525 E(kin)=131.652 temperature=7.545 | | Etotal =132.323 grad(E)=1.289 E(BOND)=101.120 E(ANGL)=64.851 | | E(DIHE)=8.085 E(IMPR)=2.037 E(VDW )=14.378 E(ELEC)=64.060 | | E(HARM)=24.320 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=1.556 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10273.549 E(kin)=3376.567 temperature=193.505 | | Etotal =-13650.116 grad(E)=21.367 E(BOND)=1221.483 E(ANGL)=873.468 | | E(DIHE)=898.385 E(IMPR)=87.695 E(VDW )=767.336 E(ELEC)=-18562.237 | | E(HARM)=1034.588 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=22.761 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=555.377 E(kin)=242.616 temperature=13.904 | | Etotal =416.125 grad(E)=1.700 E(BOND)=124.177 E(ANGL)=107.528 | | E(DIHE)=9.937 E(IMPR)=9.841 E(VDW )=50.857 E(ELEC)=104.795 | | E(HARM)=259.624 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=2.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10034.450 E(kin)=3429.410 temperature=196.533 | | Etotal =-13463.860 grad(E)=21.708 E(BOND)=1226.169 E(ANGL)=842.243 | | E(DIHE)=925.099 E(IMPR)=75.126 E(VDW )=826.366 E(ELEC)=-18388.878 | | E(HARM)=1001.522 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=20.869 | | 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)=-10026.231 E(kin)=3496.509 temperature=200.378 | | Etotal =-13522.741 grad(E)=21.677 E(BOND)=1231.005 E(ANGL)=888.791 | | E(DIHE)=913.643 E(IMPR)=88.518 E(VDW )=728.638 E(ELEC)=-18473.828 | | E(HARM)=1071.402 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=21.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.084 E(kin)=86.370 temperature=4.950 | | Etotal =81.645 grad(E)=0.700 E(BOND)=86.703 E(ANGL)=47.670 | | E(DIHE)=7.522 E(IMPR)=4.752 E(VDW )=35.258 E(ELEC)=56.948 | | E(HARM)=29.797 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10211.720 E(kin)=3406.552 temperature=195.223 | | Etotal =-13618.272 grad(E)=21.445 E(BOND)=1223.863 E(ANGL)=877.299 | | E(DIHE)=902.199 E(IMPR)=87.901 E(VDW )=757.661 E(ELEC)=-18540.135 | | E(HARM)=1043.792 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=22.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=492.823 E(kin)=220.701 temperature=12.648 | | Etotal =366.850 grad(E)=1.519 E(BOND)=116.023 E(ANGL)=96.353 | | E(DIHE)=11.483 E(IMPR)=8.855 E(VDW )=50.313 E(ELEC)=102.531 | | E(HARM)=225.898 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84358 7.84373 17.32723 velocity [A/ps] : 0.03054 0.00962 0.00324 ang. mom. [amu A/ps] : 297.82599 239264.47258-199709.01369 kin. ener. [Kcal/mol] : 0.36226 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84358 7.84373 17.32723 velocity [A/ps] : -0.01591 0.02605 0.00836 ang. mom. [amu A/ps] :-127067.50970 -67858.39246 207054.10025 kin. ener. [Kcal/mol] : 0.35036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84358 7.84373 17.32723 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)=-9253.383 E(kin)=5211.999 temperature=298.690 | | Etotal =-14465.382 grad(E)=21.294 E(BOND)=1226.169 E(ANGL)=842.243 | | E(DIHE)=925.099 E(IMPR)=75.126 E(VDW )=826.366 E(ELEC)=-18388.878 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=20.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6560.026 E(kin)=5060.418 temperature=290.003 | | Etotal =-11620.444 grad(E)=28.633 E(BOND)=1935.977 E(ANGL)=1404.414 | | E(DIHE)=904.031 E(IMPR)=107.381 E(VDW )=652.598 E(ELEC)=-18257.699 | | E(HARM)=1597.433 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=26.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7632.596 E(kin)=4794.758 temperature=274.779 | | Etotal =-12427.354 grad(E)=26.855 E(BOND)=1721.303 E(ANGL)=1235.781 | | E(DIHE)=907.734 E(IMPR)=94.715 E(VDW )=757.574 E(ELEC)=-18419.816 | | E(HARM)=1242.556 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=24.793 | | 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 50 steps ----------------------- | E(kin)+E(total)=895.250 E(kin)=244.381 temperature=14.005 | | Etotal =760.937 grad(E)=1.665 E(BOND)=147.303 E(ANGL)=132.173 | | E(DIHE)=7.332 E(IMPR)=7.640 E(VDW )=80.975 E(ELEC)=124.251 | | E(HARM)=551.748 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=6.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6542.528 E(kin)=5118.174 temperature=293.313 | | Etotal =-11660.702 grad(E)=29.536 E(BOND)=1953.535 E(ANGL)=1486.354 | | E(DIHE)=906.677 E(IMPR)=99.941 E(VDW )=878.108 E(ELEC)=-18492.919 | | E(HARM)=1478.078 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=21.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6549.207 E(kin)=5235.299 temperature=300.025 | | Etotal =-11784.506 grad(E)=28.413 E(BOND)=1883.133 E(ANGL)=1369.233 | | E(DIHE)=901.964 E(IMPR)=104.132 E(VDW )=748.195 E(ELEC)=-18314.659 | | E(HARM)=1484.329 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=30.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.123 E(kin)=117.093 temperature=6.710 | | Etotal =117.137 grad(E)=0.997 E(BOND)=92.712 E(ANGL)=79.148 | | E(DIHE)=3.571 E(IMPR)=3.651 E(VDW )=65.853 E(ELEC)=87.387 | | E(HARM)=29.210 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7090.902 E(kin)=5015.028 temperature=287.402 | | Etotal =-12105.930 grad(E)=27.634 E(BOND)=1802.218 E(ANGL)=1302.507 | | E(DIHE)=904.849 E(IMPR)=99.424 E(VDW )=752.884 E(ELEC)=-18367.237 | | E(HARM)=1363.443 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=27.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=833.329 E(kin)=291.951 temperature=16.731 | | Etotal =632.208 grad(E)=1.578 E(BOND)=147.289 E(ANGL)=127.748 | | E(DIHE)=6.448 E(IMPR)=7.617 E(VDW )=73.951 E(ELEC)=119.590 | | E(HARM)=408.966 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6628.694 E(kin)=5305.729 temperature=304.062 | | Etotal =-11934.423 grad(E)=27.871 E(BOND)=1838.387 E(ANGL)=1312.219 | | E(DIHE)=923.126 E(IMPR)=104.162 E(VDW )=699.357 E(ELEC)=-18235.428 | | E(HARM)=1386.717 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=27.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6591.847 E(kin)=5251.434 temperature=300.950 | | Etotal =-11843.281 grad(E)=28.376 E(BOND)=1875.775 E(ANGL)=1342.888 | | E(DIHE)=911.542 E(IMPR)=102.711 E(VDW )=793.288 E(ELEC)=-18292.983 | | E(HARM)=1388.272 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=26.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.211 E(kin)=87.469 temperature=5.013 | | Etotal =91.054 grad(E)=0.729 E(BOND)=82.770 E(ANGL)=60.488 | | E(DIHE)=7.391 E(IMPR)=3.785 E(VDW )=46.127 E(ELEC)=81.010 | | E(HARM)=38.423 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=3.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6924.550 E(kin)=5093.830 temperature=291.918 | | Etotal =-12018.380 grad(E)=27.881 E(BOND)=1826.737 E(ANGL)=1315.967 | | E(DIHE)=907.080 E(IMPR)=100.520 E(VDW )=766.352 E(ELEC)=-18342.486 | | E(HARM)=1371.719 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=27.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=720.253 E(kin)=267.943 temperature=15.355 | | Etotal =533.434 grad(E)=1.400 E(BOND)=133.973 E(ANGL)=111.632 | | E(DIHE)=7.476 E(IMPR)=6.772 E(VDW )=68.687 E(ELEC)=113.787 | | E(HARM)=334.860 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=5.553 | | 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 562669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6754.159 E(kin)=5310.213 temperature=304.319 | | Etotal =-12064.373 grad(E)=27.453 E(BOND)=1760.956 E(ANGL)=1244.176 | | E(DIHE)=927.334 E(IMPR)=92.928 E(VDW )=843.648 E(ELEC)=-18279.852 | | E(HARM)=1300.221 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=31.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6693.833 E(kin)=5256.277 temperature=301.228 | | Etotal =-11950.110 grad(E)=28.267 E(BOND)=1853.428 E(ANGL)=1315.467 | | E(DIHE)=921.755 E(IMPR)=99.718 E(VDW )=741.318 E(ELEC)=-18326.993 | | E(HARM)=1404.157 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=30.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.284 E(kin)=69.260 temperature=3.969 | | Etotal =77.401 grad(E)=0.589 E(BOND)=88.595 E(ANGL)=49.782 | | E(DIHE)=2.927 E(IMPR)=3.555 E(VDW )=53.590 E(ELEC)=79.170 | | E(HARM)=60.678 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=3.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6866.871 E(kin)=5134.442 temperature=294.245 | | Etotal =-12001.313 grad(E)=27.978 E(BOND)=1833.410 E(ANGL)=1315.842 | | E(DIHE)=910.749 E(IMPR)=100.319 E(VDW )=760.094 E(ELEC)=-18338.613 | | E(HARM)=1379.828 E(CDIH)=8.924 E(NCS )=0.000 E(NOE )=28.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=631.997 E(kin)=244.933 temperature=14.037 | | Etotal =464.527 grad(E)=1.258 E(BOND)=124.729 E(ANGL)=99.829 | | E(DIHE)=9.189 E(IMPR)=6.138 E(VDW )=66.135 E(ELEC)=106.407 | | E(HARM)=291.918 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.83810 7.84195 17.32604 velocity [A/ps] : 0.01148 -0.03403 -0.00890 ang. mom. [amu A/ps] : 181157.86824 8023.87118-393670.19218 kin. ener. [Kcal/mol] : 0.47888 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.83810 7.84195 17.32604 velocity [A/ps] : 0.02782 -0.03072 0.00637 ang. mom. [amu A/ps] : -39706.64758 189928.84548 -13108.78279 kin. ener. [Kcal/mol] : 0.61508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.83810 7.84195 17.32604 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)=-6330.092 E(kin)=7034.501 temperature=403.134 | | Etotal =-13364.594 grad(E)=26.990 E(BOND)=1760.956 E(ANGL)=1244.176 | | E(DIHE)=927.334 E(IMPR)=92.928 E(VDW )=843.648 E(ELEC)=-18279.852 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=31.772 | | 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 562514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3102.865 E(kin)=6719.750 temperature=385.096 | | Etotal =-9822.616 grad(E)=34.205 E(BOND)=2642.807 E(ANGL)=1817.899 | | E(DIHE)=897.782 E(IMPR)=123.349 E(VDW )=628.359 E(ELEC)=-17977.060 | | E(HARM)=1989.837 E(CDIH)=18.175 E(NCS )=0.000 E(NOE )=36.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4465.530 E(kin)=6448.522 temperature=369.553 | | Etotal =-10914.052 grad(E)=31.982 E(BOND)=2300.540 E(ANGL)=1657.733 | | E(DIHE)=914.276 E(IMPR)=112.947 E(VDW )=751.268 E(ELEC)=-18223.755 | | E(HARM)=1530.435 E(CDIH)=11.106 E(NCS )=0.000 E(NOE )=31.398 | | 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)=1074.554 E(kin)=276.209 temperature=15.829 | | Etotal =950.077 grad(E)=1.705 E(BOND)=175.914 E(ANGL)=143.862 | | E(DIHE)=6.632 E(IMPR)=11.124 E(VDW )=100.038 E(ELEC)=165.455 | | E(HARM)=677.691 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=2.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3112.227 E(kin)=6955.747 temperature=398.621 | | Etotal =-10067.975 grad(E)=34.400 E(BOND)=2518.004 E(ANGL)=1934.829 | | E(DIHE)=888.948 E(IMPR)=119.529 E(VDW )=832.605 E(ELEC)=-18269.655 | | E(HARM)=1854.981 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=35.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.693 E(kin)=6987.860 temperature=400.461 | | Etotal =-10061.553 grad(E)=33.719 E(BOND)=2518.216 E(ANGL)=1791.366 | | E(DIHE)=891.391 E(IMPR)=121.495 E(VDW )=741.563 E(ELEC)=-18019.594 | | E(HARM)=1844.115 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=36.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.986 E(kin)=106.143 temperature=6.083 | | Etotal =107.474 grad(E)=0.709 E(BOND)=118.280 E(ANGL)=83.716 | | E(DIHE)=1.867 E(IMPR)=4.221 E(VDW )=45.159 E(ELEC)=114.189 | | E(HARM)=46.467 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=6.969 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3769.611 E(kin)=6718.191 temperature=385.007 | | Etotal =-10487.802 grad(E)=32.850 E(BOND)=2409.378 E(ANGL)=1724.550 | | E(DIHE)=902.833 E(IMPR)=117.221 E(VDW )=746.415 E(ELEC)=-18121.675 | | E(HARM)=1687.275 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=33.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1030.534 E(kin)=341.322 temperature=19.561 | | Etotal =799.241 grad(E)=1.568 E(BOND)=185.239 E(ANGL)=135.339 | | E(DIHE)=12.436 E(IMPR)=9.437 E(VDW )=77.763 E(ELEC)=175.008 | | E(HARM)=505.283 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=5.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3215.657 E(kin)=6979.961 temperature=400.009 | | Etotal =-10195.619 grad(E)=33.439 E(BOND)=2401.897 E(ANGL)=1761.039 | | E(DIHE)=904.758 E(IMPR)=113.591 E(VDW )=738.853 E(ELEC)=-17957.974 | | E(HARM)=1789.478 E(CDIH)=15.030 E(NCS )=0.000 E(NOE )=37.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3209.663 E(kin)=6996.255 temperature=400.942 | | Etotal =-10205.918 grad(E)=33.489 E(BOND)=2474.672 E(ANGL)=1782.249 | | E(DIHE)=897.671 E(IMPR)=110.564 E(VDW )=817.617 E(ELEC)=-18096.497 | | E(HARM)=1757.673 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=37.835 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.098 E(kin)=98.237 temperature=5.630 | | Etotal =97.739 grad(E)=0.625 E(BOND)=96.549 E(ANGL)=69.831 | | E(DIHE)=6.236 E(IMPR)=2.995 E(VDW )=58.944 E(ELEC)=111.761 | | E(HARM)=42.519 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=3.821 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3582.962 E(kin)=6810.879 temperature=390.319 | | Etotal =-10393.841 grad(E)=33.063 E(BOND)=2431.143 E(ANGL)=1743.783 | | E(DIHE)=901.113 E(IMPR)=115.002 E(VDW )=770.149 E(ELEC)=-18113.282 | | E(HARM)=1710.741 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=35.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=882.261 E(kin)=313.155 temperature=17.946 | | Etotal =668.356 grad(E)=1.364 E(BOND)=164.105 E(ANGL)=120.733 | | E(DIHE)=11.045 E(IMPR)=8.497 E(VDW )=79.474 E(ELEC)=157.235 | | E(HARM)=414.622 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3181.646 E(kin)=7078.240 temperature=405.641 | | Etotal =-10259.886 grad(E)=32.846 E(BOND)=2399.834 E(ANGL)=1691.176 | | E(DIHE)=927.846 E(IMPR)=109.404 E(VDW )=810.216 E(ELEC)=-17902.321 | | E(HARM)=1649.161 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=42.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3181.441 E(kin)=6976.081 temperature=399.786 | | Etotal =-10157.521 grad(E)=33.456 E(BOND)=2455.014 E(ANGL)=1801.263 | | E(DIHE)=916.233 E(IMPR)=120.232 E(VDW )=755.642 E(ELEC)=-18021.053 | | E(HARM)=1765.183 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=35.267 | | 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)=31.404 E(kin)=74.925 temperature=4.294 | | Etotal =76.788 grad(E)=0.436 E(BOND)=103.164 E(ANGL)=50.851 | | E(DIHE)=6.486 E(IMPR)=4.115 E(VDW )=24.848 E(ELEC)=88.137 | | E(HARM)=60.311 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=4.232 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3482.582 E(kin)=6852.180 temperature=392.686 | | Etotal =-10334.761 grad(E)=33.161 E(BOND)=2437.110 E(ANGL)=1758.153 | | E(DIHE)=904.893 E(IMPR)=116.309 E(VDW )=766.522 E(ELEC)=-18090.225 | | E(HARM)=1724.352 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=35.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=783.749 E(kin)=282.967 temperature=16.216 | | Etotal =589.042 grad(E)=1.213 E(BOND)=151.543 E(ANGL)=110.446 | | E(DIHE)=12.036 E(IMPR)=7.970 E(VDW )=70.220 E(ELEC)=148.590 | | E(HARM)=361.107 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84712 7.84294 17.32603 velocity [A/ps] : -0.00947 0.02425 0.01438 ang. mom. [amu A/ps] : 95357.45268 132001.66158-105693.59559 kin. ener. [Kcal/mol] : 0.30943 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84712 7.84294 17.32603 velocity [A/ps] : -0.03957 -0.01681 0.01466 ang. mom. [amu A/ps] :-238761.15528 -96610.97147 36975.87515 kin. ener. [Kcal/mol] : 0.72176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84712 7.84294 17.32603 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)=-3256.043 E(kin)=8653.005 temperature=495.888 | | Etotal =-11909.048 grad(E)=32.347 E(BOND)=2399.834 E(ANGL)=1691.176 | | E(DIHE)=927.846 E(IMPR)=109.404 E(VDW )=810.216 E(ELEC)=-17902.321 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=42.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=557.352 E(kin)=8671.011 temperature=496.920 | | Etotal =-8113.658 grad(E)=37.538 E(BOND)=3118.900 E(ANGL)=2212.436 | | E(DIHE)=900.820 E(IMPR)=135.581 E(VDW )=521.240 E(ELEC)=-17447.371 | | E(HARM)=2380.782 E(CDIH)=14.754 E(NCS )=0.000 E(NOE )=49.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1140.933 E(kin)=8100.323 temperature=464.215 | | Etotal =-9241.257 grad(E)=36.268 E(BOND)=2869.332 E(ANGL)=2048.942 | | E(DIHE)=915.822 E(IMPR)=125.103 E(VDW )=726.266 E(ELEC)=-17837.096 | | E(HARM)=1846.908 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=46.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1297.978 E(kin)=293.716 temperature=16.832 | | Etotal =1189.475 grad(E)=1.480 E(BOND)=203.558 E(ANGL)=161.174 | | E(DIHE)=7.814 E(IMPR)=6.613 E(VDW )=126.339 E(ELEC)=202.345 | | E(HARM)=840.774 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=8.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=459.773 E(kin)=8644.786 temperature=495.417 | | Etotal =-8185.013 grad(E)=38.881 E(BOND)=3211.732 E(ANGL)=2369.996 | | E(DIHE)=901.136 E(IMPR)=129.757 E(VDW )=751.823 E(ELEC)=-17786.769 | | E(HARM)=2180.073 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=41.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=524.535 E(kin)=8743.190 temperature=501.056 | | Etotal =-8218.655 grad(E)=38.126 E(BOND)=3138.758 E(ANGL)=2221.931 | | E(DIHE)=906.572 E(IMPR)=129.628 E(VDW )=644.453 E(ELEC)=-17479.457 | | E(HARM)=2158.295 E(CDIH)=14.801 E(NCS )=0.000 E(NOE )=46.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.072 E(kin)=85.722 temperature=4.913 | | Etotal =107.967 grad(E)=0.422 E(BOND)=80.117 E(ANGL)=77.658 | | E(DIHE)=7.154 E(IMPR)=2.913 E(VDW )=90.298 E(ELEC)=115.585 | | E(HARM)=63.390 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=4.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-308.199 E(kin)=8421.757 temperature=482.635 | | Etotal =-8729.956 grad(E)=37.197 E(BOND)=3004.045 E(ANGL)=2135.437 | | E(DIHE)=911.197 E(IMPR)=127.366 E(VDW )=685.359 E(ELEC)=-17658.276 | | E(HARM)=2002.601 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=46.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1240.272 E(kin)=387.463 temperature=22.205 | | Etotal =987.260 grad(E)=1.431 E(BOND)=205.121 E(ANGL)=153.249 | | E(DIHE)=8.804 E(IMPR)=5.588 E(VDW )=117.179 E(ELEC)=243.162 | | E(HARM)=616.198 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=6.607 | | 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 564054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=330.715 E(kin)=8604.639 temperature=493.116 | | Etotal =-8273.924 grad(E)=38.217 E(BOND)=3123.932 E(ANGL)=2246.722 | | E(DIHE)=912.645 E(IMPR)=136.049 E(VDW )=757.845 E(ELEC)=-17581.194 | | E(HARM)=2078.791 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=39.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=343.961 E(kin)=8742.369 temperature=501.009 | | Etotal =-8398.408 grad(E)=37.961 E(BOND)=3129.070 E(ANGL)=2202.033 | | E(DIHE)=912.191 E(IMPR)=127.700 E(VDW )=806.820 E(ELEC)=-17735.997 | | E(HARM)=2100.208 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=44.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.516 E(kin)=93.538 temperature=5.361 | | Etotal =91.198 grad(E)=0.594 E(BOND)=58.829 E(ANGL)=65.448 | | E(DIHE)=4.317 E(IMPR)=4.392 E(VDW )=25.786 E(ELEC)=73.736 | | E(HARM)=65.402 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-90.812 E(kin)=8528.627 temperature=488.760 | | Etotal =-8619.440 grad(E)=37.452 E(BOND)=3045.720 E(ANGL)=2157.635 | | E(DIHE)=911.528 E(IMPR)=127.477 E(VDW )=725.846 E(ELEC)=-17684.183 | | E(HARM)=2035.137 E(CDIH)=15.555 E(NCS )=0.000 E(NOE )=45.844 | | 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 150 steps ----------------------- | E(kin)+E(total)=1058.670 E(kin)=354.746 temperature=20.330 | | Etotal =822.793 grad(E)=1.270 E(BOND)=180.768 E(ANGL)=134.426 | | E(DIHE)=7.622 E(IMPR)=5.222 E(VDW )=112.490 E(ELEC)=206.333 | | E(HARM)=506.632 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=358.695 E(kin)=8862.099 temperature=507.871 | | Etotal =-8503.404 grad(E)=37.113 E(BOND)=3030.393 E(ANGL)=2103.136 | | E(DIHE)=926.377 E(IMPR)=121.385 E(VDW )=730.485 E(ELEC)=-17524.563 | | E(HARM)=2045.252 E(CDIH)=19.278 E(NCS )=0.000 E(NOE )=44.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=393.769 E(kin)=8726.196 temperature=500.082 | | Etotal =-8332.427 grad(E)=38.007 E(BOND)=3119.417 E(ANGL)=2200.986 | | E(DIHE)=916.194 E(IMPR)=129.964 E(VDW )=682.191 E(ELEC)=-17554.620 | | E(HARM)=2117.074 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=40.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.539 E(kin)=91.084 temperature=5.220 | | Etotal =92.649 grad(E)=0.639 E(BOND)=72.575 E(ANGL)=67.123 | | E(DIHE)=5.463 E(IMPR)=6.054 E(VDW )=40.671 E(ELEC)=46.540 | | E(HARM)=29.001 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=3.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=30.333 E(kin)=8578.019 temperature=491.590 | | Etotal =-8547.687 grad(E)=37.590 E(BOND)=3064.144 E(ANGL)=2168.473 | | E(DIHE)=912.695 E(IMPR)=128.099 E(VDW )=714.933 E(ELEC)=-17651.792 | | E(HARM)=2055.621 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=44.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=940.591 E(kin)=322.143 temperature=18.461 | | Etotal =724.798 grad(E)=1.170 E(BOND)=163.838 E(ANGL)=122.603 | | E(DIHE)=7.424 E(IMPR)=5.548 E(VDW )=101.299 E(ELEC)=188.730 | | E(HARM)=440.428 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=6.209 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.03319 -0.01926 0.05262 ang. mom. [amu A/ps] : 119661.32359 115218.28756 212538.81731 kin. ener. [Kcal/mol] : 1.48345 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.00572 0.01784 -0.04612 ang. mom. [amu A/ps] :-126292.88714 504525.49578 32722.25541 kin. ener. [Kcal/mol] : 0.86671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 562621 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)=120.431 E(kin)=8816.333 temperature=505.248 | | Etotal =-8695.902 grad(E)=36.753 E(BOND)=3030.393 E(ANGL)=2103.136 | | E(DIHE)=2779.131 E(IMPR)=121.385 E(VDW )=730.485 E(ELEC)=-17524.563 | | E(HARM)=0.000 E(CDIH)=19.278 E(NCS )=0.000 E(NOE )=44.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-210.707 E(kin)=9011.571 temperature=516.436 | | Etotal =-9222.278 grad(E)=35.945 E(BOND)=2797.432 E(ANGL)=2260.370 | | E(DIHE)=2293.145 E(IMPR)=165.199 E(VDW )=501.307 E(ELEC)=-17319.299 | | E(HARM)=0.000 E(CDIH)=21.542 E(NCS )=0.000 E(NOE )=58.027 | | 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)=64.311 E(kin)=8769.816 temperature=502.582 | | Etotal =-8705.505 grad(E)=36.687 E(BOND)=2948.534 E(ANGL)=2305.543 | | E(DIHE)=2503.291 E(IMPR)=164.393 E(VDW )=717.609 E(ELEC)=-17417.405 | | E(HARM)=0.000 E(CDIH)=22.012 E(NCS )=0.000 E(NOE )=50.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.473 E(kin)=128.055 temperature=7.339 | | Etotal =187.518 grad(E)=0.452 E(BOND)=94.218 E(ANGL)=92.122 | | E(DIHE)=134.966 E(IMPR)=15.972 E(VDW )=110.817 E(ELEC)=91.966 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-861.223 E(kin)=8722.415 temperature=499.865 | | Etotal =-9583.638 grad(E)=35.724 E(BOND)=2746.361 E(ANGL)=2492.158 | | E(DIHE)=2096.396 E(IMPR)=201.794 E(VDW )=562.732 E(ELEC)=-17757.775 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=60.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-633.924 E(kin)=8798.641 temperature=504.234 | | Etotal =-9432.564 grad(E)=35.940 E(BOND)=2822.157 E(ANGL)=2400.678 | | E(DIHE)=2155.000 E(IMPR)=187.133 E(VDW )=498.546 E(ELEC)=-17582.791 | | E(HARM)=0.000 E(CDIH)=21.679 E(NCS )=0.000 E(NOE )=65.035 | | 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)=180.468 E(kin)=75.235 temperature=4.312 | | Etotal =157.068 grad(E)=0.404 E(BOND)=77.854 E(ANGL)=59.372 | | E(DIHE)=58.716 E(IMPR)=10.233 E(VDW )=21.748 E(ELEC)=111.061 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-284.806 E(kin)=8784.228 temperature=503.408 | | Etotal =-9069.034 grad(E)=36.313 E(BOND)=2885.345 E(ANGL)=2353.111 | | E(DIHE)=2329.145 E(IMPR)=175.763 E(VDW )=608.078 E(ELEC)=-17500.098 | | E(HARM)=0.000 E(CDIH)=21.846 E(NCS )=0.000 E(NOE )=57.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=378.437 E(kin)=106.004 temperature=6.075 | | Etotal =402.580 grad(E)=0.568 E(BOND)=107.060 E(ANGL)=90.931 | | E(DIHE)=202.875 E(IMPR)=17.584 E(VDW )=135.550 E(ELEC)=131.280 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=9.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1181.641 E(kin)=8774.164 temperature=502.831 | | Etotal =-9955.805 grad(E)=35.594 E(BOND)=2694.579 E(ANGL)=2495.001 | | E(DIHE)=2033.250 E(IMPR)=194.125 E(VDW )=643.333 E(ELEC)=-18118.523 | | E(HARM)=0.000 E(CDIH)=24.889 E(NCS )=0.000 E(NOE )=77.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-998.779 E(kin)=8766.939 temperature=502.417 | | Etotal =-9765.718 grad(E)=35.501 E(BOND)=2773.658 E(ANGL)=2436.054 | | E(DIHE)=2079.844 E(IMPR)=197.271 E(VDW )=612.105 E(ELEC)=-17956.150 | | E(HARM)=0.000 E(CDIH)=24.555 E(NCS )=0.000 E(NOE )=66.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.409 E(kin)=65.030 temperature=3.727 | | Etotal =134.533 grad(E)=0.400 E(BOND)=70.038 E(ANGL)=48.119 | | E(DIHE)=23.506 E(IMPR)=5.392 E(VDW )=21.353 E(ELEC)=100.787 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=5.453 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-522.797 E(kin)=8778.465 temperature=503.078 | | Etotal =-9301.262 grad(E)=36.042 E(BOND)=2848.116 E(ANGL)=2380.758 | | E(DIHE)=2246.045 E(IMPR)=182.932 E(VDW )=609.420 E(ELEC)=-17652.115 | | E(HARM)=0.000 E(CDIH)=22.749 E(NCS )=0.000 E(NOE )=60.833 | | E(COUP)=0.000 E(CARB)=0.000 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)=461.244 E(kin)=94.696 temperature=5.427 | | Etotal =471.104 grad(E)=0.645 E(BOND)=109.765 E(ANGL)=88.391 | | E(DIHE)=203.555 E(IMPR)=17.850 E(VDW )=111.377 E(ELEC)=247.172 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=9.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1485.742 E(kin)=8792.923 temperature=503.906 | | Etotal =-10278.665 grad(E)=34.970 E(BOND)=2689.724 E(ANGL)=2404.037 | | E(DIHE)=1978.833 E(IMPR)=194.088 E(VDW )=690.484 E(ELEC)=-18334.166 | | E(HARM)=0.000 E(CDIH)=18.750 E(NCS )=0.000 E(NOE )=79.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1343.763 E(kin)=8761.710 temperature=502.117 | | Etotal =-10105.473 grad(E)=35.118 E(BOND)=2723.417 E(ANGL)=2443.844 | | E(DIHE)=1998.454 E(IMPR)=190.493 E(VDW )=636.466 E(ELEC)=-18195.075 | | E(HARM)=0.000 E(CDIH)=25.269 E(NCS )=0.000 E(NOE )=71.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.776 E(kin)=39.378 temperature=2.257 | | Etotal =87.340 grad(E)=0.218 E(BOND)=58.501 E(ANGL)=43.295 | | E(DIHE)=18.160 E(IMPR)=4.531 E(VDW )=19.523 E(ELEC)=79.137 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=8.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-728.038 E(kin)=8774.276 temperature=502.838 | | Etotal =-9502.315 grad(E)=35.811 E(BOND)=2816.941 E(ANGL)=2396.530 | | E(DIHE)=2184.147 E(IMPR)=184.823 E(VDW )=616.181 E(ELEC)=-17787.855 | | E(HARM)=0.000 E(CDIH)=23.379 E(NCS )=0.000 E(NOE )=63.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=536.138 E(kin)=84.651 temperature=4.851 | | Etotal =538.171 grad(E)=0.696 E(BOND)=113.170 E(ANGL)=84.110 | | E(DIHE)=206.524 E(IMPR)=15.963 E(VDW )=97.653 E(ELEC)=320.409 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=10.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1902.887 E(kin)=8701.748 temperature=498.681 | | Etotal =-10604.634 grad(E)=34.327 E(BOND)=2726.324 E(ANGL)=2411.464 | | E(DIHE)=1981.823 E(IMPR)=185.680 E(VDW )=725.687 E(ELEC)=-18742.921 | | E(HARM)=0.000 E(CDIH)=26.426 E(NCS )=0.000 E(NOE )=80.883 | | 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)=-1730.012 E(kin)=8772.545 temperature=502.738 | | Etotal =-10502.557 grad(E)=34.837 E(BOND)=2696.945 E(ANGL)=2439.441 | | E(DIHE)=1981.557 E(IMPR)=191.574 E(VDW )=664.294 E(ELEC)=-18577.765 | | E(HARM)=0.000 E(CDIH)=23.061 E(NCS )=0.000 E(NOE )=78.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.859 E(kin)=51.530 temperature=2.953 | | Etotal =138.249 grad(E)=0.216 E(BOND)=64.123 E(ANGL)=30.844 | | E(DIHE)=7.288 E(IMPR)=4.140 E(VDW )=26.801 E(ELEC)=96.267 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=4.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-928.433 E(kin)=8773.930 temperature=502.818 | | Etotal =-9702.363 grad(E)=35.616 E(BOND)=2792.942 E(ANGL)=2405.112 | | E(DIHE)=2143.629 E(IMPR)=186.173 E(VDW )=625.804 E(ELEC)=-17945.837 | | E(HARM)=0.000 E(CDIH)=23.315 E(NCS )=0.000 E(NOE )=66.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=628.318 E(kin)=79.147 temperature=4.536 | | Etotal =628.969 grad(E)=0.741 E(BOND)=115.638 E(ANGL)=78.387 | | E(DIHE)=201.741 E(IMPR)=14.648 E(VDW )=90.238 E(ELEC)=428.738 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=11.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2067.345 E(kin)=8765.349 temperature=502.326 | | Etotal =-10832.695 grad(E)=34.259 E(BOND)=2729.926 E(ANGL)=2451.858 | | E(DIHE)=1986.499 E(IMPR)=204.069 E(VDW )=704.238 E(ELEC)=-19001.312 | | E(HARM)=0.000 E(CDIH)=26.605 E(NCS )=0.000 E(NOE )=65.424 | | 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)=-1952.794 E(kin)=8746.606 temperature=501.252 | | Etotal =-10699.400 grad(E)=34.622 E(BOND)=2675.226 E(ANGL)=2458.908 | | E(DIHE)=1983.865 E(IMPR)=193.934 E(VDW )=696.488 E(ELEC)=-18817.038 | | E(HARM)=0.000 E(CDIH)=24.996 E(NCS )=0.000 E(NOE )=84.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.645 E(kin)=45.745 temperature=2.622 | | Etotal =90.170 grad(E)=0.254 E(BOND)=53.950 E(ANGL)=41.716 | | E(DIHE)=9.207 E(IMPR)=5.657 E(VDW )=16.591 E(ELEC)=56.123 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=7.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1099.160 E(kin)=8769.376 temperature=502.557 | | Etotal =-9868.536 grad(E)=35.451 E(BOND)=2773.323 E(ANGL)=2414.078 | | E(DIHE)=2117.002 E(IMPR)=187.466 E(VDW )=637.585 E(ELEC)=-18091.037 | | E(HARM)=0.000 E(CDIH)=23.595 E(NCS )=0.000 E(NOE )=69.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=689.641 E(kin)=75.317 temperature=4.316 | | Etotal =684.902 grad(E)=0.778 E(BOND)=116.418 E(ANGL)=76.239 | | E(DIHE)=193.585 E(IMPR)=13.875 E(VDW )=86.750 E(ELEC)=509.039 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=12.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2143.005 E(kin)=8724.545 temperature=499.988 | | Etotal =-10867.550 grad(E)=34.243 E(BOND)=2682.306 E(ANGL)=2453.532 | | E(DIHE)=1960.040 E(IMPR)=209.700 E(VDW )=672.549 E(ELEC)=-18943.530 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=77.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2114.937 E(kin)=8732.595 temperature=500.449 | | Etotal =-10847.532 grad(E)=34.411 E(BOND)=2654.785 E(ANGL)=2409.717 | | E(DIHE)=1993.211 E(IMPR)=203.335 E(VDW )=727.495 E(ELEC)=-18930.217 | | E(HARM)=0.000 E(CDIH)=24.793 E(NCS )=0.000 E(NOE )=69.350 | | 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)=23.014 E(kin)=51.867 temperature=2.972 | | Etotal =53.480 grad(E)=0.343 E(BOND)=43.540 E(ANGL)=40.375 | | E(DIHE)=16.577 E(IMPR)=8.224 E(VDW )=32.893 E(ELEC)=38.481 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=8.935 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1244.271 E(kin)=8764.122 temperature=502.256 | | Etotal =-10008.393 grad(E)=35.302 E(BOND)=2756.389 E(ANGL)=2413.455 | | E(DIHE)=2099.317 E(IMPR)=189.733 E(VDW )=650.429 E(ELEC)=-18210.920 | | E(HARM)=0.000 E(CDIH)=23.767 E(NCS )=0.000 E(NOE )=69.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=730.808 E(kin)=73.568 temperature=4.216 | | Etotal =721.003 grad(E)=0.817 E(BOND)=116.655 E(ANGL)=72.231 | | E(DIHE)=184.492 E(IMPR)=14.335 E(VDW )=87.149 E(ELEC)=555.469 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=12.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2254.052 E(kin)=8719.516 temperature=499.699 | | Etotal =-10973.568 grad(E)=34.136 E(BOND)=2612.947 E(ANGL)=2382.487 | | E(DIHE)=1966.782 E(IMPR)=193.967 E(VDW )=664.433 E(ELEC)=-18879.893 | | E(HARM)=0.000 E(CDIH)=23.035 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2215.400 E(kin)=8739.355 temperature=500.836 | | Etotal =-10954.755 grad(E)=34.355 E(BOND)=2640.981 E(ANGL)=2365.780 | | E(DIHE)=1952.081 E(IMPR)=198.023 E(VDW )=631.649 E(ELEC)=-18841.410 | | E(HARM)=0.000 E(CDIH)=23.540 E(NCS )=0.000 E(NOE )=74.601 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.826 E(kin)=63.975 temperature=3.666 | | Etotal =73.390 grad(E)=0.305 E(BOND)=40.006 E(ANGL)=64.846 | | E(DIHE)=21.294 E(IMPR)=9.265 E(VDW )=46.291 E(ELEC)=74.249 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=8.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1365.662 E(kin)=8761.026 temperature=502.078 | | Etotal =-10126.688 grad(E)=35.184 E(BOND)=2741.963 E(ANGL)=2407.496 | | E(DIHE)=2080.913 E(IMPR)=190.770 E(VDW )=648.082 E(ELEC)=-18289.731 | | E(HARM)=0.000 E(CDIH)=23.738 E(NCS )=0.000 E(NOE )=70.083 | | 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 400 steps ----------------------- | E(kin)+E(total)=755.526 E(kin)=72.900 temperature=4.178 | | Etotal =743.972 grad(E)=0.833 E(BOND)=116.465 E(ANGL)=73.071 | | E(DIHE)=179.473 E(IMPR)=14.073 E(VDW )=83.379 E(ELEC)=560.487 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=11.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2303.556 E(kin)=8641.601 temperature=495.234 | | Etotal =-10945.158 grad(E)=34.630 E(BOND)=2649.710 E(ANGL)=2494.456 | | E(DIHE)=1981.419 E(IMPR)=214.138 E(VDW )=572.062 E(ELEC)=-18939.469 | | E(HARM)=0.000 E(CDIH)=17.033 E(NCS )=0.000 E(NOE )=65.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.104 E(kin)=8730.037 temperature=500.302 | | Etotal =-10985.141 grad(E)=34.380 E(BOND)=2637.597 E(ANGL)=2421.138 | | E(DIHE)=1976.250 E(IMPR)=206.915 E(VDW )=557.345 E(ELEC)=-18880.349 | | E(HARM)=0.000 E(CDIH)=26.529 E(NCS )=0.000 E(NOE )=69.434 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.523 E(kin)=52.686 temperature=3.019 | | Etotal =72.906 grad(E)=0.271 E(BOND)=45.771 E(ANGL)=52.965 | | E(DIHE)=5.752 E(IMPR)=5.371 E(VDW )=49.407 E(ELEC)=29.324 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=7.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1464.489 E(kin)=8757.582 temperature=501.881 | | Etotal =-10222.072 grad(E)=35.094 E(BOND)=2730.367 E(ANGL)=2409.011 | | E(DIHE)=2069.284 E(IMPR)=192.564 E(VDW )=638.000 E(ELEC)=-18355.355 | | E(HARM)=0.000 E(CDIH)=24.048 E(NCS )=0.000 E(NOE )=70.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=765.399 E(kin)=71.604 temperature=4.104 | | Etotal =751.911 grad(E)=0.830 E(BOND)=115.610 E(ANGL)=71.247 | | E(DIHE)=172.386 E(IMPR)=14.318 E(VDW )=85.229 E(ELEC)=560.168 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=11.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2289.323 E(kin)=8670.083 temperature=496.866 | | Etotal =-10959.406 grad(E)=34.664 E(BOND)=2660.790 E(ANGL)=2474.173 | | E(DIHE)=1941.695 E(IMPR)=187.369 E(VDW )=567.590 E(ELEC)=-18879.061 | | E(HARM)=0.000 E(CDIH)=18.064 E(NCS )=0.000 E(NOE )=69.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.432 E(kin)=8724.269 temperature=499.972 | | Etotal =-11020.701 grad(E)=34.375 E(BOND)=2643.878 E(ANGL)=2417.036 | | E(DIHE)=1957.265 E(IMPR)=200.090 E(VDW )=617.505 E(ELEC)=-18944.727 | | E(HARM)=0.000 E(CDIH)=22.813 E(NCS )=0.000 E(NOE )=65.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.612 E(kin)=47.711 temperature=2.734 | | Etotal =52.090 grad(E)=0.281 E(BOND)=46.444 E(ANGL)=56.614 | | E(DIHE)=13.239 E(IMPR)=5.273 E(VDW )=48.770 E(ELEC)=48.795 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=6.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1547.683 E(kin)=8754.251 temperature=501.690 | | Etotal =-10301.934 grad(E)=35.022 E(BOND)=2721.718 E(ANGL)=2409.814 | | E(DIHE)=2058.082 E(IMPR)=193.316 E(VDW )=635.950 E(ELEC)=-18414.293 | | E(HARM)=0.000 E(CDIH)=23.925 E(NCS )=0.000 E(NOE )=69.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=767.860 E(kin)=70.299 temperature=4.029 | | Etotal =752.667 grad(E)=0.821 E(BOND)=113.657 E(ANGL)=69.963 | | E(DIHE)=167.010 E(IMPR)=13.870 E(VDW )=82.542 E(ELEC)=560.277 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=11.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2467.453 E(kin)=8739.202 temperature=500.828 | | Etotal =-11206.655 grad(E)=34.564 E(BOND)=2643.094 E(ANGL)=2318.737 | | E(DIHE)=1936.048 E(IMPR)=199.725 E(VDW )=610.998 E(ELEC)=-19007.208 | | E(HARM)=0.000 E(CDIH)=26.106 E(NCS )=0.000 E(NOE )=65.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.239 E(kin)=8749.082 temperature=501.394 | | Etotal =-11102.320 grad(E)=34.317 E(BOND)=2639.285 E(ANGL)=2371.796 | | E(DIHE)=1950.479 E(IMPR)=195.048 E(VDW )=632.781 E(ELEC)=-18985.054 | | E(HARM)=0.000 E(CDIH)=23.361 E(NCS )=0.000 E(NOE )=69.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.302 E(kin)=51.827 temperature=2.970 | | Etotal =87.895 grad(E)=0.359 E(BOND)=50.096 E(ANGL)=49.830 | | E(DIHE)=12.397 E(IMPR)=5.466 E(VDW )=26.695 E(ELEC)=55.527 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1620.916 E(kin)=8753.781 temperature=501.663 | | Etotal =-10374.697 grad(E)=34.958 E(BOND)=2714.224 E(ANGL)=2406.358 | | E(DIHE)=2048.300 E(IMPR)=193.474 E(VDW )=635.662 E(ELEC)=-18466.180 | | E(HARM)=0.000 E(CDIH)=23.873 E(NCS )=0.000 E(NOE )=69.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=768.101 E(kin)=68.841 temperature=3.945 | | Etotal =754.090 grad(E)=0.816 E(BOND)=111.952 E(ANGL)=69.246 | | E(DIHE)=162.257 E(IMPR)=13.336 E(VDW )=79.116 E(ELEC)=559.085 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=10.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2406.646 E(kin)=8763.718 temperature=502.232 | | Etotal =-11170.363 grad(E)=34.800 E(BOND)=2649.825 E(ANGL)=2378.447 | | E(DIHE)=1937.342 E(IMPR)=207.346 E(VDW )=534.357 E(ELEC)=-18966.196 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=73.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2417.338 E(kin)=8718.334 temperature=499.632 | | Etotal =-11135.672 grad(E)=34.361 E(BOND)=2635.997 E(ANGL)=2335.453 | | E(DIHE)=1939.723 E(IMPR)=203.495 E(VDW )=614.735 E(ELEC)=-18955.544 | | E(HARM)=0.000 E(CDIH)=22.395 E(NCS )=0.000 E(NOE )=68.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.764 E(kin)=54.590 temperature=3.128 | | Etotal =67.486 grad(E)=0.364 E(BOND)=48.213 E(ANGL)=52.048 | | E(DIHE)=9.189 E(IMPR)=5.045 E(VDW )=37.928 E(ELEC)=36.261 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1687.284 E(kin)=8750.827 temperature=501.494 | | Etotal =-10438.111 grad(E)=34.909 E(BOND)=2707.705 E(ANGL)=2400.449 | | E(DIHE)=2039.252 E(IMPR)=194.309 E(VDW )=633.918 E(ELEC)=-18506.960 | | E(HARM)=0.000 E(CDIH)=23.750 E(NCS )=0.000 E(NOE )=69.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=767.761 E(kin)=68.472 temperature=3.924 | | Etotal =752.250 grad(E)=0.806 E(BOND)=110.227 E(ANGL)=70.748 | | E(DIHE)=158.244 E(IMPR)=13.146 E(VDW )=76.754 E(ELEC)=552.205 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=10.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2260.026 E(kin)=8749.851 temperature=501.438 | | Etotal =-11009.877 grad(E)=34.743 E(BOND)=2668.005 E(ANGL)=2430.943 | | E(DIHE)=1925.270 E(IMPR)=209.379 E(VDW )=510.992 E(ELEC)=-18843.988 | | E(HARM)=0.000 E(CDIH)=20.401 E(NCS )=0.000 E(NOE )=69.122 | | 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)=-2391.010 E(kin)=8706.228 temperature=498.938 | | Etotal =-11097.238 grad(E)=34.425 E(BOND)=2627.729 E(ANGL)=2377.436 | | E(DIHE)=1937.184 E(IMPR)=207.859 E(VDW )=502.486 E(ELEC)=-18845.111 | | E(HARM)=0.000 E(CDIH)=22.408 E(NCS )=0.000 E(NOE )=72.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.674 E(kin)=64.408 temperature=3.691 | | Etotal =87.993 grad(E)=0.347 E(BOND)=49.081 E(ANGL)=52.141 | | E(DIHE)=9.141 E(IMPR)=4.177 E(VDW )=19.996 E(ELEC)=41.574 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1741.417 E(kin)=8747.397 temperature=501.297 | | Etotal =-10488.813 grad(E)=34.871 E(BOND)=2701.553 E(ANGL)=2398.679 | | E(DIHE)=2031.400 E(IMPR)=195.351 E(VDW )=623.808 E(ELEC)=-18532.972 | | E(HARM)=0.000 E(CDIH)=23.647 E(NCS )=0.000 E(NOE )=69.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=761.244 E(kin)=69.197 temperature=3.966 | | Etotal =744.174 grad(E)=0.790 E(BOND)=108.880 E(ANGL)=69.764 | | E(DIHE)=154.470 E(IMPR)=13.188 E(VDW )=81.825 E(ELEC)=538.263 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=10.241 | | 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 662620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2422.999 E(kin)=8729.643 temperature=500.280 | | Etotal =-11152.642 grad(E)=34.254 E(BOND)=2660.790 E(ANGL)=2330.436 | | E(DIHE)=1925.942 E(IMPR)=208.049 E(VDW )=604.509 E(ELEC)=-18992.992 | | E(HARM)=0.000 E(CDIH)=33.510 E(NCS )=0.000 E(NOE )=77.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.112 E(kin)=8742.537 temperature=501.019 | | Etotal =-11116.649 grad(E)=34.467 E(BOND)=2642.100 E(ANGL)=2388.228 | | E(DIHE)=1936.569 E(IMPR)=199.813 E(VDW )=580.969 E(ELEC)=-18963.338 | | E(HARM)=0.000 E(CDIH)=25.824 E(NCS )=0.000 E(NOE )=73.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.138 E(kin)=49.574 temperature=2.841 | | Etotal =61.675 grad(E)=0.308 E(BOND)=46.588 E(ANGL)=33.862 | | E(DIHE)=12.831 E(IMPR)=9.224 E(VDW )=38.917 E(ELEC)=58.420 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=5.662 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1786.609 E(kin)=8747.049 temperature=501.277 | | Etotal =-10533.659 grad(E)=34.842 E(BOND)=2697.306 E(ANGL)=2397.932 | | E(DIHE)=2024.627 E(IMPR)=195.670 E(VDW )=620.748 E(ELEC)=-18563.712 | | E(HARM)=0.000 E(CDIH)=23.802 E(NCS )=0.000 E(NOE )=69.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=751.552 E(kin)=67.995 temperature=3.897 | | Etotal =735.292 grad(E)=0.773 E(BOND)=106.760 E(ANGL)=67.886 | | E(DIHE)=150.880 E(IMPR)=12.996 E(VDW )=80.293 E(ELEC)=530.623 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2485.657 E(kin)=8838.219 temperature=506.502 | | Etotal =-11323.876 grad(E)=33.911 E(BOND)=2505.105 E(ANGL)=2334.812 | | E(DIHE)=1939.808 E(IMPR)=198.973 E(VDW )=528.382 E(ELEC)=-18940.434 | | E(HARM)=0.000 E(CDIH)=25.070 E(NCS )=0.000 E(NOE )=84.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2410.068 E(kin)=8734.815 temperature=500.576 | | Etotal =-11144.884 grad(E)=34.389 E(BOND)=2637.263 E(ANGL)=2362.113 | | E(DIHE)=1945.105 E(IMPR)=203.310 E(VDW )=579.444 E(ELEC)=-18971.673 | | E(HARM)=0.000 E(CDIH)=22.562 E(NCS )=0.000 E(NOE )=76.993 | | 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)=23.455 E(kin)=42.143 temperature=2.415 | | Etotal =55.871 grad(E)=0.244 E(BOND)=53.295 E(ANGL)=41.522 | | E(DIHE)=9.764 E(IMPR)=4.090 E(VDW )=35.815 E(ELEC)=29.943 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=5.822 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1828.173 E(kin)=8746.234 temperature=501.231 | | Etotal =-10574.407 grad(E)=34.812 E(BOND)=2693.303 E(ANGL)=2395.544 | | E(DIHE)=2019.325 E(IMPR)=196.179 E(VDW )=617.994 E(ELEC)=-18590.910 | | E(HARM)=0.000 E(CDIH)=23.720 E(NCS )=0.000 E(NOE )=70.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=742.561 E(kin)=66.654 temperature=3.820 | | Etotal =726.680 grad(E)=0.758 E(BOND)=105.126 E(ANGL)=67.052 | | E(DIHE)=147.129 E(IMPR)=12.743 E(VDW )=78.796 E(ELEC)=522.690 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=9.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2546.059 E(kin)=8719.939 temperature=499.724 | | Etotal =-11265.999 grad(E)=34.134 E(BOND)=2565.683 E(ANGL)=2406.602 | | E(DIHE)=1941.572 E(IMPR)=191.785 E(VDW )=496.455 E(ELEC)=-18965.611 | | E(HARM)=0.000 E(CDIH)=13.162 E(NCS )=0.000 E(NOE )=84.352 | | 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)=-2515.369 E(kin)=8730.518 temperature=500.330 | | Etotal =-11245.887 grad(E)=34.277 E(BOND)=2616.361 E(ANGL)=2362.079 | | E(DIHE)=1944.101 E(IMPR)=197.504 E(VDW )=516.171 E(ELEC)=-18978.502 | | E(HARM)=0.000 E(CDIH)=23.181 E(NCS )=0.000 E(NOE )=73.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.914 E(kin)=41.464 temperature=2.376 | | Etotal =42.346 grad(E)=0.195 E(BOND)=37.696 E(ANGL)=35.206 | | E(DIHE)=12.141 E(IMPR)=6.015 E(VDW )=42.124 E(ELEC)=39.720 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=9.450 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1871.123 E(kin)=8745.252 temperature=501.174 | | Etotal =-10616.375 grad(E)=34.779 E(BOND)=2688.495 E(ANGL)=2393.453 | | E(DIHE)=2014.624 E(IMPR)=196.262 E(VDW )=611.630 E(ELEC)=-18615.134 | | E(HARM)=0.000 E(CDIH)=23.686 E(NCS )=0.000 E(NOE )=70.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=737.986 E(kin)=65.475 temperature=3.752 | | Etotal =722.213 grad(E)=0.747 E(BOND)=103.906 E(ANGL)=66.016 | | E(DIHE)=143.648 E(IMPR)=12.434 E(VDW )=80.865 E(ELEC)=514.812 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=9.947 | | 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 678433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2584.255 E(kin)=8747.152 temperature=501.283 | | Etotal =-11331.408 grad(E)=34.087 E(BOND)=2606.372 E(ANGL)=2338.754 | | E(DIHE)=1896.583 E(IMPR)=203.914 E(VDW )=486.022 E(ELEC)=-18945.685 | | E(HARM)=0.000 E(CDIH)=17.510 E(NCS )=0.000 E(NOE )=65.122 | | 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)=-2513.534 E(kin)=8730.083 temperature=500.305 | | Etotal =-11243.616 grad(E)=34.233 E(BOND)=2618.861 E(ANGL)=2387.709 | | E(DIHE)=1924.920 E(IMPR)=208.327 E(VDW )=476.000 E(ELEC)=-18953.361 | | E(HARM)=0.000 E(CDIH)=22.545 E(NCS )=0.000 E(NOE )=71.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.185 E(kin)=43.400 temperature=2.487 | | Etotal =61.312 grad(E)=0.186 E(BOND)=38.070 E(ANGL)=46.743 | | E(DIHE)=14.764 E(IMPR)=7.500 E(VDW )=30.883 E(ELEC)=39.620 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=9.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1908.912 E(kin)=8744.359 temperature=501.123 | | Etotal =-10653.271 grad(E)=34.747 E(BOND)=2684.398 E(ANGL)=2393.115 | | E(DIHE)=2009.347 E(IMPR)=196.972 E(VDW )=603.652 E(ELEC)=-18635.030 | | E(HARM)=0.000 E(CDIH)=23.619 E(NCS )=0.000 E(NOE )=70.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=731.802 E(kin)=64.485 temperature=3.696 | | Etotal =716.179 grad(E)=0.737 E(BOND)=102.543 E(ANGL)=65.055 | | E(DIHE)=140.994 E(IMPR)=12.525 E(VDW )=85.024 E(ELEC)=505.833 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=9.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2498.354 E(kin)=8737.703 temperature=500.742 | | Etotal =-11236.057 grad(E)=34.247 E(BOND)=2630.063 E(ANGL)=2363.393 | | E(DIHE)=1911.123 E(IMPR)=199.455 E(VDW )=502.080 E(ELEC)=-18946.655 | | E(HARM)=0.000 E(CDIH)=26.513 E(NCS )=0.000 E(NOE )=77.971 | | 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)=-2542.972 E(kin)=8713.586 temperature=499.360 | | Etotal =-11256.558 grad(E)=34.262 E(BOND)=2619.209 E(ANGL)=2390.741 | | E(DIHE)=1902.478 E(IMPR)=207.032 E(VDW )=484.908 E(ELEC)=-18953.005 | | E(HARM)=0.000 E(CDIH)=21.722 E(NCS )=0.000 E(NOE )=70.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.741 E(kin)=48.572 temperature=2.784 | | Etotal =54.884 grad(E)=0.182 E(BOND)=38.396 E(ANGL)=27.985 | | E(DIHE)=4.163 E(IMPR)=5.680 E(VDW )=24.678 E(ELEC)=40.851 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=9.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1944.137 E(kin)=8742.650 temperature=501.025 | | Etotal =-10686.787 grad(E)=34.720 E(BOND)=2680.777 E(ANGL)=2392.983 | | E(DIHE)=2003.410 E(IMPR)=197.531 E(VDW )=597.055 E(ELEC)=-18652.695 | | E(HARM)=0.000 E(CDIH)=23.514 E(NCS )=0.000 E(NOE )=70.639 | | 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 900 steps ----------------------- | E(kin)+E(total)=725.909 E(kin)=64.095 temperature=3.673 | | Etotal =709.705 grad(E)=0.726 E(BOND)=101.172 E(ANGL)=63.567 | | E(DIHE)=139.195 E(IMPR)=12.460 E(VDW )=87.184 E(ELEC)=497.041 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2590.389 E(kin)=8659.703 temperature=496.272 | | Etotal =-11250.091 grad(E)=34.388 E(BOND)=2647.444 E(ANGL)=2326.993 | | E(DIHE)=1873.427 E(IMPR)=188.210 E(VDW )=477.772 E(ELEC)=-18860.755 | | E(HARM)=0.000 E(CDIH)=17.141 E(NCS )=0.000 E(NOE )=79.676 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2572.464 E(kin)=8734.829 temperature=500.577 | | Etotal =-11307.293 grad(E)=34.258 E(BOND)=2618.133 E(ANGL)=2342.048 | | E(DIHE)=1905.672 E(IMPR)=193.865 E(VDW )=455.370 E(ELEC)=-18916.650 | | E(HARM)=0.000 E(CDIH)=19.963 E(NCS )=0.000 E(NOE )=74.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.981 E(kin)=44.989 temperature=2.578 | | Etotal =39.436 grad(E)=0.127 E(BOND)=34.729 E(ANGL)=38.842 | | E(DIHE)=12.901 E(IMPR)=4.133 E(VDW )=32.255 E(ELEC)=35.287 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1977.207 E(kin)=8742.238 temperature=501.002 | | Etotal =-10719.445 grad(E)=34.695 E(BOND)=2677.480 E(ANGL)=2390.302 | | E(DIHE)=1998.266 E(IMPR)=197.338 E(VDW )=589.598 E(ELEC)=-18666.588 | | E(HARM)=0.000 E(CDIH)=23.327 E(NCS )=0.000 E(NOE )=70.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=720.370 E(kin)=63.257 temperature=3.625 | | Etotal =704.593 grad(E)=0.715 E(BOND)=99.781 E(ANGL)=63.537 | | E(DIHE)=137.261 E(IMPR)=12.192 E(VDW )=90.867 E(ELEC)=487.428 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=9.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2570.906 E(kin)=8796.442 temperature=504.108 | | Etotal =-11367.348 grad(E)=34.203 E(BOND)=2591.528 E(ANGL)=2321.365 | | E(DIHE)=1897.542 E(IMPR)=200.039 E(VDW )=443.491 E(ELEC)=-18930.326 | | E(HARM)=0.000 E(CDIH)=35.502 E(NCS )=0.000 E(NOE )=73.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.959 E(kin)=8725.407 temperature=500.037 | | Etotal =-11273.366 grad(E)=34.268 E(BOND)=2621.046 E(ANGL)=2368.655 | | E(DIHE)=1890.412 E(IMPR)=194.894 E(VDW )=429.316 E(ELEC)=-18884.415 | | E(HARM)=0.000 E(CDIH)=25.376 E(NCS )=0.000 E(NOE )=81.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.118 E(kin)=45.167 temperature=2.588 | | Etotal =49.000 grad(E)=0.269 E(BOND)=39.640 E(ANGL)=36.528 | | E(DIHE)=11.442 E(IMPR)=5.170 E(VDW )=23.522 E(ELEC)=40.084 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=10.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2005.745 E(kin)=8741.397 temperature=500.953 | | Etotal =-10747.141 grad(E)=34.674 E(BOND)=2674.658 E(ANGL)=2389.220 | | E(DIHE)=1992.873 E(IMPR)=197.215 E(VDW )=581.584 E(ELEC)=-18677.479 | | E(HARM)=0.000 E(CDIH)=23.429 E(NCS )=0.000 E(NOE )=71.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=713.081 E(kin)=62.585 temperature=3.587 | | Etotal =697.369 grad(E)=0.706 E(BOND)=98.429 E(ANGL)=62.642 | | E(DIHE)=135.859 E(IMPR)=11.952 E(VDW )=95.351 E(ELEC)=477.537 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=10.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2744.435 E(kin)=8621.595 temperature=494.088 | | Etotal =-11366.029 grad(E)=34.749 E(BOND)=2642.990 E(ANGL)=2343.178 | | E(DIHE)=1921.068 E(IMPR)=199.369 E(VDW )=389.190 E(ELEC)=-18942.069 | | E(HARM)=0.000 E(CDIH)=16.045 E(NCS )=0.000 E(NOE )=64.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.922 E(kin)=8743.749 temperature=501.088 | | Etotal =-11388.671 grad(E)=34.232 E(BOND)=2611.064 E(ANGL)=2341.712 | | E(DIHE)=1912.120 E(IMPR)=197.454 E(VDW )=389.395 E(ELEC)=-18933.802 | | E(HARM)=0.000 E(CDIH)=26.840 E(NCS )=0.000 E(NOE )=66.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.988 E(kin)=45.743 temperature=2.621 | | Etotal =80.077 grad(E)=0.244 E(BOND)=40.801 E(ANGL)=38.895 | | E(DIHE)=7.978 E(IMPR)=3.945 E(VDW )=63.752 E(ELEC)=40.016 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=9.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2036.182 E(kin)=8741.509 temperature=500.960 | | Etotal =-10777.690 grad(E)=34.653 E(BOND)=2671.630 E(ANGL)=2386.958 | | E(DIHE)=1989.028 E(IMPR)=197.227 E(VDW )=572.432 E(ELEC)=-18689.685 | | E(HARM)=0.000 E(CDIH)=23.592 E(NCS )=0.000 E(NOE )=71.129 | | 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 1050 steps ----------------------- | E(kin)+E(total)=709.221 E(kin)=61.889 temperature=3.547 | | Etotal =694.360 grad(E)=0.697 E(BOND)=97.414 E(ANGL)=62.542 | | E(DIHE)=133.706 E(IMPR)=11.695 E(VDW )=102.604 E(ELEC)=469.295 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=10.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2486.392 E(kin)=8744.981 temperature=501.159 | | Etotal =-11231.373 grad(E)=34.422 E(BOND)=2619.324 E(ANGL)=2434.769 | | E(DIHE)=1888.655 E(IMPR)=193.372 E(VDW )=427.144 E(ELEC)=-18888.795 | | E(HARM)=0.000 E(CDIH)=19.213 E(NCS )=0.000 E(NOE )=74.946 | | 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)=-2616.606 E(kin)=8694.496 temperature=498.266 | | Etotal =-11311.102 grad(E)=34.280 E(BOND)=2620.780 E(ANGL)=2398.414 | | E(DIHE)=1900.876 E(IMPR)=201.486 E(VDW )=474.988 E(ELEC)=-19007.342 | | E(HARM)=0.000 E(CDIH)=24.756 E(NCS )=0.000 E(NOE )=74.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.790 E(kin)=41.537 temperature=2.380 | | Etotal =91.663 grad(E)=0.231 E(BOND)=41.601 E(ANGL)=52.418 | | E(DIHE)=11.276 E(IMPR)=8.035 E(VDW )=25.957 E(ELEC)=74.608 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2062.565 E(kin)=8739.372 temperature=500.837 | | Etotal =-10801.936 grad(E)=34.636 E(BOND)=2669.318 E(ANGL)=2387.478 | | E(DIHE)=1985.021 E(IMPR)=197.420 E(VDW )=568.003 E(ELEC)=-18704.124 | | E(HARM)=0.000 E(CDIH)=23.644 E(NCS )=0.000 E(NOE )=71.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=703.610 E(kin)=61.891 temperature=3.547 | | Etotal =687.711 grad(E)=0.687 E(BOND)=96.172 E(ANGL)=62.164 | | E(DIHE)=131.938 E(IMPR)=11.588 E(VDW )=102.429 E(ELEC)=463.528 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=10.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2593.910 E(kin)=8745.996 temperature=501.217 | | Etotal =-11339.905 grad(E)=34.083 E(BOND)=2588.780 E(ANGL)=2330.909 | | E(DIHE)=1899.860 E(IMPR)=208.983 E(VDW )=442.356 E(ELEC)=-18917.559 | | E(HARM)=0.000 E(CDIH)=29.124 E(NCS )=0.000 E(NOE )=77.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.267 E(kin)=8737.256 temperature=500.716 | | Etotal =-11318.524 grad(E)=34.348 E(BOND)=2625.727 E(ANGL)=2372.112 | | E(DIHE)=1904.115 E(IMPR)=198.545 E(VDW )=450.338 E(ELEC)=-18962.188 | | E(HARM)=0.000 E(CDIH)=24.252 E(NCS )=0.000 E(NOE )=68.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.021 E(kin)=43.643 temperature=2.501 | | Etotal =41.703 grad(E)=0.244 E(BOND)=42.676 E(ANGL)=51.693 | | E(DIHE)=16.313 E(IMPR)=8.095 E(VDW )=16.789 E(ELEC)=47.371 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=5.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2085.117 E(kin)=8739.280 temperature=500.832 | | Etotal =-10824.397 grad(E)=34.624 E(BOND)=2667.423 E(ANGL)=2386.810 | | E(DIHE)=1981.503 E(IMPR)=197.469 E(VDW )=562.887 E(ELEC)=-18715.344 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=71.183 | | 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 1150 steps ----------------------- | E(kin)+E(total)=696.263 E(kin)=61.212 temperature=3.508 | | Etotal =680.851 grad(E)=0.677 E(BOND)=94.895 E(ANGL)=61.825 | | E(DIHE)=130.133 E(IMPR)=11.461 E(VDW )=103.071 E(ELEC)=456.491 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=9.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2579.092 E(kin)=8679.242 temperature=497.391 | | Etotal =-11258.334 grad(E)=34.464 E(BOND)=2639.834 E(ANGL)=2429.641 | | E(DIHE)=1869.249 E(IMPR)=196.522 E(VDW )=358.848 E(ELEC)=-18841.421 | | E(HARM)=0.000 E(CDIH)=28.665 E(NCS )=0.000 E(NOE )=60.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2573.223 E(kin)=8722.508 temperature=499.871 | | Etotal =-11295.731 grad(E)=34.331 E(BOND)=2620.333 E(ANGL)=2386.653 | | E(DIHE)=1874.956 E(IMPR)=204.927 E(VDW )=427.118 E(ELEC)=-18900.819 | | E(HARM)=0.000 E(CDIH)=25.349 E(NCS )=0.000 E(NOE )=65.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.920 E(kin)=37.169 temperature=2.130 | | Etotal =41.161 grad(E)=0.195 E(BOND)=44.300 E(ANGL)=30.356 | | E(DIHE)=18.075 E(IMPR)=6.711 E(VDW )=27.379 E(ELEC)=47.113 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=4.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2105.455 E(kin)=8738.581 temperature=500.792 | | Etotal =-10844.036 grad(E)=34.611 E(BOND)=2665.461 E(ANGL)=2386.804 | | E(DIHE)=1977.064 E(IMPR)=197.780 E(VDW )=557.230 E(ELEC)=-18723.072 | | E(HARM)=0.000 E(CDIH)=23.741 E(NCS )=0.000 E(NOE )=70.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=688.562 E(kin)=60.494 temperature=3.467 | | Etotal =673.190 grad(E)=0.666 E(BOND)=93.810 E(ANGL)=60.840 | | E(DIHE)=129.213 E(IMPR)=11.401 E(VDW )=104.634 E(ELEC)=448.517 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=9.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2559.113 E(kin)=8790.439 temperature=503.764 | | Etotal =-11349.553 grad(E)=34.381 E(BOND)=2579.295 E(ANGL)=2350.755 | | E(DIHE)=1880.829 E(IMPR)=188.093 E(VDW )=352.721 E(ELEC)=-18805.472 | | E(HARM)=0.000 E(CDIH)=24.413 E(NCS )=0.000 E(NOE )=79.813 | | 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)=-2536.913 E(kin)=8725.449 temperature=500.039 | | Etotal =-11262.361 grad(E)=34.359 E(BOND)=2625.312 E(ANGL)=2385.821 | | E(DIHE)=1879.326 E(IMPR)=196.263 E(VDW )=358.867 E(ELEC)=-18806.730 | | E(HARM)=0.000 E(CDIH)=22.436 E(NCS )=0.000 E(NOE )=76.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.655 E(kin)=41.175 temperature=2.360 | | Etotal =46.651 grad(E)=0.182 E(BOND)=35.411 E(ANGL)=31.629 | | E(DIHE)=12.632 E(IMPR)=6.599 E(VDW )=19.724 E(ELEC)=31.203 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=8.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2122.713 E(kin)=8738.056 temperature=500.762 | | Etotal =-10860.769 grad(E)=34.601 E(BOND)=2663.855 E(ANGL)=2386.764 | | E(DIHE)=1973.154 E(IMPR)=197.719 E(VDW )=549.295 E(ELEC)=-18726.418 | | E(HARM)=0.000 E(CDIH)=23.689 E(NCS )=0.000 E(NOE )=71.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=679.949 E(kin)=59.897 temperature=3.433 | | Etotal =664.729 grad(E)=0.656 E(BOND)=92.522 E(ANGL)=59.945 | | E(DIHE)=128.068 E(IMPR)=11.252 E(VDW )=109.712 E(ELEC)=439.805 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=9.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2578.351 E(kin)=8664.830 temperature=496.565 | | Etotal =-11243.181 grad(E)=34.616 E(BOND)=2679.450 E(ANGL)=2390.874 | | E(DIHE)=1903.406 E(IMPR)=183.457 E(VDW )=315.246 E(ELEC)=-18798.535 | | E(HARM)=0.000 E(CDIH)=21.499 E(NCS )=0.000 E(NOE )=61.422 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2614.789 E(kin)=8724.219 temperature=499.969 | | Etotal =-11339.008 grad(E)=34.297 E(BOND)=2612.810 E(ANGL)=2364.144 | | E(DIHE)=1885.674 E(IMPR)=184.368 E(VDW )=364.382 E(ELEC)=-18845.128 | | E(HARM)=0.000 E(CDIH)=22.582 E(NCS )=0.000 E(NOE )=72.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.046 E(kin)=41.923 temperature=2.403 | | Etotal =45.632 grad(E)=0.175 E(BOND)=34.348 E(ANGL)=29.659 | | E(DIHE)=12.423 E(IMPR)=4.419 E(VDW )=24.224 E(ELEC)=41.743 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=7.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2141.639 E(kin)=8737.523 temperature=500.731 | | Etotal =-10879.162 grad(E)=34.590 E(BOND)=2661.892 E(ANGL)=2385.894 | | E(DIHE)=1969.790 E(IMPR)=197.206 E(VDW )=542.183 E(ELEC)=-18730.984 | | E(HARM)=0.000 E(CDIH)=23.646 E(NCS )=0.000 E(NOE )=71.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=673.443 E(kin)=59.366 temperature=3.402 | | Etotal =658.337 grad(E)=0.646 E(BOND)=91.503 E(ANGL)=59.228 | | E(DIHE)=126.726 E(IMPR)=11.361 E(VDW )=113.406 E(ELEC)=431.946 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=9.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2535.942 E(kin)=8734.242 temperature=500.543 | | Etotal =-11270.183 grad(E)=34.194 E(BOND)=2587.859 E(ANGL)=2368.068 | | E(DIHE)=1878.623 E(IMPR)=206.210 E(VDW )=358.234 E(ELEC)=-18780.064 | | E(HARM)=0.000 E(CDIH)=32.660 E(NCS )=0.000 E(NOE )=78.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.328 E(kin)=8720.129 temperature=499.734 | | Etotal =-11212.457 grad(E)=34.450 E(BOND)=2616.120 E(ANGL)=2387.068 | | E(DIHE)=1887.961 E(IMPR)=203.037 E(VDW )=307.340 E(ELEC)=-18711.814 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=76.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.276 E(kin)=50.956 temperature=2.920 | | Etotal =62.565 grad(E)=0.222 E(BOND)=37.446 E(ANGL)=26.632 | | E(DIHE)=9.926 E(IMPR)=12.121 E(VDW )=28.579 E(ELEC)=50.011 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2154.628 E(kin)=8736.879 temperature=500.694 | | Etotal =-10891.507 grad(E)=34.584 E(BOND)=2660.197 E(ANGL)=2385.938 | | E(DIHE)=1966.759 E(IMPR)=197.422 E(VDW )=533.485 E(ELEC)=-18730.274 | | E(HARM)=0.000 E(CDIH)=23.563 E(NCS )=0.000 E(NOE )=71.404 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=664.229 E(kin)=59.167 temperature=3.391 | | Etotal =649.201 grad(E)=0.636 E(BOND)=90.495 E(ANGL)=58.347 | | E(DIHE)=125.328 E(IMPR)=11.443 E(VDW )=119.925 E(ELEC)=423.996 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=9.666 | | 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 678705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2523.301 E(kin)=8688.831 temperature=497.941 | | Etotal =-11212.133 grad(E)=34.687 E(BOND)=2660.160 E(ANGL)=2341.236 | | E(DIHE)=1900.709 E(IMPR)=192.535 E(VDW )=491.429 E(ELEC)=-18887.188 | | E(HARM)=0.000 E(CDIH)=22.637 E(NCS )=0.000 E(NOE )=66.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.085 E(kin)=8722.821 temperature=499.889 | | Etotal =-11232.906 grad(E)=34.448 E(BOND)=2622.964 E(ANGL)=2369.226 | | E(DIHE)=1876.421 E(IMPR)=199.474 E(VDW )=435.488 E(ELEC)=-18831.313 | | E(HARM)=0.000 E(CDIH)=21.692 E(NCS )=0.000 E(NOE )=73.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.304 E(kin)=35.161 temperature=2.015 | | Etotal =34.827 grad(E)=0.146 E(BOND)=30.042 E(ANGL)=26.278 | | E(DIHE)=12.921 E(IMPR)=7.082 E(VDW )=38.289 E(ELEC)=42.979 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=8.283 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2167.323 E(kin)=8736.377 temperature=500.666 | | Etotal =-10903.700 grad(E)=34.579 E(BOND)=2658.867 E(ANGL)=2385.341 | | E(DIHE)=1963.533 E(IMPR)=197.495 E(VDW )=529.986 E(ELEC)=-18733.883 | | E(HARM)=0.000 E(CDIH)=23.496 E(NCS )=0.000 E(NOE )=71.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=655.594 E(kin)=58.538 temperature=3.355 | | Etotal =640.677 grad(E)=0.626 E(BOND)=89.313 E(ANGL)=57.594 | | E(DIHE)=124.230 E(IMPR)=11.323 E(VDW )=119.379 E(ELEC)=416.857 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=9.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2358.653 E(kin)=8693.307 temperature=498.197 | | Etotal =-11051.960 grad(E)=34.856 E(BOND)=2637.531 E(ANGL)=2403.213 | | E(DIHE)=1903.318 E(IMPR)=195.590 E(VDW )=354.055 E(ELEC)=-18637.700 | | E(HARM)=0.000 E(CDIH)=25.661 E(NCS )=0.000 E(NOE )=66.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.361 E(kin)=8705.758 temperature=498.911 | | Etotal =-11173.119 grad(E)=34.593 E(BOND)=2628.332 E(ANGL)=2368.927 | | E(DIHE)=1893.357 E(IMPR)=206.103 E(VDW )=440.022 E(ELEC)=-18798.890 | | E(HARM)=0.000 E(CDIH)=21.728 E(NCS )=0.000 E(NOE )=67.301 | | 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)=41.963 E(kin)=53.544 temperature=3.069 | | Etotal =70.806 grad(E)=0.190 E(BOND)=28.746 E(ANGL)=43.864 | | E(DIHE)=8.692 E(IMPR)=9.844 E(VDW )=38.444 E(ELEC)=57.856 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=4.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2177.669 E(kin)=8735.321 temperature=500.605 | | Etotal =-10912.990 grad(E)=34.580 E(BOND)=2657.814 E(ANGL)=2384.775 | | E(DIHE)=1961.113 E(IMPR)=197.792 E(VDW )=526.883 E(ELEC)=-18736.124 | | E(HARM)=0.000 E(CDIH)=23.435 E(NCS )=0.000 E(NOE )=71.323 | | 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 1450 steps ----------------------- | E(kin)+E(total)=646.560 E(kin)=58.640 temperature=3.361 | | Etotal =631.588 grad(E)=0.616 E(BOND)=88.098 E(ANGL)=57.254 | | E(DIHE)=122.750 E(IMPR)=11.384 E(VDW )=118.661 E(ELEC)=409.919 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2274.741 E(kin)=8680.891 temperature=497.486 | | Etotal =-10955.632 grad(E)=34.903 E(BOND)=2639.671 E(ANGL)=2424.987 | | E(DIHE)=1851.981 E(IMPR)=191.836 E(VDW )=388.103 E(ELEC)=-18555.383 | | E(HARM)=0.000 E(CDIH)=14.885 E(NCS )=0.000 E(NOE )=88.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.818 E(kin)=8714.159 temperature=499.392 | | Etotal =-11044.977 grad(E)=34.616 E(BOND)=2627.946 E(ANGL)=2390.841 | | E(DIHE)=1874.535 E(IMPR)=199.632 E(VDW )=306.066 E(ELEC)=-18543.418 | | E(HARM)=0.000 E(CDIH)=22.426 E(NCS )=0.000 E(NOE )=76.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.130 E(kin)=45.899 temperature=2.630 | | Etotal =54.084 grad(E)=0.308 E(BOND)=28.839 E(ANGL)=43.524 | | E(DIHE)=19.288 E(IMPR)=5.209 E(VDW )=32.892 E(ELEC)=44.349 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=6.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2182.774 E(kin)=8734.616 temperature=500.565 | | Etotal =-10917.389 grad(E)=34.581 E(BOND)=2656.818 E(ANGL)=2384.977 | | E(DIHE)=1958.227 E(IMPR)=197.853 E(VDW )=519.523 E(ELEC)=-18729.701 | | E(HARM)=0.000 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=71.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=636.302 E(kin)=58.384 temperature=3.346 | | Etotal =621.502 grad(E)=0.608 E(BOND)=86.943 E(ANGL)=56.860 | | E(DIHE)=121.734 E(IMPR)=11.238 E(VDW )=123.362 E(ELEC)=404.592 | | E(HARM)=0.000 E(CDIH)=5.915 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 | ------------------------------------------------------------------------------- NBONDS: found 675080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2409.096 E(kin)=8656.250 temperature=496.074 | | Etotal =-11065.346 grad(E)=34.699 E(BOND)=2642.763 E(ANGL)=2377.969 | | E(DIHE)=1871.994 E(IMPR)=200.905 E(VDW )=272.429 E(ELEC)=-18534.855 | | E(HARM)=0.000 E(CDIH)=32.691 E(NCS )=0.000 E(NOE )=70.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.362 E(kin)=8741.046 temperature=500.933 | | Etotal =-11134.408 grad(E)=34.559 E(BOND)=2624.283 E(ANGL)=2387.202 | | E(DIHE)=1858.802 E(IMPR)=196.899 E(VDW )=335.679 E(ELEC)=-18630.404 | | E(HARM)=0.000 E(CDIH)=26.350 E(NCS )=0.000 E(NOE )=66.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.881 E(kin)=61.719 temperature=3.537 | | Etotal =86.544 grad(E)=0.325 E(BOND)=41.791 E(ANGL)=41.355 | | E(DIHE)=11.146 E(IMPR)=5.955 E(VDW )=42.262 E(ELEC)=41.656 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=11.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2189.567 E(kin)=8734.823 temperature=500.577 | | Etotal =-10924.390 grad(E)=34.580 E(BOND)=2655.769 E(ANGL)=2385.049 | | E(DIHE)=1955.020 E(IMPR)=197.823 E(VDW )=513.592 E(ELEC)=-18726.498 | | E(HARM)=0.000 E(CDIH)=23.496 E(NCS )=0.000 E(NOE )=71.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=627.220 E(kin)=58.505 temperature=3.353 | | Etotal =612.794 grad(E)=0.601 E(BOND)=86.050 E(ANGL)=56.428 | | E(DIHE)=121.053 E(IMPR)=11.108 E(VDW )=125.857 E(ELEC)=398.470 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=9.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2411.196 E(kin)=8793.864 temperature=503.960 | | Etotal =-11205.059 grad(E)=34.134 E(BOND)=2650.780 E(ANGL)=2344.379 | | E(DIHE)=1875.557 E(IMPR)=185.524 E(VDW )=323.545 E(ELEC)=-18679.429 | | E(HARM)=0.000 E(CDIH)=27.046 E(NCS )=0.000 E(NOE )=67.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2398.599 E(kin)=8726.927 temperature=500.124 | | Etotal =-11125.525 grad(E)=34.566 E(BOND)=2623.468 E(ANGL)=2407.181 | | E(DIHE)=1872.794 E(IMPR)=197.202 E(VDW )=323.492 E(ELEC)=-18648.606 | | E(HARM)=0.000 E(CDIH)=23.146 E(NCS )=0.000 E(NOE )=75.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.556 E(kin)=65.769 temperature=3.769 | | Etotal =82.535 grad(E)=0.336 E(BOND)=36.355 E(ANGL)=38.895 | | E(DIHE)=5.191 E(IMPR)=8.298 E(VDW )=32.482 E(ELEC)=85.522 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2196.099 E(kin)=8734.576 temperature=500.562 | | Etotal =-10930.676 grad(E)=34.580 E(BOND)=2654.759 E(ANGL)=2385.741 | | E(DIHE)=1952.450 E(IMPR)=197.803 E(VDW )=507.652 E(ELEC)=-18724.064 | | E(HARM)=0.000 E(CDIH)=23.486 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=618.490 E(kin)=58.762 temperature=3.368 | | Etotal =604.334 grad(E)=0.595 E(BOND)=85.124 E(ANGL)=56.096 | | E(DIHE)=120.006 E(IMPR)=11.032 E(VDW )=128.343 E(ELEC)=392.719 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=9.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2329.497 E(kin)=8782.392 temperature=503.303 | | Etotal =-11111.889 grad(E)=34.113 E(BOND)=2649.802 E(ANGL)=2301.060 | | E(DIHE)=1889.055 E(IMPR)=186.923 E(VDW )=309.673 E(ELEC)=-18539.684 | | E(HARM)=0.000 E(CDIH)=12.604 E(NCS )=0.000 E(NOE )=78.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.421 E(kin)=8714.379 temperature=499.405 | | Etotal =-11085.800 grad(E)=34.522 E(BOND)=2619.137 E(ANGL)=2380.632 | | E(DIHE)=1883.291 E(IMPR)=185.612 E(VDW )=355.067 E(ELEC)=-18599.367 | | E(HARM)=0.000 E(CDIH)=20.839 E(NCS )=0.000 E(NOE )=68.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.281 E(kin)=53.538 temperature=3.068 | | Etotal =60.100 grad(E)=0.275 E(BOND)=41.237 E(ANGL)=38.967 | | E(DIHE)=8.651 E(IMPR)=5.363 E(VDW )=26.399 E(ELEC)=29.797 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=12.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2201.412 E(kin)=8733.964 temperature=500.527 | | Etotal =-10935.376 grad(E)=34.578 E(BOND)=2653.680 E(ANGL)=2385.586 | | E(DIHE)=1950.354 E(IMPR)=197.434 E(VDW )=503.028 E(ELEC)=-18720.285 | | E(HARM)=0.000 E(CDIH)=23.405 E(NCS )=0.000 E(NOE )=71.422 | | 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 1650 steps ----------------------- | E(kin)+E(total)=609.819 E(kin)=58.712 temperature=3.365 | | Etotal =595.793 grad(E)=0.588 E(BOND)=84.353 E(ANGL)=55.661 | | E(DIHE)=118.776 E(IMPR)=11.102 E(VDW )=129.144 E(ELEC)=387.348 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=9.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2325.872 E(kin)=8735.277 temperature=500.603 | | Etotal =-11061.149 grad(E)=34.467 E(BOND)=2558.909 E(ANGL)=2415.512 | | E(DIHE)=1861.306 E(IMPR)=200.775 E(VDW )=385.217 E(ELEC)=-18561.549 | | E(HARM)=0.000 E(CDIH)=20.993 E(NCS )=0.000 E(NOE )=57.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2300.453 E(kin)=8724.115 temperature=499.963 | | Etotal =-11024.568 grad(E)=34.632 E(BOND)=2628.624 E(ANGL)=2402.093 | | E(DIHE)=1872.264 E(IMPR)=192.269 E(VDW )=404.943 E(ELEC)=-18616.473 | | E(HARM)=0.000 E(CDIH)=20.716 E(NCS )=0.000 E(NOE )=70.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.291 E(kin)=43.937 temperature=2.518 | | Etotal =45.621 grad(E)=0.244 E(BOND)=39.812 E(ANGL)=37.188 | | E(DIHE)=10.648 E(IMPR)=4.722 E(VDW )=35.488 E(ELEC)=67.830 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=15.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2204.325 E(kin)=8733.675 temperature=500.511 | | Etotal =-10938.000 grad(E)=34.580 E(BOND)=2652.943 E(ANGL)=2386.071 | | E(DIHE)=1948.057 E(IMPR)=197.282 E(VDW )=500.143 E(ELEC)=-18717.232 | | E(HARM)=0.000 E(CDIH)=23.326 E(NCS )=0.000 E(NOE )=71.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=601.028 E(kin)=58.355 temperature=3.344 | | Etotal =587.211 grad(E)=0.581 E(BOND)=83.490 E(ANGL)=55.276 | | E(DIHE)=117.772 E(IMPR)=11.002 E(VDW )=128.450 E(ELEC)=382.189 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=9.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2388.260 E(kin)=8721.226 temperature=499.797 | | Etotal =-11109.486 grad(E)=34.507 E(BOND)=2532.088 E(ANGL)=2375.803 | | E(DIHE)=1869.848 E(IMPR)=192.795 E(VDW )=304.211 E(ELEC)=-18486.630 | | E(HARM)=0.000 E(CDIH)=29.223 E(NCS )=0.000 E(NOE )=73.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2375.972 E(kin)=8732.096 temperature=500.420 | | Etotal =-11108.068 grad(E)=34.550 E(BOND)=2614.527 E(ANGL)=2375.065 | | E(DIHE)=1865.102 E(IMPR)=194.255 E(VDW )=401.816 E(ELEC)=-18654.659 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=75.039 | | 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)=21.974 E(kin)=38.382 temperature=2.200 | | Etotal =37.099 grad(E)=0.176 E(BOND)=44.289 E(ANGL)=54.219 | | E(DIHE)=8.896 E(IMPR)=2.270 E(VDW )=45.644 E(ELEC)=76.237 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=13.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2209.229 E(kin)=8733.630 temperature=500.508 | | Etotal =-10942.859 grad(E)=34.579 E(BOND)=2651.845 E(ANGL)=2385.757 | | E(DIHE)=1945.687 E(IMPR)=197.195 E(VDW )=497.334 E(ELEC)=-18715.444 | | E(HARM)=0.000 E(CDIH)=23.254 E(NCS )=0.000 E(NOE )=71.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=593.081 E(kin)=57.881 temperature=3.317 | | Etotal =579.489 grad(E)=0.573 E(BOND)=82.876 E(ANGL)=55.277 | | E(DIHE)=116.907 E(IMPR)=10.862 E(VDW )=127.890 E(ELEC)=377.055 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=10.051 | | 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 671144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2408.844 E(kin)=8677.143 temperature=497.271 | | Etotal =-11085.987 grad(E)=34.562 E(BOND)=2625.133 E(ANGL)=2315.382 | | E(DIHE)=1852.997 E(IMPR)=177.943 E(VDW )=305.979 E(ELEC)=-18454.385 | | E(HARM)=0.000 E(CDIH)=17.955 E(NCS )=0.000 E(NOE )=73.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.709 E(kin)=8726.838 temperature=500.119 | | Etotal =-11167.547 grad(E)=34.522 E(BOND)=2608.878 E(ANGL)=2353.643 | | E(DIHE)=1850.621 E(IMPR)=190.923 E(VDW )=197.157 E(ELEC)=-18462.388 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=72.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.387 E(kin)=82.564 temperature=4.732 | | Etotal =109.635 grad(E)=0.205 E(BOND)=52.252 E(ANGL)=46.363 | | E(DIHE)=9.140 E(IMPR)=8.972 E(VDW )=58.204 E(ELEC)=35.781 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=6.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2215.659 E(kin)=8733.441 temperature=500.497 | | Etotal =-10949.100 grad(E)=34.577 E(BOND)=2650.652 E(ANGL)=2384.865 | | E(DIHE)=1943.047 E(IMPR)=197.021 E(VDW )=488.996 E(ELEC)=-18708.414 | | E(HARM)=0.000 E(CDIH)=23.185 E(NCS )=0.000 E(NOE )=71.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=586.190 E(kin)=58.717 temperature=3.365 | | Etotal =572.867 grad(E)=0.566 E(BOND)=82.483 E(ANGL)=55.301 | | E(DIHE)=116.336 E(IMPR)=10.863 E(VDW )=135.753 E(ELEC)=374.147 | | E(HARM)=0.000 E(CDIH)=5.901 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 671157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2319.283 E(kin)=8727.222 temperature=500.141 | | Etotal =-11046.505 grad(E)=34.419 E(BOND)=2594.941 E(ANGL)=2385.509 | | E(DIHE)=1873.282 E(IMPR)=207.417 E(VDW )=367.846 E(ELEC)=-18565.664 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=71.285 | | 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)=-2344.338 E(kin)=8714.597 temperature=499.417 | | Etotal =-11058.935 grad(E)=34.495 E(BOND)=2621.563 E(ANGL)=2367.187 | | E(DIHE)=1869.676 E(IMPR)=190.804 E(VDW )=355.237 E(ELEC)=-18543.841 | | E(HARM)=0.000 E(CDIH)=21.107 E(NCS )=0.000 E(NOE )=59.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.964 E(kin)=42.257 temperature=2.422 | | Etotal =46.057 grad(E)=0.198 E(BOND)=41.078 E(ANGL)=36.267 | | E(DIHE)=10.995 E(IMPR)=7.465 E(VDW )=22.431 E(ELEC)=54.697 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=6.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2219.137 E(kin)=8732.932 temperature=500.468 | | Etotal =-10952.068 grad(E)=34.575 E(BOND)=2649.866 E(ANGL)=2384.387 | | E(DIHE)=1941.064 E(IMPR)=196.853 E(VDW )=485.380 E(ELEC)=-18703.967 | | E(HARM)=0.000 E(CDIH)=23.129 E(NCS )=0.000 E(NOE )=71.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=578.612 E(kin)=58.414 temperature=3.348 | | Etotal =565.404 grad(E)=0.560 E(BOND)=81.776 E(ANGL)=54.948 | | E(DIHE)=115.382 E(IMPR)=10.832 E(VDW )=135.702 E(ELEC)=370.129 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=10.104 | | 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 670671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2345.832 E(kin)=8795.471 temperature=504.052 | | Etotal =-11141.303 grad(E)=34.416 E(BOND)=2564.728 E(ANGL)=2353.829 | | E(DIHE)=1889.899 E(IMPR)=200.901 E(VDW )=308.668 E(ELEC)=-18546.210 | | E(HARM)=0.000 E(CDIH)=25.464 E(NCS )=0.000 E(NOE )=61.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2340.945 E(kin)=8730.493 temperature=500.328 | | Etotal =-11071.438 grad(E)=34.512 E(BOND)=2622.298 E(ANGL)=2375.340 | | E(DIHE)=1866.614 E(IMPR)=197.099 E(VDW )=351.510 E(ELEC)=-18584.095 | | E(HARM)=0.000 E(CDIH)=24.807 E(NCS )=0.000 E(NOE )=74.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.356 E(kin)=44.985 temperature=2.578 | | Etotal =45.554 grad(E)=0.228 E(BOND)=37.102 E(ANGL)=30.393 | | E(DIHE)=9.952 E(IMPR)=7.973 E(VDW )=25.996 E(ELEC)=39.315 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=8.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2222.342 E(kin)=8732.867 temperature=500.465 | | Etotal =-10955.210 grad(E)=34.573 E(BOND)=2649.140 E(ANGL)=2384.149 | | E(DIHE)=1939.104 E(IMPR)=196.860 E(VDW )=481.858 E(ELEC)=-18700.812 | | E(HARM)=0.000 E(CDIH)=23.173 E(NCS )=0.000 E(NOE )=71.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=571.289 E(kin)=58.101 temperature=3.330 | | Etotal =558.290 grad(E)=0.554 E(BOND)=81.037 E(ANGL)=54.464 | | E(DIHE)=114.487 E(IMPR)=10.767 E(VDW )=135.674 E(ELEC)=365.786 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=10.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2315.859 E(kin)=8787.031 temperature=503.569 | | Etotal =-11102.890 grad(E)=34.446 E(BOND)=2578.941 E(ANGL)=2337.596 | | E(DIHE)=1895.557 E(IMPR)=198.832 E(VDW )=300.682 E(ELEC)=-18501.760 | | E(HARM)=0.000 E(CDIH)=23.959 E(NCS )=0.000 E(NOE )=63.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2291.992 E(kin)=8720.805 temperature=499.773 | | Etotal =-11012.797 grad(E)=34.598 E(BOND)=2617.669 E(ANGL)=2385.765 | | E(DIHE)=1891.628 E(IMPR)=211.197 E(VDW )=293.385 E(ELEC)=-18506.854 | | E(HARM)=0.000 E(CDIH)=25.099 E(NCS )=0.000 E(NOE )=69.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.974 E(kin)=48.303 temperature=2.768 | | Etotal =56.024 grad(E)=0.164 E(BOND)=35.699 E(ANGL)=33.148 | | E(DIHE)=9.649 E(IMPR)=9.628 E(VDW )=39.890 E(ELEC)=54.712 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=8.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2224.128 E(kin)=8732.558 temperature=500.447 | | Etotal =-10956.686 grad(E)=34.574 E(BOND)=2648.333 E(ANGL)=2384.190 | | E(DIHE)=1937.887 E(IMPR)=197.227 E(VDW )=477.025 E(ELEC)=-18695.839 | | E(HARM)=0.000 E(CDIH)=23.222 E(NCS )=0.000 E(NOE )=71.267 | | 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 1950 steps ----------------------- | E(kin)+E(total)=564.065 E(kin)=57.902 temperature=3.318 | | Etotal =551.235 grad(E)=0.547 E(BOND)=80.350 E(ANGL)=54.023 | | E(DIHE)=113.269 E(IMPR)=10.976 E(VDW )=137.345 E(ELEC)=362.471 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=10.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2190.077 E(kin)=8693.124 temperature=498.187 | | Etotal =-10883.201 grad(E)=35.290 E(BOND)=2679.173 E(ANGL)=2384.587 | | E(DIHE)=1883.532 E(IMPR)=207.777 E(VDW )=293.106 E(ELEC)=-18426.367 | | E(HARM)=0.000 E(CDIH)=28.486 E(NCS )=0.000 E(NOE )=66.505 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.964 E(kin)=8709.586 temperature=499.130 | | Etotal =-10933.549 grad(E)=34.758 E(BOND)=2642.595 E(ANGL)=2354.694 | | E(DIHE)=1891.125 E(IMPR)=201.274 E(VDW )=353.172 E(ELEC)=-18465.824 | | E(HARM)=0.000 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=69.695 | | 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)=69.685 E(kin)=56.777 temperature=3.254 | | Etotal =79.519 grad(E)=0.299 E(BOND)=42.105 E(ANGL)=36.698 | | E(DIHE)=6.498 E(IMPR)=5.575 E(VDW )=53.853 E(ELEC)=66.957 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=4.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2224.124 E(kin)=8731.984 temperature=500.414 | | Etotal =-10956.108 grad(E)=34.579 E(BOND)=2648.190 E(ANGL)=2383.453 | | E(DIHE)=1936.718 E(IMPR)=197.328 E(VDW )=473.929 E(ELEC)=-18690.088 | | E(HARM)=0.000 E(CDIH)=23.135 E(NCS )=0.000 E(NOE )=71.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=557.078 E(kin)=57.985 temperature=3.323 | | Etotal =544.458 grad(E)=0.543 E(BOND)=79.623 E(ANGL)=53.855 | | E(DIHE)=112.087 E(IMPR)=10.892 E(VDW )=137.253 E(ELEC)=359.864 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=9.948 | | 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] : 41.84144 7.84159 17.32436 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: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.06753 -0.04406 -0.00099 ang. mom. [amu A/ps] : 99801.11069 93394.91323 109606.59445 kin. ener. [Kcal/mol] : 2.27443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 669284 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)=-929.106 E(kin)=8600.779 temperature=492.895 | | Etotal =-9529.884 grad(E)=34.769 E(BOND)=2628.377 E(ANGL)=2449.902 | | E(DIHE)=3139.220 E(IMPR)=290.887 E(VDW )=293.106 E(ELEC)=-18426.367 | | E(HARM)=0.000 E(CDIH)=28.486 E(NCS )=0.000 E(NOE )=66.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1107.811 E(kin)=8836.465 temperature=506.401 | | Etotal =-9944.276 grad(E)=34.671 E(BOND)=2637.532 E(ANGL)=2293.246 | | E(DIHE)=2922.531 E(IMPR)=229.210 E(VDW )=360.950 E(ELEC)=-18474.281 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=73.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-925.849 E(kin)=8752.722 temperature=501.602 | | Etotal =-9678.571 grad(E)=35.354 E(BOND)=2725.237 E(ANGL)=2373.541 | | E(DIHE)=2981.500 E(IMPR)=245.220 E(VDW )=307.039 E(ELEC)=-18401.382 | | E(HARM)=0.000 E(CDIH)=19.979 E(NCS )=0.000 E(NOE )=70.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.945 E(kin)=81.809 temperature=4.688 | | Etotal =143.460 grad(E)=0.473 E(BOND)=49.439 E(ANGL)=52.702 | | E(DIHE)=62.980 E(IMPR)=19.101 E(VDW )=19.831 E(ELEC)=36.462 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=5.269 | | 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 670534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1183.427 E(kin)=8707.426 temperature=499.006 | | Etotal =-9890.853 grad(E)=35.033 E(BOND)=2725.194 E(ANGL)=2386.428 | | E(DIHE)=2918.209 E(IMPR)=243.921 E(VDW )=297.473 E(ELEC)=-18584.839 | | E(HARM)=0.000 E(CDIH)=35.310 E(NCS )=0.000 E(NOE )=87.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1143.116 E(kin)=8731.784 temperature=500.402 | | Etotal =-9874.900 grad(E)=35.091 E(BOND)=2708.741 E(ANGL)=2393.570 | | E(DIHE)=2927.776 E(IMPR)=247.588 E(VDW )=320.661 E(ELEC)=-18569.278 | | E(HARM)=0.000 E(CDIH)=21.134 E(NCS )=0.000 E(NOE )=74.907 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.954 E(kin)=71.759 temperature=4.112 | | Etotal =78.752 grad(E)=0.508 E(BOND)=38.598 E(ANGL)=58.793 | | E(DIHE)=6.425 E(IMPR)=11.358 E(VDW )=30.459 E(ELEC)=48.825 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=4.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1034.483 E(kin)=8742.253 temperature=501.002 | | Etotal =-9776.736 grad(E)=35.222 E(BOND)=2716.989 E(ANGL)=2383.556 | | E(DIHE)=2954.638 E(IMPR)=246.404 E(VDW )=313.850 E(ELEC)=-18485.330 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=72.601 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.319 E(kin)=77.657 temperature=4.450 | | Etotal =151.749 grad(E)=0.508 E(BOND)=45.111 E(ANGL)=56.722 | | E(DIHE)=52.206 E(IMPR)=15.759 E(VDW )=26.587 E(ELEC)=94.361 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1200.407 E(kin)=8670.398 temperature=496.885 | | Etotal =-9870.805 grad(E)=35.385 E(BOND)=2726.363 E(ANGL)=2402.046 | | E(DIHE)=2886.623 E(IMPR)=236.461 E(VDW )=381.375 E(ELEC)=-18600.280 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=78.210 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1212.160 E(kin)=8727.863 temperature=500.178 | | Etotal =-9940.024 grad(E)=34.995 E(BOND)=2690.042 E(ANGL)=2391.937 | | E(DIHE)=2916.022 E(IMPR)=239.015 E(VDW )=358.878 E(ELEC)=-18642.853 | | E(HARM)=0.000 E(CDIH)=24.604 E(NCS )=0.000 E(NOE )=82.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.166 E(kin)=50.619 temperature=2.901 | | Etotal =56.734 grad(E)=0.336 E(BOND)=33.686 E(ANGL)=47.369 | | E(DIHE)=14.320 E(IMPR)=3.814 E(VDW )=16.250 E(ELEC)=39.788 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=5.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1093.709 E(kin)=8737.456 temperature=500.727 | | Etotal =-9831.165 grad(E)=35.147 E(BOND)=2708.007 E(ANGL)=2386.349 | | E(DIHE)=2941.766 E(IMPR)=243.941 E(VDW )=328.859 E(ELEC)=-18537.838 | | E(HARM)=0.000 E(CDIH)=21.906 E(NCS )=0.000 E(NOE )=75.844 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.736 E(kin)=70.147 temperature=4.020 | | Etotal =149.499 grad(E)=0.470 E(BOND)=43.547 E(ANGL)=53.930 | | E(DIHE)=47.082 E(IMPR)=13.511 E(VDW )=31.778 E(ELEC)=109.443 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=7.140 | | 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 673224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1220.864 E(kin)=8688.351 temperature=497.913 | | Etotal =-9909.215 grad(E)=35.675 E(BOND)=2741.129 E(ANGL)=2440.729 | | E(DIHE)=2933.007 E(IMPR)=228.196 E(VDW )=295.979 E(ELEC)=-18641.473 | | E(HARM)=0.000 E(CDIH)=24.526 E(NCS )=0.000 E(NOE )=68.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1194.716 E(kin)=8729.123 temperature=500.250 | | Etotal =-9923.839 grad(E)=35.015 E(BOND)=2695.043 E(ANGL)=2399.898 | | E(DIHE)=2923.914 E(IMPR)=226.333 E(VDW )=352.906 E(ELEC)=-18621.431 | | E(HARM)=0.000 E(CDIH)=20.923 E(NCS )=0.000 E(NOE )=78.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.088 E(kin)=66.404 temperature=3.805 | | Etotal =73.200 grad(E)=0.551 E(BOND)=41.445 E(ANGL)=55.150 | | E(DIHE)=13.778 E(IMPR)=4.482 E(VDW )=24.938 E(ELEC)=37.610 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1118.961 E(kin)=8735.373 temperature=500.608 | | Etotal =-9854.334 grad(E)=35.114 E(BOND)=2704.766 E(ANGL)=2389.736 | | E(DIHE)=2937.303 E(IMPR)=239.539 E(VDW )=334.871 E(ELEC)=-18558.736 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=76.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.335 E(kin)=69.324 temperature=3.973 | | Etotal =140.400 grad(E)=0.495 E(BOND)=43.395 E(ANGL)=54.554 | | E(DIHE)=42.068 E(IMPR)=14.144 E(VDW )=31.958 E(ELEC)=103.185 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=7.288 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.01040 0.07962 0.00983 ang. mom. [amu A/ps] :-168334.66455 125482.98647-351740.07971 kin. ener. [Kcal/mol] : 2.28885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-1544.141 E(kin)=8261.555 temperature=473.454 | | Etotal =-9805.696 grad(E)=35.190 E(BOND)=2690.535 E(ANGL)=2503.563 | | E(DIHE)=2933.007 E(IMPR)=319.474 E(VDW )=295.979 E(ELEC)=-18641.473 | | E(HARM)=0.000 E(CDIH)=24.526 E(NCS )=0.000 E(NOE )=68.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2130.003 E(kin)=8357.269 temperature=478.940 | | Etotal =-10487.272 grad(E)=34.468 E(BOND)=2628.462 E(ANGL)=2300.523 | | E(DIHE)=2881.305 E(IMPR)=259.052 E(VDW )=342.266 E(ELEC)=-18992.576 | | E(HARM)=0.000 E(CDIH)=15.737 E(NCS )=0.000 E(NOE )=77.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.398 E(kin)=8362.510 temperature=479.240 | | Etotal =-10163.908 grad(E)=34.895 E(BOND)=2650.736 E(ANGL)=2339.226 | | E(DIHE)=2903.102 E(IMPR)=275.775 E(VDW )=317.838 E(ELEC)=-18743.459 | | E(HARM)=0.000 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=72.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.682 E(kin)=46.074 temperature=2.640 | | Etotal =201.180 grad(E)=0.267 E(BOND)=50.371 E(ANGL)=63.193 | | E(DIHE)=19.029 E(IMPR)=15.784 E(VDW )=15.124 E(ELEC)=108.793 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.338 | | 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 675643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2209.540 E(kin)=8269.856 temperature=473.930 | | Etotal =-10479.396 grad(E)=34.616 E(BOND)=2639.102 E(ANGL)=2291.283 | | E(DIHE)=2915.162 E(IMPR)=247.165 E(VDW )=400.275 E(ELEC)=-19056.654 | | E(HARM)=0.000 E(CDIH)=17.928 E(NCS )=0.000 E(NOE )=66.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.086 E(kin)=8297.340 temperature=475.505 | | Etotal =-10505.426 grad(E)=34.456 E(BOND)=2615.758 E(ANGL)=2257.627 | | E(DIHE)=2904.830 E(IMPR)=262.183 E(VDW )=441.838 E(ELEC)=-19077.107 | | E(HARM)=0.000 E(CDIH)=19.289 E(NCS )=0.000 E(NOE )=70.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.174 E(kin)=62.395 temperature=3.576 | | Etotal =59.377 grad(E)=0.316 E(BOND)=51.624 E(ANGL)=40.559 | | E(DIHE)=12.685 E(IMPR)=6.399 E(VDW )=40.766 E(ELEC)=43.785 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=9.183 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2004.742 E(kin)=8329.925 temperature=477.373 | | Etotal =-10334.667 grad(E)=34.675 E(BOND)=2633.247 E(ANGL)=2298.427 | | E(DIHE)=2903.966 E(IMPR)=268.979 E(VDW )=379.838 E(ELEC)=-18910.283 | | E(HARM)=0.000 E(CDIH)=19.622 E(NCS )=0.000 E(NOE )=71.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.810 E(kin)=63.794 temperature=3.656 | | Etotal =226.182 grad(E)=0.366 E(BOND)=53.916 E(ANGL)=66.961 | | E(DIHE)=16.194 E(IMPR)=13.828 E(VDW )=69.205 E(ELEC)=186.297 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=8.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2137.788 E(kin)=8227.892 temperature=471.525 | | Etotal =-10365.680 grad(E)=34.877 E(BOND)=2683.304 E(ANGL)=2307.502 | | E(DIHE)=2922.218 E(IMPR)=256.751 E(VDW )=411.471 E(ELEC)=-19042.517 | | E(HARM)=0.000 E(CDIH)=24.653 E(NCS )=0.000 E(NOE )=70.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2144.487 E(kin)=8279.323 temperature=474.473 | | Etotal =-10423.810 grad(E)=34.513 E(BOND)=2624.962 E(ANGL)=2271.038 | | E(DIHE)=2924.537 E(IMPR)=260.097 E(VDW )=407.503 E(ELEC)=-19001.015 | | E(HARM)=0.000 E(CDIH)=19.938 E(NCS )=0.000 E(NOE )=69.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.411 E(kin)=38.768 temperature=2.222 | | Etotal =39.623 grad(E)=0.178 E(BOND)=45.264 E(ANGL)=29.550 | | E(DIHE)=6.319 E(IMPR)=6.943 E(VDW )=17.454 E(ELEC)=34.779 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2051.324 E(kin)=8313.057 temperature=476.406 | | Etotal =-10364.381 grad(E)=34.621 E(BOND)=2630.485 E(ANGL)=2289.297 | | E(DIHE)=2910.823 E(IMPR)=266.018 E(VDW )=389.060 E(ELEC)=-18940.527 | | E(HARM)=0.000 E(CDIH)=19.727 E(NCS )=0.000 E(NOE )=70.736 | | 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 150 steps ----------------------- | E(kin)+E(total)=209.601 E(kin)=61.507 temperature=3.525 | | Etotal =190.774 grad(E)=0.325 E(BOND)=51.344 E(ANGL)=58.711 | | E(DIHE)=16.798 E(IMPR)=12.692 E(VDW )=58.860 E(ELEC)=159.281 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=7.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2168.081 E(kin)=8256.072 temperature=473.140 | | Etotal =-10424.153 grad(E)=34.830 E(BOND)=2667.384 E(ANGL)=2280.282 | | E(DIHE)=2947.976 E(IMPR)=241.728 E(VDW )=482.187 E(ELEC)=-19138.931 | | E(HARM)=0.000 E(CDIH)=17.656 E(NCS )=0.000 E(NOE )=77.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2133.316 E(kin)=8293.111 temperature=475.263 | | Etotal =-10426.427 grad(E)=34.562 E(BOND)=2641.694 E(ANGL)=2268.815 | | E(DIHE)=2939.196 E(IMPR)=252.570 E(VDW )=454.291 E(ELEC)=-19069.357 | | E(HARM)=0.000 E(CDIH)=18.863 E(NCS )=0.000 E(NOE )=67.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.299 E(kin)=37.844 temperature=2.169 | | Etotal =44.111 grad(E)=0.231 E(BOND)=51.050 E(ANGL)=32.494 | | E(DIHE)=10.903 E(IMPR)=5.385 E(VDW )=30.545 E(ELEC)=45.650 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=5.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2071.822 E(kin)=8308.071 temperature=476.120 | | Etotal =-10379.893 grad(E)=34.607 E(BOND)=2633.288 E(ANGL)=2284.176 | | E(DIHE)=2917.916 E(IMPR)=262.656 E(VDW )=405.367 E(ELEC)=-18972.734 | | E(HARM)=0.000 E(CDIH)=19.511 E(NCS )=0.000 E(NOE )=69.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.238 E(kin)=57.184 temperature=3.277 | | Etotal =168.832 grad(E)=0.305 E(BOND)=51.500 E(ANGL)=54.109 | | E(DIHE)=19.807 E(IMPR)=12.727 E(VDW )=60.245 E(ELEC)=150.535 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=7.285 | | 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] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.03854 0.00429 -0.00498 ang. mom. [amu A/ps] : 227609.88998 45480.97564 -80105.23738 kin. ener. [Kcal/mol] : 0.53465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-2428.299 E(kin)=7888.667 temperature=452.085 | | Etotal =-10316.966 grad(E)=34.397 E(BOND)=2618.396 E(ANGL)=2339.766 | | E(DIHE)=2947.976 E(IMPR)=338.420 E(VDW )=482.187 E(ELEC)=-19138.931 | | E(HARM)=0.000 E(CDIH)=17.656 E(NCS )=0.000 E(NOE )=77.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2895.311 E(kin)=7804.262 temperature=447.248 | | Etotal =-10699.573 grad(E)=33.979 E(BOND)=2577.255 E(ANGL)=2211.349 | | E(DIHE)=2895.263 E(IMPR)=277.372 E(VDW )=500.637 E(ELEC)=-19251.073 | | E(HARM)=0.000 E(CDIH)=20.277 E(NCS )=0.000 E(NOE )=69.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2702.432 E(kin)=7908.821 temperature=453.240 | | Etotal =-10611.254 grad(E)=33.803 E(BOND)=2565.072 E(ANGL)=2180.363 | | E(DIHE)=2926.876 E(IMPR)=294.051 E(VDW )=460.638 E(ELEC)=-19127.276 | | E(HARM)=0.000 E(CDIH)=19.319 E(NCS )=0.000 E(NOE )=69.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.157 E(kin)=55.496 temperature=3.180 | | Etotal =120.197 grad(E)=0.312 E(BOND)=40.544 E(ANGL)=42.951 | | E(DIHE)=16.807 E(IMPR)=17.878 E(VDW )=27.309 E(ELEC)=81.645 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=8.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3157.602 E(kin)=7853.431 temperature=450.066 | | Etotal =-11011.033 grad(E)=32.986 E(BOND)=2478.680 E(ANGL)=2165.032 | | E(DIHE)=2888.239 E(IMPR)=273.283 E(VDW )=402.938 E(ELEC)=-19307.343 | | E(HARM)=0.000 E(CDIH)=21.939 E(NCS )=0.000 E(NOE )=66.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3028.630 E(kin)=7883.695 temperature=451.800 | | Etotal =-10912.325 grad(E)=33.403 E(BOND)=2531.099 E(ANGL)=2157.920 | | E(DIHE)=2906.616 E(IMPR)=280.422 E(VDW )=419.097 E(ELEC)=-19292.655 | | E(HARM)=0.000 E(CDIH)=18.267 E(NCS )=0.000 E(NOE )=66.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.652 E(kin)=59.726 temperature=3.423 | | Etotal =108.501 grad(E)=0.328 E(BOND)=42.220 E(ANGL)=51.633 | | E(DIHE)=13.520 E(IMPR)=14.065 E(VDW )=44.984 E(ELEC)=40.126 | | E(HARM)=0.000 E(CDIH)=3.259 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2865.531 E(kin)=7896.258 temperature=452.520 | | Etotal =-10761.790 grad(E)=33.603 E(BOND)=2548.086 E(ANGL)=2169.141 | | E(DIHE)=2916.746 E(IMPR)=287.237 E(VDW )=439.868 E(ELEC)=-19209.965 | | E(HARM)=0.000 E(CDIH)=18.793 E(NCS )=0.000 E(NOE )=68.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.464 E(kin)=59.003 temperature=3.381 | | Etotal =189.132 grad(E)=0.377 E(BOND)=44.741 E(ANGL)=48.798 | | E(DIHE)=18.310 E(IMPR)=17.469 E(VDW )=42.616 E(ELEC)=104.764 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=6.779 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3221.345 E(kin)=7827.381 temperature=448.573 | | Etotal =-11048.726 grad(E)=32.603 E(BOND)=2457.461 E(ANGL)=2208.554 | | E(DIHE)=2879.129 E(IMPR)=285.724 E(VDW )=568.758 E(ELEC)=-19546.230 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=84.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3175.325 E(kin)=7858.244 temperature=450.341 | | Etotal =-11033.569 grad(E)=33.186 E(BOND)=2499.774 E(ANGL)=2141.395 | | E(DIHE)=2883.758 E(IMPR)=285.443 E(VDW )=488.162 E(ELEC)=-19423.875 | | E(HARM)=0.000 E(CDIH)=20.754 E(NCS )=0.000 E(NOE )=71.021 | | 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)=47.996 E(kin)=48.567 temperature=2.783 | | Etotal =66.457 grad(E)=0.275 E(BOND)=37.255 E(ANGL)=36.159 | | E(DIHE)=7.553 E(IMPR)=6.779 E(VDW )=46.863 E(ELEC)=95.777 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=6.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2968.796 E(kin)=7883.587 temperature=451.794 | | Etotal =-10852.383 grad(E)=33.464 E(BOND)=2531.982 E(ANGL)=2159.892 | | E(DIHE)=2905.750 E(IMPR)=286.639 E(VDW )=455.966 E(ELEC)=-19281.268 | | E(HARM)=0.000 E(CDIH)=19.447 E(NCS )=0.000 E(NOE )=69.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.895 E(kin)=58.551 temperature=3.355 | | Etotal =204.289 grad(E)=0.398 E(BOND)=48.123 E(ANGL)=46.845 | | E(DIHE)=22.008 E(IMPR)=14.815 E(VDW )=49.609 E(ELEC)=143.328 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=6.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3294.246 E(kin)=7833.632 temperature=448.931 | | Etotal =-11127.878 grad(E)=33.030 E(BOND)=2505.026 E(ANGL)=2118.214 | | E(DIHE)=2882.552 E(IMPR)=277.367 E(VDW )=495.238 E(ELEC)=-19506.663 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=87.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3252.647 E(kin)=7862.749 temperature=450.600 | | Etotal =-11115.396 grad(E)=33.120 E(BOND)=2498.310 E(ANGL)=2159.279 | | E(DIHE)=2873.852 E(IMPR)=292.446 E(VDW )=520.686 E(ELEC)=-19558.679 | | E(HARM)=0.000 E(CDIH)=17.512 E(NCS )=0.000 E(NOE )=81.198 | | 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)=52.630 E(kin)=49.728 temperature=2.850 | | Etotal =68.819 grad(E)=0.264 E(BOND)=36.931 E(ANGL)=39.877 | | E(DIHE)=8.441 E(IMPR)=11.860 E(VDW )=26.028 E(ELEC)=25.695 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=12.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3039.759 E(kin)=7878.377 temperature=451.495 | | Etotal =-10918.136 grad(E)=33.378 E(BOND)=2523.564 E(ANGL)=2159.739 | | E(DIHE)=2897.775 E(IMPR)=288.091 E(VDW )=472.146 E(ELEC)=-19350.621 | | E(HARM)=0.000 E(CDIH)=18.963 E(NCS )=0.000 E(NOE )=72.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=228.177 E(kin)=57.191 temperature=3.278 | | Etotal =213.201 grad(E)=0.398 E(BOND)=47.858 E(ANGL)=45.204 | | E(DIHE)=23.913 E(IMPR)=14.356 E(VDW )=52.920 E(ELEC)=173.210 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=10.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.03583 0.05397 0.04993 ang. mom. [amu A/ps] : 218588.17161 31424.05791 -24417.05891 kin. ener. [Kcal/mol] : 2.33999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-3487.149 E(kin)=7513.868 temperature=430.606 | | Etotal =-11001.017 grad(E)=32.729 E(BOND)=2461.920 E(ANGL)=2177.234 | | E(DIHE)=2882.552 E(IMPR)=388.314 E(VDW )=495.238 E(ELEC)=-19506.663 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=87.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3880.221 E(kin)=7442.416 temperature=426.511 | | Etotal =-11322.638 grad(E)=32.556 E(BOND)=2488.835 E(ANGL)=2058.183 | | E(DIHE)=2881.632 E(IMPR)=280.412 E(VDW )=537.955 E(ELEC)=-19656.123 | | E(HARM)=0.000 E(CDIH)=17.502 E(NCS )=0.000 E(NOE )=68.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3748.700 E(kin)=7463.415 temperature=427.715 | | Etotal =-11212.116 grad(E)=32.734 E(BOND)=2501.882 E(ANGL)=2091.000 | | E(DIHE)=2880.383 E(IMPR)=323.948 E(VDW )=459.674 E(ELEC)=-19566.142 | | E(HARM)=0.000 E(CDIH)=17.328 E(NCS )=0.000 E(NOE )=79.811 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.944 E(kin)=60.649 temperature=3.476 | | Etotal =124.763 grad(E)=0.311 E(BOND)=47.254 E(ANGL)=37.441 | | E(DIHE)=7.225 E(IMPR)=27.216 E(VDW )=39.908 E(ELEC)=77.155 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=9.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3948.566 E(kin)=7417.712 temperature=425.095 | | Etotal =-11366.277 grad(E)=32.429 E(BOND)=2468.040 E(ANGL)=2017.482 | | E(DIHE)=2897.323 E(IMPR)=284.092 E(VDW )=505.639 E(ELEC)=-19627.822 | | E(HARM)=0.000 E(CDIH)=20.393 E(NCS )=0.000 E(NOE )=68.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.705 E(kin)=7423.764 temperature=425.442 | | Etotal =-11342.469 grad(E)=32.510 E(BOND)=2476.465 E(ANGL)=2027.638 | | E(DIHE)=2889.899 E(IMPR)=294.757 E(VDW )=527.541 E(ELEC)=-19645.527 | | E(HARM)=0.000 E(CDIH)=17.581 E(NCS )=0.000 E(NOE )=69.176 | | 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)=15.064 E(kin)=36.413 temperature=2.087 | | Etotal =34.969 grad(E)=0.121 E(BOND)=33.445 E(ANGL)=31.659 | | E(DIHE)=4.686 E(IMPR)=10.903 E(VDW )=17.366 E(ELEC)=48.326 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=5.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3833.703 E(kin)=7443.590 temperature=426.578 | | Etotal =-11277.292 grad(E)=32.622 E(BOND)=2489.174 E(ANGL)=2059.319 | | E(DIHE)=2885.141 E(IMPR)=309.352 E(VDW )=493.608 E(ELEC)=-19605.834 | | E(HARM)=0.000 E(CDIH)=17.455 E(NCS )=0.000 E(NOE )=74.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.289 E(kin)=53.807 temperature=3.084 | | Etotal =112.438 grad(E)=0.261 E(BOND)=42.863 E(ANGL)=46.965 | | E(DIHE)=7.728 E(IMPR)=25.354 E(VDW )=45.810 E(ELEC)=75.628 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=9.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4117.292 E(kin)=7465.571 temperature=427.838 | | Etotal =-11582.863 grad(E)=32.245 E(BOND)=2440.427 E(ANGL)=2002.768 | | E(DIHE)=2885.761 E(IMPR)=307.699 E(VDW )=506.284 E(ELEC)=-19802.163 | | E(HARM)=0.000 E(CDIH)=13.012 E(NCS )=0.000 E(NOE )=63.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4045.057 E(kin)=7439.226 temperature=426.328 | | Etotal =-11484.283 grad(E)=32.366 E(BOND)=2456.057 E(ANGL)=2009.576 | | E(DIHE)=2883.887 E(IMPR)=301.743 E(VDW )=512.953 E(ELEC)=-19732.436 | | E(HARM)=0.000 E(CDIH)=16.366 E(NCS )=0.000 E(NOE )=67.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.028 E(kin)=41.321 temperature=2.368 | | Etotal =66.185 grad(E)=0.194 E(BOND)=39.482 E(ANGL)=33.830 | | E(DIHE)=7.290 E(IMPR)=6.806 E(VDW )=13.768 E(ELEC)=57.963 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=5.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3904.154 E(kin)=7442.135 temperature=426.495 | | Etotal =-11346.289 grad(E)=32.537 E(BOND)=2478.135 E(ANGL)=2042.738 | | E(DIHE)=2884.723 E(IMPR)=306.816 E(VDW )=500.056 E(ELEC)=-19648.035 | | E(HARM)=0.000 E(CDIH)=17.092 E(NCS )=0.000 E(NOE )=72.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.973 E(kin)=50.035 temperature=2.867 | | Etotal =139.318 grad(E)=0.269 E(BOND)=44.589 E(ANGL)=49.009 | | E(DIHE)=7.608 E(IMPR)=21.374 E(VDW )=39.312 E(ELEC)=92.167 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=9.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4158.479 E(kin)=7460.077 temperature=427.523 | | Etotal =-11618.556 grad(E)=31.877 E(BOND)=2407.030 E(ANGL)=2016.907 | | E(DIHE)=2898.540 E(IMPR)=311.732 E(VDW )=486.901 E(ELEC)=-19835.272 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=79.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4158.919 E(kin)=7418.900 temperature=425.163 | | Etotal =-11577.819 grad(E)=32.233 E(BOND)=2445.069 E(ANGL)=2003.972 | | E(DIHE)=2901.473 E(IMPR)=309.573 E(VDW )=493.191 E(ELEC)=-19811.896 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=65.846 | | 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)=20.513 E(kin)=47.318 temperature=2.712 | | Etotal =48.512 grad(E)=0.262 E(BOND)=37.362 E(ANGL)=29.699 | | E(DIHE)=8.132 E(IMPR)=13.983 E(VDW )=16.052 E(ELEC)=28.153 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=7.971 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3967.845 E(kin)=7436.326 temperature=426.162 | | Etotal =-11404.172 grad(E)=32.461 E(BOND)=2469.868 E(ANGL)=2033.047 | | E(DIHE)=2888.910 E(IMPR)=307.505 E(VDW )=498.340 E(ELEC)=-19689.000 | | E(HARM)=0.000 E(CDIH)=16.557 E(NCS )=0.000 E(NOE )=70.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.058 E(kin)=50.384 temperature=2.887 | | Etotal =158.734 grad(E)=0.298 E(BOND)=45.223 E(ANGL)=47.997 | | E(DIHE)=10.609 E(IMPR)=19.823 E(VDW )=35.104 E(ELEC)=107.720 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=9.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.00725 -0.04690 0.00228 ang. mom. [amu A/ps] :-153236.66817 38378.58384 211968.93859 kin. ener. [Kcal/mol] : 0.78955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-4594.058 E(kin)=6883.479 temperature=394.479 | | Etotal =-11477.537 grad(E)=31.658 E(BOND)=2367.434 E(ANGL)=2072.830 | | E(DIHE)=2898.540 E(IMPR)=436.425 E(VDW )=486.901 E(ELEC)=-19835.272 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=79.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4905.232 E(kin)=7035.155 temperature=403.172 | | Etotal =-11940.387 grad(E)=31.298 E(BOND)=2389.503 E(ANGL)=1859.494 | | E(DIHE)=2903.275 E(IMPR)=320.606 E(VDW )=415.391 E(ELEC)=-19909.155 | | E(HARM)=0.000 E(CDIH)=14.186 E(NCS )=0.000 E(NOE )=66.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4761.604 E(kin)=7021.065 temperature=402.364 | | Etotal =-11782.669 grad(E)=31.544 E(BOND)=2366.329 E(ANGL)=1950.969 | | E(DIHE)=2899.425 E(IMPR)=342.463 E(VDW )=455.067 E(ELEC)=-19875.210 | | E(HARM)=0.000 E(CDIH)=15.491 E(NCS )=0.000 E(NOE )=62.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.690 E(kin)=43.162 temperature=2.474 | | Etotal =111.288 grad(E)=0.292 E(BOND)=31.270 E(ANGL)=39.021 | | E(DIHE)=5.575 E(IMPR)=32.916 E(VDW )=40.956 E(ELEC)=23.439 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=6.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5073.285 E(kin)=7029.345 temperature=402.839 | | Etotal =-12102.630 grad(E)=31.069 E(BOND)=2328.269 E(ANGL)=1888.628 | | E(DIHE)=2894.061 E(IMPR)=308.378 E(VDW )=591.419 E(ELEC)=-20208.993 | | E(HARM)=0.000 E(CDIH)=17.259 E(NCS )=0.000 E(NOE )=78.350 | | 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)=-5018.170 E(kin)=7000.108 temperature=401.163 | | Etotal =-12018.277 grad(E)=31.267 E(BOND)=2337.272 E(ANGL)=1901.274 | | E(DIHE)=2887.323 E(IMPR)=321.206 E(VDW )=489.967 E(ELEC)=-20036.762 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=65.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.097 E(kin)=46.648 temperature=2.673 | | Etotal =67.754 grad(E)=0.188 E(BOND)=29.979 E(ANGL)=30.150 | | E(DIHE)=9.943 E(IMPR)=11.899 E(VDW )=63.269 E(ELEC)=105.581 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=6.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4889.887 E(kin)=7010.586 temperature=401.764 | | Etotal =-11900.473 grad(E)=31.406 E(BOND)=2351.801 E(ANGL)=1926.121 | | E(DIHE)=2893.374 E(IMPR)=331.834 E(VDW )=472.517 E(ELEC)=-19955.986 | | E(HARM)=0.000 E(CDIH)=15.912 E(NCS )=0.000 E(NOE )=63.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.914 E(kin)=46.144 temperature=2.644 | | Etotal =149.551 grad(E)=0.282 E(BOND)=33.902 E(ANGL)=42.816 | | E(DIHE)=10.079 E(IMPR)=26.935 E(VDW )=56.078 E(ELEC)=111.235 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=6.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5146.919 E(kin)=6961.516 temperature=398.952 | | Etotal =-12108.436 grad(E)=31.274 E(BOND)=2397.195 E(ANGL)=1842.748 | | E(DIHE)=2871.276 E(IMPR)=293.841 E(VDW )=629.460 E(ELEC)=-20218.936 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=63.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5107.442 E(kin)=6988.549 temperature=400.501 | | Etotal =-12095.991 grad(E)=31.181 E(BOND)=2334.035 E(ANGL)=1892.623 | | E(DIHE)=2882.429 E(IMPR)=309.874 E(VDW )=597.722 E(ELEC)=-20196.017 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=67.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.500 E(kin)=41.782 temperature=2.394 | | Etotal =46.213 grad(E)=0.271 E(BOND)=32.408 E(ANGL)=34.941 | | E(DIHE)=6.966 E(IMPR)=9.697 E(VDW )=37.496 E(ELEC)=37.757 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=8.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4962.405 E(kin)=7003.241 temperature=401.343 | | Etotal =-11965.646 grad(E)=31.331 E(BOND)=2345.879 E(ANGL)=1914.955 | | E(DIHE)=2889.726 E(IMPR)=324.514 E(VDW )=514.252 E(ELEC)=-20035.996 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=65.035 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.580 E(kin)=45.928 temperature=2.632 | | Etotal =155.297 grad(E)=0.298 E(BOND)=34.445 E(ANGL)=43.341 | | E(DIHE)=10.513 E(IMPR)=24.944 E(VDW )=77.773 E(ELEC)=146.722 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=7.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5190.036 E(kin)=6991.461 temperature=400.668 | | Etotal =-12181.497 grad(E)=30.922 E(BOND)=2312.553 E(ANGL)=1876.145 | | E(DIHE)=2872.701 E(IMPR)=323.094 E(VDW )=480.501 E(ELEC)=-20159.411 | | E(HARM)=0.000 E(CDIH)=16.532 E(NCS )=0.000 E(NOE )=96.388 | | 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)=-5147.587 E(kin)=6985.124 temperature=400.305 | | Etotal =-12132.711 grad(E)=31.102 E(BOND)=2326.942 E(ANGL)=1907.499 | | E(DIHE)=2876.122 E(IMPR)=315.757 E(VDW )=550.886 E(ELEC)=-20203.759 | | E(HARM)=0.000 E(CDIH)=17.883 E(NCS )=0.000 E(NOE )=75.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.120 E(kin)=37.030 temperature=2.122 | | Etotal =49.013 grad(E)=0.146 E(BOND)=35.799 E(ANGL)=35.134 | | E(DIHE)=8.305 E(IMPR)=5.263 E(VDW )=38.094 E(ELEC)=22.345 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=9.789 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5008.701 E(kin)=6998.711 temperature=401.083 | | Etotal =-12007.412 grad(E)=31.274 E(BOND)=2341.145 E(ANGL)=1913.091 | | E(DIHE)=2886.325 E(IMPR)=322.325 E(VDW )=523.411 E(ELEC)=-20077.937 | | E(HARM)=0.000 E(CDIH)=16.462 E(NCS )=0.000 E(NOE )=67.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.374 E(kin)=44.569 temperature=2.554 | | Etotal =154.667 grad(E)=0.286 E(BOND)=35.742 E(ANGL)=41.568 | | E(DIHE)=11.612 E(IMPR)=22.089 E(VDW )=71.770 E(ELEC)=146.790 | | E(HARM)=0.000 E(CDIH)=3.877 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.02247 -0.04660 0.02504 ang. mom. [amu A/ps] : -63275.31478-287316.82406-102546.97507 kin. ener. [Kcal/mol] : 1.15549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-5471.324 E(kin)=6566.088 temperature=376.290 | | Etotal =-12037.411 grad(E)=30.787 E(BOND)=2274.554 E(ANGL)=1928.992 | | E(DIHE)=2872.701 E(IMPR)=452.332 E(VDW )=480.501 E(ELEC)=-20159.411 | | E(HARM)=0.000 E(CDIH)=16.532 E(NCS )=0.000 E(NOE )=96.388 | | 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 688869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5947.048 E(kin)=6622.181 temperature=379.505 | | Etotal =-12569.229 grad(E)=30.523 E(BOND)=2282.747 E(ANGL)=1801.216 | | E(DIHE)=2873.831 E(IMPR)=334.585 E(VDW )=692.556 E(ELEC)=-20636.879 | | E(HARM)=0.000 E(CDIH)=23.302 E(NCS )=0.000 E(NOE )=59.413 | | 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)=-5756.162 E(kin)=6604.450 temperature=378.489 | | Etotal =-12360.611 grad(E)=30.469 E(BOND)=2249.828 E(ANGL)=1855.282 | | E(DIHE)=2874.558 E(IMPR)=352.932 E(VDW )=582.558 E(ELEC)=-20359.447 | | E(HARM)=0.000 E(CDIH)=16.549 E(NCS )=0.000 E(NOE )=67.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.647 E(kin)=37.533 temperature=2.151 | | Etotal =132.188 grad(E)=0.233 E(BOND)=30.109 E(ANGL)=39.649 | | E(DIHE)=8.324 E(IMPR)=21.996 E(VDW )=96.266 E(ELEC)=169.799 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=10.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6157.434 E(kin)=6536.183 temperature=374.577 | | Etotal =-12693.617 grad(E)=29.932 E(BOND)=2230.416 E(ANGL)=1799.925 | | E(DIHE)=2894.445 E(IMPR)=315.281 E(VDW )=698.868 E(ELEC)=-20709.352 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=67.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6103.746 E(kin)=6565.877 temperature=376.278 | | Etotal =-12669.623 grad(E)=30.114 E(BOND)=2213.288 E(ANGL)=1782.748 | | E(DIHE)=2878.932 E(IMPR)=320.840 E(VDW )=682.729 E(ELEC)=-20629.462 | | E(HARM)=0.000 E(CDIH)=14.967 E(NCS )=0.000 E(NOE )=66.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.967 E(kin)=48.656 temperature=2.788 | | Etotal =45.798 grad(E)=0.191 E(BOND)=26.378 E(ANGL)=29.661 | | E(DIHE)=8.739 E(IMPR)=11.866 E(VDW )=15.866 E(ELEC)=35.382 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=7.352 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5929.954 E(kin)=6585.163 temperature=377.384 | | Etotal =-12515.117 grad(E)=30.292 E(BOND)=2231.558 E(ANGL)=1819.015 | | E(DIHE)=2876.745 E(IMPR)=336.886 E(VDW )=632.644 E(ELEC)=-20494.454 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=66.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.200 E(kin)=47.540 temperature=2.724 | | Etotal =183.460 grad(E)=0.278 E(BOND)=33.689 E(ANGL)=50.411 | | E(DIHE)=8.810 E(IMPR)=23.870 E(VDW )=85.252 E(ELEC)=182.397 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=8.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6208.615 E(kin)=6531.603 temperature=374.314 | | Etotal =-12740.218 grad(E)=30.102 E(BOND)=2248.840 E(ANGL)=1782.168 | | E(DIHE)=2884.764 E(IMPR)=318.126 E(VDW )=653.780 E(ELEC)=-20722.728 | | E(HARM)=0.000 E(CDIH)=21.020 E(NCS )=0.000 E(NOE )=73.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6206.172 E(kin)=6550.233 temperature=375.382 | | Etotal =-12756.405 grad(E)=30.051 E(BOND)=2199.724 E(ANGL)=1770.835 | | E(DIHE)=2876.332 E(IMPR)=313.990 E(VDW )=631.612 E(ELEC)=-20636.790 | | E(HARM)=0.000 E(CDIH)=16.768 E(NCS )=0.000 E(NOE )=71.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.362 E(kin)=28.519 temperature=1.634 | | Etotal =30.454 grad(E)=0.117 E(BOND)=30.719 E(ANGL)=26.825 | | E(DIHE)=10.840 E(IMPR)=8.799 E(VDW )=18.119 E(ELEC)=32.093 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6022.026 E(kin)=6573.520 temperature=376.716 | | Etotal =-12595.546 grad(E)=30.212 E(BOND)=2220.947 E(ANGL)=1802.955 | | E(DIHE)=2876.607 E(IMPR)=329.254 E(VDW )=632.300 E(ELEC)=-20541.900 | | E(HARM)=0.000 E(CDIH)=16.095 E(NCS )=0.000 E(NOE )=68.195 | | 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 150 steps ----------------------- | E(kin)+E(total)=212.698 E(kin)=45.265 temperature=2.594 | | Etotal =188.906 grad(E)=0.262 E(BOND)=36.005 E(ANGL)=49.496 | | E(DIHE)=9.537 E(IMPR)=22.851 E(VDW )=70.392 E(ELEC)=164.392 | | E(HARM)=0.000 E(CDIH)=3.624 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 | ------------------------------------------------------------------------------- NBONDS: found 693257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6300.734 E(kin)=6467.504 temperature=370.641 | | Etotal =-12768.238 grad(E)=30.033 E(BOND)=2229.376 E(ANGL)=1793.030 | | E(DIHE)=2880.749 E(IMPR)=340.219 E(VDW )=630.310 E(ELEC)=-20726.383 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=69.370 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6250.689 E(kin)=6553.766 temperature=375.584 | | Etotal =-12804.454 grad(E)=29.980 E(BOND)=2202.768 E(ANGL)=1779.606 | | E(DIHE)=2886.501 E(IMPR)=310.646 E(VDW )=633.917 E(ELEC)=-20706.235 | | E(HARM)=0.000 E(CDIH)=16.441 E(NCS )=0.000 E(NOE )=71.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.538 E(kin)=38.234 temperature=2.191 | | Etotal =44.401 grad(E)=0.108 E(BOND)=27.441 E(ANGL)=30.292 | | E(DIHE)=10.944 E(IMPR)=15.678 E(VDW )=21.353 E(ELEC)=28.425 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=4.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6079.192 E(kin)=6568.581 temperature=376.433 | | Etotal =-12647.773 grad(E)=30.154 E(BOND)=2216.402 E(ANGL)=1797.118 | | E(DIHE)=2879.081 E(IMPR)=324.602 E(VDW )=632.704 E(ELEC)=-20582.984 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=69.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.683 E(kin)=44.445 temperature=2.547 | | Etotal =188.255 grad(E)=0.254 E(BOND)=34.964 E(ANGL)=46.573 | | E(DIHE)=10.794 E(IMPR)=22.759 E(VDW )=61.893 E(ELEC)=159.794 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.02623 0.02904 0.05350 ang. mom. [amu A/ps] : 89410.41777-317534.68736 160272.18332 kin. ener. [Kcal/mol] : 1.53688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-6542.805 E(kin)=6073.222 temperature=348.045 | | Etotal =-12616.028 grad(E)=29.983 E(BOND)=2193.585 E(ANGL)=1844.944 | | E(DIHE)=2880.749 E(IMPR)=476.307 E(VDW )=630.310 E(ELEC)=-20726.383 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=69.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6997.848 E(kin)=6150.949 temperature=352.500 | | Etotal =-13148.797 grad(E)=28.759 E(BOND)=2127.465 E(ANGL)=1661.040 | | E(DIHE)=2890.237 E(IMPR)=306.765 E(VDW )=720.992 E(ELEC)=-20946.355 | | E(HARM)=0.000 E(CDIH)=21.586 E(NCS )=0.000 E(NOE )=69.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6868.410 E(kin)=6163.563 temperature=353.222 | | Etotal =-13031.974 grad(E)=29.338 E(BOND)=2134.260 E(ANGL)=1729.782 | | E(DIHE)=2885.915 E(IMPR)=334.278 E(VDW )=665.279 E(ELEC)=-20872.151 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=73.031 | | 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)=163.526 E(kin)=69.376 temperature=3.976 | | Etotal =136.677 grad(E)=0.445 E(BOND)=35.175 E(ANGL)=50.843 | | E(DIHE)=8.444 E(IMPR)=41.382 E(VDW )=28.223 E(ELEC)=52.448 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=1.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7229.996 E(kin)=6184.898 temperature=354.445 | | Etotal =-13414.895 grad(E)=28.606 E(BOND)=2109.196 E(ANGL)=1599.711 | | E(DIHE)=2886.498 E(IMPR)=301.222 E(VDW )=764.324 E(ELEC)=-21150.857 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=66.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7106.370 E(kin)=6137.006 temperature=351.700 | | Etotal =-13243.377 grad(E)=29.111 E(BOND)=2106.838 E(ANGL)=1675.213 | | E(DIHE)=2885.134 E(IMPR)=299.707 E(VDW )=742.173 E(ELEC)=-21030.608 | | E(HARM)=0.000 E(CDIH)=13.640 E(NCS )=0.000 E(NOE )=64.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.416 E(kin)=38.896 temperature=2.229 | | Etotal =85.530 grad(E)=0.366 E(BOND)=24.990 E(ANGL)=41.792 | | E(DIHE)=7.416 E(IMPR)=12.891 E(VDW )=37.018 E(ELEC)=47.755 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6987.390 E(kin)=6150.285 temperature=352.461 | | Etotal =-13137.675 grad(E)=29.225 E(BOND)=2120.549 E(ANGL)=1702.497 | | E(DIHE)=2885.525 E(IMPR)=316.992 E(VDW )=703.726 E(ELEC)=-20951.380 | | E(HARM)=0.000 E(CDIH)=15.636 E(NCS )=0.000 E(NOE )=68.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.634 E(kin)=57.787 temperature=3.312 | | Etotal =155.470 grad(E)=0.423 E(BOND)=33.450 E(ANGL)=53.947 | | E(DIHE)=7.957 E(IMPR)=35.187 E(VDW )=50.612 E(ELEC)=93.770 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=5.237 | | 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 698774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7239.037 E(kin)=6084.989 temperature=348.719 | | Etotal =-13324.026 grad(E)=28.850 E(BOND)=2065.214 E(ANGL)=1677.263 | | E(DIHE)=2892.360 E(IMPR)=287.505 E(VDW )=712.775 E(ELEC)=-21026.286 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=55.039 | | 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)=-7232.313 E(kin)=6106.444 temperature=349.949 | | Etotal =-13338.757 grad(E)=28.959 E(BOND)=2096.502 E(ANGL)=1651.100 | | E(DIHE)=2873.791 E(IMPR)=291.536 E(VDW )=748.719 E(ELEC)=-21082.885 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=69.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.288 E(kin)=36.573 temperature=2.096 | | Etotal =39.445 grad(E)=0.240 E(BOND)=31.908 E(ANGL)=28.599 | | E(DIHE)=11.023 E(IMPR)=10.980 E(VDW )=24.483 E(ELEC)=28.596 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7069.031 E(kin)=6135.671 temperature=351.624 | | Etotal =-13204.702 grad(E)=29.136 E(BOND)=2112.533 E(ANGL)=1685.365 | | E(DIHE)=2881.613 E(IMPR)=308.507 E(VDW )=718.723 E(ELEC)=-20995.215 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=69.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.176 E(kin)=55.670 temperature=3.190 | | Etotal =160.056 grad(E)=0.392 E(BOND)=34.840 E(ANGL)=52.913 | | E(DIHE)=10.645 E(IMPR)=31.774 E(VDW )=48.553 E(ELEC)=99.887 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=5.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7218.251 E(kin)=6170.556 temperature=353.623 | | Etotal =-13388.807 grad(E)=28.644 E(BOND)=2100.882 E(ANGL)=1612.891 | | E(DIHE)=2882.227 E(IMPR)=300.795 E(VDW )=718.562 E(ELEC)=-21079.478 | | E(HARM)=0.000 E(CDIH)=11.051 E(NCS )=0.000 E(NOE )=64.264 | | 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)=-7207.502 E(kin)=6106.731 temperature=349.965 | | Etotal =-13314.233 grad(E)=29.003 E(BOND)=2099.562 E(ANGL)=1668.747 | | E(DIHE)=2870.047 E(IMPR)=300.549 E(VDW )=707.364 E(ELEC)=-21036.266 | | E(HARM)=0.000 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=61.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.873 E(kin)=35.742 temperature=2.048 | | Etotal =37.578 grad(E)=0.209 E(BOND)=27.757 E(ANGL)=27.515 | | E(DIHE)=8.603 E(IMPR)=10.851 E(VDW )=15.288 E(ELEC)=41.743 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=12.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7103.649 E(kin)=6128.436 temperature=351.209 | | Etotal =-13232.085 grad(E)=29.103 E(BOND)=2109.290 E(ANGL)=1681.210 | | E(DIHE)=2878.722 E(IMPR)=306.517 E(VDW )=715.884 E(ELEC)=-21005.478 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=67.129 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.851 E(kin)=52.922 temperature=3.033 | | Etotal =147.702 grad(E)=0.360 E(BOND)=33.682 E(ANGL)=48.383 | | E(DIHE)=11.339 E(IMPR)=28.258 E(VDW )=43.020 E(ELEC)=90.745 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=8.413 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.04633 -0.01562 -0.00889 ang. mom. [amu A/ps] : -28711.53630 27581.07679-177284.60482 kin. ener. [Kcal/mol] : 0.86389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-7604.115 E(kin)=5654.110 temperature=324.027 | | Etotal =-13258.225 grad(E)=28.650 E(BOND)=2067.134 E(ANGL)=1656.903 | | E(DIHE)=2882.227 E(IMPR)=421.113 E(VDW )=718.562 E(ELEC)=-21079.478 | | E(HARM)=0.000 E(CDIH)=11.051 E(NCS )=0.000 E(NOE )=64.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8144.576 E(kin)=5625.282 temperature=322.375 | | Etotal =-13769.858 grad(E)=28.226 E(BOND)=2021.353 E(ANGL)=1572.287 | | E(DIHE)=2891.127 E(IMPR)=286.944 E(VDW )=713.876 E(ELEC)=-21326.397 | | E(HARM)=0.000 E(CDIH)=17.806 E(NCS )=0.000 E(NOE )=53.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7931.698 E(kin)=5737.446 temperature=328.802 | | Etotal =-13669.144 grad(E)=27.806 E(BOND)=1996.643 E(ANGL)=1585.780 | | E(DIHE)=2886.757 E(IMPR)=313.096 E(VDW )=727.281 E(ELEC)=-21255.729 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=62.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.653 E(kin)=49.123 temperature=2.815 | | Etotal =157.618 grad(E)=0.424 E(BOND)=37.525 E(ANGL)=42.105 | | E(DIHE)=7.339 E(IMPR)=29.318 E(VDW )=17.078 E(ELEC)=95.041 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=7.595 | | 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 705135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8355.882 E(kin)=5682.951 temperature=325.679 | | Etotal =-14038.834 grad(E)=27.468 E(BOND)=1985.036 E(ANGL)=1553.763 | | E(DIHE)=2860.386 E(IMPR)=283.800 E(VDW )=805.998 E(ELEC)=-21611.436 | | E(HARM)=0.000 E(CDIH)=16.072 E(NCS )=0.000 E(NOE )=67.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8252.179 E(kin)=5697.867 temperature=326.534 | | Etotal =-13950.046 grad(E)=27.370 E(BOND)=1957.353 E(ANGL)=1528.291 | | E(DIHE)=2866.933 E(IMPR)=295.206 E(VDW )=765.292 E(ELEC)=-21441.538 | | E(HARM)=0.000 E(CDIH)=12.210 E(NCS )=0.000 E(NOE )=66.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.507 E(kin)=48.900 temperature=2.802 | | Etotal =67.315 grad(E)=0.397 E(BOND)=29.593 E(ANGL)=32.680 | | E(DIHE)=8.165 E(IMPR)=7.269 E(VDW )=34.704 E(ELEC)=85.054 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8091.939 E(kin)=5717.657 temperature=327.668 | | Etotal =-13809.595 grad(E)=27.588 E(BOND)=1976.998 E(ANGL)=1557.035 | | E(DIHE)=2876.845 E(IMPR)=304.151 E(VDW )=746.286 E(ELEC)=-21348.634 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=64.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.391 E(kin)=52.856 temperature=3.029 | | Etotal =185.510 grad(E)=0.465 E(BOND)=39.088 E(ANGL)=47.399 | | E(DIHE)=12.590 E(IMPR)=23.156 E(VDW )=33.305 E(ELEC)=129.478 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8322.516 E(kin)=5662.908 temperature=324.531 | | Etotal =-13985.425 grad(E)=27.011 E(BOND)=1956.540 E(ANGL)=1511.948 | | E(DIHE)=2888.549 E(IMPR)=289.885 E(VDW )=825.718 E(ELEC)=-21539.541 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=71.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8372.112 E(kin)=5664.764 temperature=324.637 | | Etotal =-14036.877 grad(E)=27.248 E(BOND)=1943.058 E(ANGL)=1518.812 | | E(DIHE)=2878.284 E(IMPR)=288.112 E(VDW )=801.801 E(ELEC)=-21542.010 | | E(HARM)=0.000 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=62.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.084 E(kin)=36.461 temperature=2.089 | | Etotal =45.454 grad(E)=0.248 E(BOND)=27.643 E(ANGL)=25.218 | | E(DIHE)=9.874 E(IMPR)=11.392 E(VDW )=12.169 E(ELEC)=33.977 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8185.330 E(kin)=5700.026 temperature=326.658 | | Etotal =-13885.356 grad(E)=27.475 E(BOND)=1965.685 E(ANGL)=1544.294 | | E(DIHE)=2877.325 E(IMPR)=298.805 E(VDW )=764.791 E(ELEC)=-21413.093 | | E(HARM)=0.000 E(CDIH)=13.252 E(NCS )=0.000 E(NOE )=63.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.812 E(kin)=54.105 temperature=3.101 | | Etotal =187.378 grad(E)=0.436 E(BOND)=39.106 E(ANGL)=45.105 | | E(DIHE)=11.774 E(IMPR)=21.398 E(VDW )=38.388 E(ELEC)=140.965 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8405.874 E(kin)=5718.028 temperature=327.690 | | Etotal =-14123.902 grad(E)=27.032 E(BOND)=1940.318 E(ANGL)=1492.360 | | E(DIHE)=2889.622 E(IMPR)=304.173 E(VDW )=827.224 E(ELEC)=-21664.241 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=66.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8342.252 E(kin)=5683.664 temperature=325.720 | | Etotal =-14025.916 grad(E)=27.258 E(BOND)=1943.343 E(ANGL)=1524.336 | | E(DIHE)=2883.957 E(IMPR)=299.434 E(VDW )=816.166 E(ELEC)=-21572.751 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=67.217 | | 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)=33.494 E(kin)=33.647 temperature=1.928 | | Etotal =50.929 grad(E)=0.212 E(BOND)=22.917 E(ANGL)=24.528 | | E(DIHE)=6.668 E(IMPR)=11.993 E(VDW )=14.652 E(ELEC)=39.449 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8224.560 E(kin)=5695.935 temperature=326.424 | | Etotal =-13920.496 grad(E)=27.421 E(BOND)=1960.099 E(ANGL)=1539.305 | | E(DIHE)=2878.983 E(IMPR)=298.962 E(VDW )=777.635 E(ELEC)=-21453.007 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=64.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.950 E(kin)=50.286 temperature=2.882 | | Etotal =175.174 grad(E)=0.403 E(BOND)=37.038 E(ANGL)=41.844 | | E(DIHE)=11.106 E(IMPR)=19.479 E(VDW )=40.667 E(ELEC)=141.676 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=6.236 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.01384 -0.00977 -0.02751 ang. mom. [amu A/ps] : 31130.26464-145585.88450 65062.62002 kin. ener. [Kcal/mol] : 0.36523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-8783.837 E(kin)=5210.555 temperature=298.607 | | Etotal =-13994.392 grad(E)=27.145 E(BOND)=1908.950 E(ANGL)=1534.576 | | E(DIHE)=2889.622 E(IMPR)=422.836 E(VDW )=827.224 E(ELEC)=-21664.241 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=66.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9194.090 E(kin)=5277.281 temperature=302.431 | | Etotal =-14471.371 grad(E)=26.510 E(BOND)=1868.857 E(ANGL)=1457.634 | | E(DIHE)=2884.447 E(IMPR)=308.092 E(VDW )=808.650 E(ELEC)=-21889.396 | | E(HARM)=0.000 E(CDIH)=17.713 E(NCS )=0.000 E(NOE )=72.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9013.929 E(kin)=5286.612 temperature=302.966 | | Etotal =-14300.541 grad(E)=26.895 E(BOND)=1874.693 E(ANGL)=1464.464 | | E(DIHE)=2892.803 E(IMPR)=314.192 E(VDW )=749.672 E(ELEC)=-21678.170 | | E(HARM)=0.000 E(CDIH)=14.211 E(NCS )=0.000 E(NOE )=67.595 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.462 E(kin)=35.680 temperature=2.045 | | Etotal =127.479 grad(E)=0.215 E(BOND)=32.841 E(ANGL)=31.619 | | E(DIHE)=5.248 E(IMPR)=26.722 E(VDW )=47.539 E(ELEC)=80.987 | | E(HARM)=0.000 E(CDIH)=2.407 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 710509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9340.272 E(kin)=5239.903 temperature=300.289 | | Etotal =-14580.175 grad(E)=26.571 E(BOND)=1907.384 E(ANGL)=1468.260 | | E(DIHE)=2872.725 E(IMPR)=310.525 E(VDW )=941.529 E(ELEC)=-22151.234 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=56.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9263.164 E(kin)=5252.129 temperature=300.990 | | Etotal =-14515.293 grad(E)=26.667 E(BOND)=1873.281 E(ANGL)=1461.218 | | E(DIHE)=2882.009 E(IMPR)=284.539 E(VDW )=885.684 E(ELEC)=-21977.380 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=62.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.457 E(kin)=34.034 temperature=1.950 | | Etotal =46.659 grad(E)=0.165 E(BOND)=31.654 E(ANGL)=25.207 | | E(DIHE)=9.848 E(IMPR)=14.253 E(VDW )=34.934 E(ELEC)=79.894 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=6.120 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9138.546 E(kin)=5269.371 temperature=301.978 | | Etotal =-14407.917 grad(E)=26.781 E(BOND)=1873.987 E(ANGL)=1462.841 | | E(DIHE)=2887.406 E(IMPR)=299.366 E(VDW )=817.678 E(ELEC)=-21827.775 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=64.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.271 E(kin)=38.897 temperature=2.229 | | Etotal =144.026 grad(E)=0.223 E(BOND)=32.261 E(ANGL)=28.639 | | E(DIHE)=9.560 E(IMPR)=26.047 E(VDW )=79.781 E(ELEC)=169.861 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=6.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9480.051 E(kin)=5272.351 temperature=302.149 | | Etotal =-14752.402 grad(E)=26.579 E(BOND)=1854.647 E(ANGL)=1477.662 | | E(DIHE)=2856.492 E(IMPR)=273.810 E(VDW )=876.937 E(ELEC)=-22165.923 | | E(HARM)=0.000 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=63.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9401.878 E(kin)=5253.285 temperature=301.056 | | Etotal =-14655.164 grad(E)=26.536 E(BOND)=1863.618 E(ANGL)=1439.154 | | E(DIHE)=2854.657 E(IMPR)=277.353 E(VDW )=969.203 E(ELEC)=-22138.894 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=68.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.957 E(kin)=35.996 temperature=2.063 | | Etotal =48.683 grad(E)=0.173 E(BOND)=28.668 E(ANGL)=25.288 | | E(DIHE)=5.681 E(IMPR)=13.107 E(VDW )=52.870 E(ELEC)=49.673 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=5.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9226.324 E(kin)=5264.009 temperature=301.671 | | Etotal =-14490.333 grad(E)=26.699 E(BOND)=1870.531 E(ANGL)=1454.945 | | E(DIHE)=2876.490 E(IMPR)=292.028 E(VDW )=868.187 E(ELEC)=-21931.481 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=66.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.611 E(kin)=38.705 temperature=2.218 | | Etotal =167.940 grad(E)=0.238 E(BOND)=31.491 E(ANGL)=29.743 | | E(DIHE)=17.607 E(IMPR)=24.844 E(VDW )=101.377 E(ELEC)=203.881 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9530.460 E(kin)=5222.240 temperature=299.277 | | Etotal =-14752.700 grad(E)=26.807 E(BOND)=1889.964 E(ANGL)=1432.741 | | E(DIHE)=2869.481 E(IMPR)=289.855 E(VDW )=1010.831 E(ELEC)=-22315.173 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=59.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9534.184 E(kin)=5240.801 temperature=300.341 | | Etotal =-14774.985 grad(E)=26.362 E(BOND)=1849.357 E(ANGL)=1438.478 | | E(DIHE)=2860.359 E(IMPR)=277.639 E(VDW )=969.109 E(ELEC)=-22245.653 | | E(HARM)=0.000 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=62.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.628 E(kin)=36.924 temperature=2.116 | | Etotal =34.073 grad(E)=0.219 E(BOND)=27.821 E(ANGL)=23.256 | | E(DIHE)=6.580 E(IMPR)=7.795 E(VDW )=64.241 E(ELEC)=65.165 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9303.289 E(kin)=5258.207 temperature=301.338 | | Etotal =-14561.496 grad(E)=26.615 E(BOND)=1865.237 E(ANGL)=1450.829 | | E(DIHE)=2872.457 E(IMPR)=288.431 E(VDW )=893.417 E(ELEC)=-22010.024 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=65.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.644 E(kin)=39.565 temperature=2.267 | | Etotal =191.404 grad(E)=0.275 E(BOND)=31.958 E(ANGL)=29.147 | | E(DIHE)=17.092 E(IMPR)=22.736 E(VDW )=103.196 E(ELEC)=225.265 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.00755 0.01878 0.01696 ang. mom. [amu A/ps] :-301661.27173 240399.57439 197041.23630 kin. ener. [Kcal/mol] : 0.24395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-9845.494 E(kin)=4803.207 temperature=275.263 | | Etotal =-14648.701 grad(E)=26.988 E(BOND)=1860.257 E(ANGL)=1476.881 | | E(DIHE)=2869.481 E(IMPR)=379.421 E(VDW )=1010.831 E(ELEC)=-22315.173 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=59.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10394.086 E(kin)=4821.201 temperature=276.294 | | Etotal =-15215.287 grad(E)=25.901 E(BOND)=1781.207 E(ANGL)=1422.352 | | E(DIHE)=2857.256 E(IMPR)=269.605 E(VDW )=998.342 E(ELEC)=-22618.084 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=66.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10184.679 E(kin)=4865.972 temperature=278.860 | | Etotal =-15050.651 grad(E)=26.175 E(BOND)=1815.802 E(ANGL)=1405.178 | | E(DIHE)=2859.990 E(IMPR)=286.089 E(VDW )=989.864 E(ELEC)=-22481.526 | | E(HARM)=0.000 E(CDIH)=10.891 E(NCS )=0.000 E(NOE )=63.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.712 E(kin)=42.811 temperature=2.453 | | Etotal =152.775 grad(E)=0.289 E(BOND)=37.321 E(ANGL)=39.490 | | E(DIHE)=4.441 E(IMPR)=18.257 E(VDW )=14.749 E(ELEC)=82.456 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10526.125 E(kin)=4817.145 temperature=276.062 | | Etotal =-15343.270 grad(E)=25.434 E(BOND)=1814.970 E(ANGL)=1379.986 | | E(DIHE)=2855.142 E(IMPR)=262.379 E(VDW )=994.156 E(ELEC)=-22723.410 | | E(HARM)=0.000 E(CDIH)=10.891 E(NCS )=0.000 E(NOE )=62.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10446.307 E(kin)=4814.314 temperature=275.899 | | Etotal =-15260.620 grad(E)=25.775 E(BOND)=1789.963 E(ANGL)=1358.359 | | E(DIHE)=2860.349 E(IMPR)=270.598 E(VDW )=1033.144 E(ELEC)=-22656.501 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=71.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.866 E(kin)=30.518 temperature=1.749 | | Etotal =51.017 grad(E)=0.272 E(BOND)=35.704 E(ANGL)=38.646 | | E(DIHE)=5.161 E(IMPR)=10.586 E(VDW )=38.767 E(ELEC)=36.518 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=3.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10315.493 E(kin)=4840.143 temperature=277.380 | | Etotal =-15155.636 grad(E)=25.975 E(BOND)=1802.882 E(ANGL)=1381.768 | | E(DIHE)=2860.169 E(IMPR)=278.344 E(VDW )=1011.504 E(ELEC)=-22569.013 | | E(HARM)=0.000 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=67.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.575 E(kin)=45.268 temperature=2.594 | | Etotal =154.897 grad(E)=0.345 E(BOND)=38.739 E(ANGL)=45.546 | | E(DIHE)=4.818 E(IMPR)=16.813 E(VDW )=36.448 E(ELEC)=108.260 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=5.543 | | 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 719383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10610.117 E(kin)=4836.893 temperature=277.193 | | Etotal =-15447.010 grad(E)=24.993 E(BOND)=1776.780 E(ANGL)=1315.321 | | E(DIHE)=2856.839 E(IMPR)=262.995 E(VDW )=1007.840 E(ELEC)=-22746.507 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=70.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10577.801 E(kin)=4808.533 temperature=275.568 | | Etotal =-15386.334 grad(E)=25.577 E(BOND)=1772.808 E(ANGL)=1335.917 | | E(DIHE)=2859.325 E(IMPR)=270.802 E(VDW )=1017.842 E(ELEC)=-22721.355 | | E(HARM)=0.000 E(CDIH)=10.443 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.992 E(kin)=33.588 temperature=1.925 | | Etotal =43.846 grad(E)=0.279 E(BOND)=32.081 E(ANGL)=33.683 | | E(DIHE)=9.422 E(IMPR)=8.602 E(VDW )=17.089 E(ELEC)=51.960 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10402.929 E(kin)=4829.606 temperature=276.776 | | Etotal =-15232.535 grad(E)=25.842 E(BOND)=1792.858 E(ANGL)=1366.485 | | E(DIHE)=2859.888 E(IMPR)=275.830 E(VDW )=1013.617 E(ELEC)=-22619.794 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=67.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.616 E(kin)=44.319 temperature=2.540 | | Etotal =168.711 grad(E)=0.375 E(BOND)=39.301 E(ANGL)=47.206 | | E(DIHE)=6.725 E(IMPR)=15.025 E(VDW )=31.495 E(ELEC)=117.775 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=5.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10606.702 E(kin)=4823.071 temperature=276.401 | | Etotal =-15429.773 grad(E)=25.434 E(BOND)=1840.936 E(ANGL)=1291.515 | | E(DIHE)=2858.665 E(IMPR)=260.124 E(VDW )=1081.886 E(ELEC)=-22865.489 | | E(HARM)=0.000 E(CDIH)=12.023 E(NCS )=0.000 E(NOE )=90.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10589.202 E(kin)=4799.222 temperature=275.035 | | Etotal =-15388.423 grad(E)=25.600 E(BOND)=1780.570 E(ANGL)=1331.410 | | E(DIHE)=2863.172 E(IMPR)=270.407 E(VDW )=1089.227 E(ELEC)=-22807.495 | | E(HARM)=0.000 E(CDIH)=14.757 E(NCS )=0.000 E(NOE )=69.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.024 E(kin)=31.933 temperature=1.830 | | Etotal =35.860 grad(E)=0.285 E(BOND)=30.652 E(ANGL)=26.104 | | E(DIHE)=7.018 E(IMPR)=9.858 E(VDW )=42.466 E(ELEC)=71.076 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=8.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10449.497 E(kin)=4822.010 temperature=276.340 | | Etotal =-15271.507 grad(E)=25.782 E(BOND)=1789.786 E(ANGL)=1357.716 | | E(DIHE)=2860.709 E(IMPR)=274.474 E(VDW )=1032.519 E(ELEC)=-22666.719 | | E(HARM)=0.000 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=68.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.042 E(kin)=43.603 temperature=2.499 | | Etotal =161.943 grad(E)=0.370 E(BOND)=37.704 E(ANGL)=45.522 | | E(DIHE)=6.946 E(IMPR)=14.111 E(VDW )=47.610 E(ELEC)=135.174 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=6.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.00729 0.00519 0.00297 ang. mom. [amu A/ps] : 37289.96128-319427.34227-184222.00983 kin. ener. [Kcal/mol] : 0.03109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-10975.999 E(kin)=4361.646 temperature=249.958 | | Etotal =-15337.644 grad(E)=25.761 E(BOND)=1811.529 E(ANGL)=1331.116 | | E(DIHE)=2858.665 E(IMPR)=342.059 E(VDW )=1081.886 E(ELEC)=-22865.489 | | E(HARM)=0.000 E(CDIH)=12.023 E(NCS )=0.000 E(NOE )=90.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11447.125 E(kin)=4381.019 temperature=251.068 | | Etotal =-15828.144 grad(E)=24.906 E(BOND)=1700.853 E(ANGL)=1250.187 | | E(DIHE)=2862.912 E(IMPR)=269.103 E(VDW )=1128.122 E(ELEC)=-23112.410 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=65.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11269.622 E(kin)=4420.369 temperature=253.323 | | Etotal =-15689.991 grad(E)=24.992 E(BOND)=1716.965 E(ANGL)=1263.629 | | E(DIHE)=2865.392 E(IMPR)=275.763 E(VDW )=1114.408 E(ELEC)=-23007.912 | | E(HARM)=0.000 E(CDIH)=11.926 E(NCS )=0.000 E(NOE )=69.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.728 E(kin)=43.937 temperature=2.518 | | Etotal =129.426 grad(E)=0.362 E(BOND)=49.015 E(ANGL)=26.425 | | E(DIHE)=5.002 E(IMPR)=17.364 E(VDW )=13.457 E(ELEC)=97.135 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=8.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11589.646 E(kin)=4385.429 temperature=251.321 | | Etotal =-15975.075 grad(E)=24.469 E(BOND)=1643.902 E(ANGL)=1212.984 | | E(DIHE)=2855.844 E(IMPR)=270.259 E(VDW )=1149.832 E(ELEC)=-23189.975 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=72.316 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11528.156 E(kin)=4379.574 temperature=250.985 | | Etotal =-15907.730 grad(E)=24.630 E(BOND)=1688.117 E(ANGL)=1232.729 | | E(DIHE)=2855.312 E(IMPR)=265.063 E(VDW )=1168.006 E(ELEC)=-23194.353 | | E(HARM)=0.000 E(CDIH)=9.698 E(NCS )=0.000 E(NOE )=67.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.346 E(kin)=25.784 temperature=1.478 | | Etotal =33.890 grad(E)=0.137 E(BOND)=43.456 E(ANGL)=22.673 | | E(DIHE)=6.080 E(IMPR)=11.115 E(VDW )=31.675 E(ELEC)=45.879 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=6.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11398.889 E(kin)=4399.972 temperature=252.154 | | Etotal =-15798.861 grad(E)=24.811 E(BOND)=1702.541 E(ANGL)=1248.179 | | E(DIHE)=2860.352 E(IMPR)=270.413 E(VDW )=1141.207 E(ELEC)=-23101.133 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=68.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.931 E(kin)=41.397 temperature=2.372 | | Etotal =144.231 grad(E)=0.328 E(BOND)=48.513 E(ANGL)=29.067 | | E(DIHE)=7.510 E(IMPR)=15.529 E(VDW )=36.199 E(ELEC)=120.250 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11587.732 E(kin)=4328.954 temperature=248.084 | | Etotal =-15916.686 grad(E)=24.810 E(BOND)=1676.189 E(ANGL)=1270.310 | | E(DIHE)=2861.491 E(IMPR)=263.368 E(VDW )=1094.707 E(ELEC)=-23151.634 | | E(HARM)=0.000 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=55.038 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11610.032 E(kin)=4361.088 temperature=249.926 | | Etotal =-15971.120 grad(E)=24.533 E(BOND)=1680.410 E(ANGL)=1226.631 | | E(DIHE)=2860.462 E(IMPR)=268.734 E(VDW )=1141.671 E(ELEC)=-23227.402 | | E(HARM)=0.000 E(CDIH)=10.209 E(NCS )=0.000 E(NOE )=68.166 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.184 E(kin)=24.054 temperature=1.378 | | Etotal =26.390 grad(E)=0.145 E(BOND)=41.907 E(ANGL)=21.682 | | E(DIHE)=3.724 E(IMPR)=8.768 E(VDW )=22.549 E(ELEC)=44.372 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11469.270 E(kin)=4387.010 temperature=251.411 | | Etotal =-15856.280 grad(E)=24.718 E(BOND)=1695.164 E(ANGL)=1240.996 | | E(DIHE)=2860.389 E(IMPR)=269.854 E(VDW )=1141.362 E(ELEC)=-23143.223 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=68.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.579 E(kin)=40.882 temperature=2.343 | | Etotal =143.856 grad(E)=0.310 E(BOND)=47.574 E(ANGL)=28.690 | | E(DIHE)=6.498 E(IMPR)=13.675 E(VDW )=32.297 E(ELEC)=117.641 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=7.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11661.830 E(kin)=4324.354 temperature=247.821 | | Etotal =-15986.184 grad(E)=24.637 E(BOND)=1654.161 E(ANGL)=1235.734 | | E(DIHE)=2861.198 E(IMPR)=286.206 E(VDW )=1075.250 E(ELEC)=-23176.622 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=69.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11657.384 E(kin)=4371.914 temperature=250.546 | | Etotal =-16029.297 grad(E)=24.406 E(BOND)=1675.362 E(ANGL)=1216.547 | | E(DIHE)=2861.125 E(IMPR)=267.114 E(VDW )=1091.292 E(ELEC)=-23213.613 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=61.480 | | 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)=32.370 E(kin)=30.298 temperature=1.736 | | Etotal =34.203 grad(E)=0.243 E(BOND)=42.956 E(ANGL)=25.081 | | E(DIHE)=6.107 E(IMPR)=9.554 E(VDW )=15.340 E(ELEC)=39.564 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=4.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11516.298 E(kin)=4383.236 temperature=251.195 | | Etotal =-15899.535 grad(E)=24.640 E(BOND)=1690.214 E(ANGL)=1234.884 | | E(DIHE)=2860.573 E(IMPR)=269.169 E(VDW )=1128.844 E(ELEC)=-23160.820 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=66.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.715 E(kin)=39.060 temperature=2.238 | | Etotal =146.377 grad(E)=0.324 E(BOND)=47.247 E(ANGL)=29.777 | | E(DIHE)=6.410 E(IMPR)=12.825 E(VDW )=36.211 E(ELEC)=108.166 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.02845 -0.00222 0.00980 ang. mom. [amu A/ps] :-148977.45227 -56725.06170 176776.94064 kin. ener. [Kcal/mol] : 0.31847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-11911.544 E(kin)=3972.510 temperature=227.657 | | Etotal =-15884.054 grad(E)=25.279 E(BOND)=1629.668 E(ANGL)=1275.845 | | E(DIHE)=2861.198 E(IMPR)=372.719 E(VDW )=1075.250 E(ELEC)=-23176.622 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=69.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12480.186 E(kin)=3937.345 temperature=225.642 | | Etotal =-16417.531 grad(E)=24.002 E(BOND)=1585.593 E(ANGL)=1144.204 | | E(DIHE)=2864.340 E(IMPR)=254.633 E(VDW )=1149.540 E(ELEC)=-23486.262 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=60.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12278.514 E(kin)=3994.672 temperature=228.927 | | Etotal =-16273.187 grad(E)=24.192 E(BOND)=1603.014 E(ANGL)=1142.581 | | E(DIHE)=2866.966 E(IMPR)=274.393 E(VDW )=1115.622 E(ELEC)=-23349.903 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=62.205 | | 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 50 steps ----------------------- | E(kin)+E(total)=166.355 E(kin)=42.172 temperature=2.417 | | Etotal =132.892 grad(E)=0.304 E(BOND)=26.388 E(ANGL)=37.401 | | E(DIHE)=5.275 E(IMPR)=17.449 E(VDW )=19.083 E(ELEC)=105.856 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12636.856 E(kin)=3986.361 temperature=228.451 | | Etotal =-16623.217 grad(E)=23.443 E(BOND)=1529.360 E(ANGL)=1083.356 | | E(DIHE)=2861.190 E(IMPR)=243.325 E(VDW )=1208.130 E(ELEC)=-23623.000 | | E(HARM)=0.000 E(CDIH)=9.031 E(NCS )=0.000 E(NOE )=65.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12574.587 E(kin)=3945.839 temperature=226.129 | | Etotal =-16520.427 grad(E)=23.763 E(BOND)=1584.747 E(ANGL)=1113.170 | | E(DIHE)=2862.509 E(IMPR)=252.414 E(VDW )=1222.511 E(ELEC)=-23632.288 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=66.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.124 E(kin)=26.023 temperature=1.491 | | Etotal =42.337 grad(E)=0.210 E(BOND)=26.354 E(ANGL)=21.350 | | E(DIHE)=5.571 E(IMPR)=7.251 E(VDW )=33.860 E(ELEC)=56.457 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=4.427 | | 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)=-12426.551 E(kin)=3970.256 temperature=227.528 | | Etotal =-16396.807 grad(E)=23.977 E(BOND)=1593.881 E(ANGL)=1127.875 | | E(DIHE)=2864.737 E(IMPR)=263.404 E(VDW )=1169.067 E(ELEC)=-23491.096 | | E(HARM)=0.000 E(CDIH)=10.865 E(NCS )=0.000 E(NOE )=64.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.199 E(kin)=42.708 temperature=2.448 | | Etotal =158.140 grad(E)=0.338 E(BOND)=27.908 E(ANGL)=33.817 | | E(DIHE)=5.865 E(IMPR)=17.300 E(VDW )=60.097 E(ELEC)=164.717 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=5.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12624.393 E(kin)=3975.943 temperature=227.854 | | Etotal =-16600.336 grad(E)=23.546 E(BOND)=1550.441 E(ANGL)=1079.859 | | E(DIHE)=2849.822 E(IMPR)=245.824 E(VDW )=1335.794 E(ELEC)=-23734.762 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=65.883 | | 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)=-12662.736 E(kin)=3924.358 temperature=224.898 | | Etotal =-16587.094 grad(E)=23.668 E(BOND)=1577.268 E(ANGL)=1104.632 | | E(DIHE)=2855.321 E(IMPR)=245.261 E(VDW )=1288.284 E(ELEC)=-23730.554 | | E(HARM)=0.000 E(CDIH)=9.054 E(NCS )=0.000 E(NOE )=63.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.747 E(kin)=27.570 temperature=1.580 | | Etotal =35.462 grad(E)=0.206 E(BOND)=26.219 E(ANGL)=23.084 | | E(DIHE)=3.018 E(IMPR)=6.856 E(VDW )=58.980 E(ELEC)=53.295 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12505.279 E(kin)=3954.957 temperature=226.651 | | Etotal =-16460.236 grad(E)=23.874 E(BOND)=1588.343 E(ANGL)=1120.128 | | E(DIHE)=2861.598 E(IMPR)=257.356 E(VDW )=1208.806 E(ELEC)=-23570.915 | | E(HARM)=0.000 E(CDIH)=10.261 E(NCS )=0.000 E(NOE )=64.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.198 E(kin)=44.017 temperature=2.523 | | Etotal =158.549 grad(E)=0.334 E(BOND)=28.456 E(ANGL)=32.559 | | E(DIHE)=6.758 E(IMPR)=16.981 E(VDW )=82.011 E(ELEC)=178.261 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12723.895 E(kin)=3922.345 temperature=224.782 | | Etotal =-16646.240 grad(E)=23.619 E(BOND)=1543.843 E(ANGL)=1114.906 | | E(DIHE)=2865.683 E(IMPR)=257.026 E(VDW )=1234.509 E(ELEC)=-23743.086 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=72.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12668.101 E(kin)=3937.671 temperature=225.661 | | Etotal =-16605.773 grad(E)=23.642 E(BOND)=1589.751 E(ANGL)=1101.711 | | E(DIHE)=2858.037 E(IMPR)=244.341 E(VDW )=1277.483 E(ELEC)=-23748.906 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=64.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.377 E(kin)=24.432 temperature=1.400 | | Etotal =37.146 grad(E)=0.181 E(BOND)=27.933 E(ANGL)=15.614 | | E(DIHE)=5.423 E(IMPR)=11.462 E(VDW )=20.120 E(ELEC)=31.279 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=3.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12545.985 E(kin)=3950.635 temperature=226.404 | | Etotal =-16496.620 grad(E)=23.816 E(BOND)=1588.695 E(ANGL)=1115.523 | | E(DIHE)=2860.708 E(IMPR)=254.102 E(VDW )=1225.975 E(ELEC)=-23615.413 | | E(HARM)=0.000 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=64.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.245 E(kin)=40.723 temperature=2.334 | | Etotal =152.216 grad(E)=0.319 E(BOND)=28.332 E(ANGL)=30.325 | | E(DIHE)=6.632 E(IMPR)=16.759 E(VDW )=77.652 E(ELEC)=173.255 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.784 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.00996 -0.00630 -0.00485 ang. mom. [amu A/ps] :-150052.76109 244085.44137 69266.44517 kin. ener. [Kcal/mol] : 0.05685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-13087.725 E(kin)=3524.773 temperature=201.998 | | Etotal =-16612.498 grad(E)=23.783 E(BOND)=1520.755 E(ANGL)=1152.607 | | E(DIHE)=2865.683 E(IMPR)=276.153 E(VDW )=1234.509 E(ELEC)=-23743.086 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=72.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13536.210 E(kin)=3501.487 temperature=200.664 | | Etotal =-17037.697 grad(E)=22.697 E(BOND)=1479.537 E(ANGL)=1042.790 | | E(DIHE)=2844.001 E(IMPR)=231.366 E(VDW )=1329.321 E(ELEC)=-24034.801 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=61.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13349.607 E(kin)=3544.152 temperature=203.109 | | Etotal =-16893.758 grad(E)=22.946 E(BOND)=1536.750 E(ANGL)=1036.178 | | E(DIHE)=2856.034 E(IMPR)=237.966 E(VDW )=1256.661 E(ELEC)=-23889.596 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=63.955 | | 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)=134.303 E(kin)=26.941 temperature=1.544 | | Etotal =120.746 grad(E)=0.295 E(BOND)=42.430 E(ANGL)=31.906 | | E(DIHE)=4.562 E(IMPR)=12.198 E(VDW )=60.883 E(ELEC)=138.391 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13666.049 E(kin)=3482.426 temperature=199.571 | | Etotal =-17148.475 grad(E)=22.590 E(BOND)=1466.103 E(ANGL)=988.030 | | E(DIHE)=2865.272 E(IMPR)=233.755 E(VDW )=1310.894 E(ELEC)=-24085.166 | | E(HARM)=0.000 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=61.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13613.512 E(kin)=3505.134 temperature=200.873 | | Etotal =-17118.646 grad(E)=22.553 E(BOND)=1508.073 E(ANGL)=1008.956 | | E(DIHE)=2852.014 E(IMPR)=229.066 E(VDW )=1299.727 E(ELEC)=-24086.310 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=61.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.967 E(kin)=23.570 temperature=1.351 | | Etotal =37.438 grad(E)=0.167 E(BOND)=38.971 E(ANGL)=18.365 | | E(DIHE)=5.098 E(IMPR)=10.471 E(VDW )=12.429 E(ELEC)=43.857 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13481.559 E(kin)=3524.643 temperature=201.991 | | Etotal =-17006.202 grad(E)=22.750 E(BOND)=1522.411 E(ANGL)=1022.567 | | E(DIHE)=2854.024 E(IMPR)=233.516 E(VDW )=1278.194 E(ELEC)=-23987.953 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=62.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.551 E(kin)=31.957 temperature=1.831 | | Etotal =143.646 grad(E)=0.310 E(BOND)=43.187 E(ANGL)=29.375 | | E(DIHE)=5.239 E(IMPR)=12.208 E(VDW )=48.932 E(ELEC)=142.168 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13683.621 E(kin)=3528.383 temperature=202.205 | | Etotal =-17212.004 grad(E)=22.348 E(BOND)=1463.320 E(ANGL)=1010.679 | | E(DIHE)=2851.379 E(IMPR)=213.516 E(VDW )=1322.050 E(ELEC)=-24141.358 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=58.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13669.868 E(kin)=3493.028 temperature=200.179 | | Etotal =-17162.896 grad(E)=22.484 E(BOND)=1505.097 E(ANGL)=1003.981 | | E(DIHE)=2853.981 E(IMPR)=225.380 E(VDW )=1346.649 E(ELEC)=-24167.785 | | E(HARM)=0.000 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=60.497 | | 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)=11.468 E(kin)=23.086 temperature=1.323 | | Etotal =25.810 grad(E)=0.192 E(BOND)=47.880 E(ANGL)=17.941 | | E(DIHE)=4.822 E(IMPR)=6.187 E(VDW )=21.453 E(ELEC)=41.886 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=7.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13544.329 E(kin)=3514.105 temperature=201.387 | | Etotal =-17058.434 grad(E)=22.661 E(BOND)=1516.640 E(ANGL)=1016.372 | | E(DIHE)=2854.010 E(IMPR)=230.804 E(VDW )=1301.012 E(ELEC)=-24047.897 | | E(HARM)=0.000 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=61.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.168 E(kin)=32.873 temperature=1.884 | | Etotal =139.407 grad(E)=0.303 E(BOND)=45.544 E(ANGL)=27.556 | | E(DIHE)=5.104 E(IMPR)=11.261 E(VDW )=52.829 E(ELEC)=145.760 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=5.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13675.571 E(kin)=3485.192 temperature=199.730 | | Etotal =-17160.764 grad(E)=22.513 E(BOND)=1436.430 E(ANGL)=1034.540 | | E(DIHE)=2836.993 E(IMPR)=262.344 E(VDW )=1345.479 E(ELEC)=-24148.264 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=62.116 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13686.682 E(kin)=3488.047 temperature=199.894 | | Etotal =-17174.729 grad(E)=22.444 E(BOND)=1498.162 E(ANGL)=1001.093 | | E(DIHE)=2846.566 E(IMPR)=230.733 E(VDW )=1332.863 E(ELEC)=-24157.550 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=63.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.219 E(kin)=19.307 temperature=1.106 | | Etotal =22.134 grad(E)=0.149 E(BOND)=42.877 E(ANGL)=21.329 | | E(DIHE)=4.697 E(IMPR)=12.530 E(VDW )=9.451 E(ELEC)=32.555 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=4.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13579.917 E(kin)=3507.590 temperature=201.014 | | Etotal =-17087.507 grad(E)=22.607 E(BOND)=1512.021 E(ANGL)=1012.552 | | E(DIHE)=2852.149 E(IMPR)=230.786 E(VDW )=1308.975 E(ELEC)=-24075.310 | | E(HARM)=0.000 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=62.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.703 E(kin)=32.109 temperature=1.840 | | Etotal =131.279 grad(E)=0.289 E(BOND)=45.599 E(ANGL)=26.963 | | E(DIHE)=5.953 E(IMPR)=11.592 E(VDW )=48.018 E(ELEC)=135.845 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=5.120 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.02071 0.00386 -0.00544 ang. mom. [amu A/ps] : 14590.35825 205986.34629 -92661.61213 kin. ener. [Kcal/mol] : 0.16549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-14111.796 E(kin)=3023.916 temperature=173.295 | | Etotal =-17135.712 grad(E)=22.587 E(BOND)=1415.275 E(ANGL)=1070.633 | | E(DIHE)=2836.993 E(IMPR)=272.457 E(VDW )=1345.479 E(ELEC)=-24148.264 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=62.116 | | 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 737713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14576.784 E(kin)=3069.098 temperature=175.884 | | Etotal =-17645.883 grad(E)=21.144 E(BOND)=1372.258 E(ANGL)=943.184 | | E(DIHE)=2850.285 E(IMPR)=216.390 E(VDW )=1329.699 E(ELEC)=-24423.073 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=58.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14393.304 E(kin)=3110.633 temperature=178.265 | | Etotal =-17503.937 grad(E)=21.533 E(BOND)=1419.145 E(ANGL)=944.012 | | E(DIHE)=2848.154 E(IMPR)=224.278 E(VDW )=1317.536 E(ELEC)=-24327.238 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=61.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.508 E(kin)=31.981 temperature=1.833 | | Etotal =125.002 grad(E)=0.295 E(BOND)=39.255 E(ANGL)=27.309 | | E(DIHE)=5.686 E(IMPR)=10.368 E(VDW )=25.422 E(ELEC)=79.947 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14679.148 E(kin)=3028.368 temperature=173.550 | | Etotal =-17707.515 grad(E)=21.360 E(BOND)=1377.672 E(ANGL)=919.079 | | E(DIHE)=2854.253 E(IMPR)=219.117 E(VDW )=1428.505 E(ELEC)=-24574.294 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=60.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14647.918 E(kin)=3065.780 temperature=175.694 | | Etotal =-17713.697 grad(E)=21.134 E(BOND)=1396.924 E(ANGL)=911.488 | | E(DIHE)=2856.139 E(IMPR)=215.248 E(VDW )=1372.000 E(ELEC)=-24535.679 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=60.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.477 E(kin)=19.637 temperature=1.125 | | Etotal =33.555 grad(E)=0.138 E(BOND)=37.434 E(ANGL)=14.832 | | E(DIHE)=4.766 E(IMPR)=5.792 E(VDW )=35.446 E(ELEC)=66.176 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=4.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14520.611 E(kin)=3088.206 temperature=176.979 | | Etotal =-17608.817 grad(E)=21.333 E(BOND)=1408.034 E(ANGL)=927.750 | | E(DIHE)=2852.146 E(IMPR)=219.763 E(VDW )=1344.768 E(ELEC)=-24431.459 | | E(HARM)=0.000 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=61.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.706 E(kin)=34.745 temperature=1.991 | | Etotal =139.196 grad(E)=0.304 E(BOND)=39.932 E(ANGL)=27.338 | | E(DIHE)=6.592 E(IMPR)=9.535 E(VDW )=41.145 E(ELEC)=127.465 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=4.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14715.345 E(kin)=3066.199 temperature=175.718 | | Etotal =-17781.544 grad(E)=21.141 E(BOND)=1354.123 E(ANGL)=921.584 | | E(DIHE)=2841.382 E(IMPR)=204.688 E(VDW )=1388.506 E(ELEC)=-24559.595 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=57.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14691.378 E(kin)=3058.983 temperature=175.305 | | Etotal =-17750.361 grad(E)=21.026 E(BOND)=1395.693 E(ANGL)=907.252 | | E(DIHE)=2847.605 E(IMPR)=204.825 E(VDW )=1401.475 E(ELEC)=-24578.340 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=63.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.485 E(kin)=15.557 temperature=0.892 | | Etotal =19.049 grad(E)=0.139 E(BOND)=38.930 E(ANGL)=13.136 | | E(DIHE)=3.342 E(IMPR)=5.331 E(VDW )=10.417 E(ELEC)=38.071 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=3.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14577.533 E(kin)=3078.465 temperature=176.421 | | Etotal =-17655.998 grad(E)=21.231 E(BOND)=1403.921 E(ANGL)=920.917 | | E(DIHE)=2850.632 E(IMPR)=214.783 E(VDW )=1363.670 E(ELEC)=-24480.419 | | E(HARM)=0.000 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=61.830 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.512 E(kin)=32.791 temperature=1.879 | | Etotal =132.250 grad(E)=0.299 E(BOND)=40.026 E(ANGL)=25.478 | | E(DIHE)=6.106 E(IMPR)=10.939 E(VDW )=43.352 E(ELEC)=126.921 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=3.981 | | 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 741495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14749.918 E(kin)=3063.748 temperature=175.578 | | Etotal =-17813.666 grad(E)=20.932 E(BOND)=1358.721 E(ANGL)=868.044 | | E(DIHE)=2855.378 E(IMPR)=212.291 E(VDW )=1371.246 E(ELEC)=-24558.088 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=71.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14710.290 E(kin)=3057.745 temperature=175.234 | | Etotal =-17768.035 grad(E)=21.005 E(BOND)=1390.756 E(ANGL)=912.211 | | E(DIHE)=2850.129 E(IMPR)=203.332 E(VDW )=1388.118 E(ELEC)=-24579.982 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=59.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.662 E(kin)=19.058 temperature=1.092 | | Etotal =28.057 grad(E)=0.143 E(BOND)=37.899 E(ANGL)=16.044 | | E(DIHE)=5.087 E(IMPR)=6.606 E(VDW )=9.463 E(ELEC)=34.355 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=4.892 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14610.722 E(kin)=3073.285 temperature=176.124 | | Etotal =-17684.007 grad(E)=21.174 E(BOND)=1400.630 E(ANGL)=918.741 | | E(DIHE)=2850.506 E(IMPR)=211.920 E(VDW )=1369.782 E(ELEC)=-24505.310 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=61.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.262 E(kin)=31.269 temperature=1.792 | | Etotal =125.172 grad(E)=0.286 E(BOND)=39.914 E(ANGL)=23.778 | | E(DIHE)=5.872 E(IMPR)=11.192 E(VDW )=39.294 E(ELEC)=119.312 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.00066 0.00072 0.00628 ang. mom. [amu A/ps] : 19951.95129 -71782.51135 -93313.19719 kin. ener. [Kcal/mol] : 0.01411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-15132.872 E(kin)=2651.684 temperature=151.963 | | Etotal =-17784.555 grad(E)=21.064 E(BOND)=1347.839 E(ANGL)=898.459 | | E(DIHE)=2855.378 E(IMPR)=221.868 E(VDW )=1371.246 E(ELEC)=-24558.088 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=71.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15618.122 E(kin)=2660.073 temperature=152.444 | | Etotal =-18278.196 grad(E)=19.677 E(BOND)=1261.881 E(ANGL)=835.233 | | E(DIHE)=2849.256 E(IMPR)=192.704 E(VDW )=1500.511 E(ELEC)=-24980.241 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=54.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15439.940 E(kin)=2676.709 temperature=153.397 | | Etotal =-18116.650 grad(E)=20.053 E(BOND)=1317.155 E(ANGL)=845.422 | | E(DIHE)=2856.375 E(IMPR)=192.307 E(VDW )=1408.110 E(ELEC)=-24803.406 | | E(HARM)=0.000 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=57.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.918 E(kin)=34.764 temperature=1.992 | | Etotal =121.533 grad(E)=0.342 E(BOND)=35.591 E(ANGL)=22.485 | | E(DIHE)=4.605 E(IMPR)=10.138 E(VDW )=51.970 E(ELEC)=129.607 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=3.681 | | 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 743271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15688.328 E(kin)=2628.279 temperature=150.622 | | Etotal =-18316.607 grad(E)=19.508 E(BOND)=1278.203 E(ANGL)=815.893 | | E(DIHE)=2852.526 E(IMPR)=186.502 E(VDW )=1558.425 E(ELEC)=-25076.066 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=61.267 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15651.545 E(kin)=2625.130 temperature=150.441 | | Etotal =-18276.675 grad(E)=19.657 E(BOND)=1306.238 E(ANGL)=809.904 | | E(DIHE)=2851.055 E(IMPR)=192.730 E(VDW )=1539.948 E(ELEC)=-25046.155 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=62.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.362 E(kin)=18.013 temperature=1.032 | | Etotal =26.172 grad(E)=0.175 E(BOND)=32.690 E(ANGL)=17.030 | | E(DIHE)=2.279 E(IMPR)=7.098 E(VDW )=15.194 E(ELEC)=47.468 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15545.743 E(kin)=2650.920 temperature=151.919 | | Etotal =-18196.662 grad(E)=19.855 E(BOND)=1311.696 E(ANGL)=827.663 | | E(DIHE)=2853.715 E(IMPR)=192.519 E(VDW )=1474.029 E(ELEC)=-24924.780 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=59.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.293 E(kin)=37.836 temperature=2.168 | | Etotal =118.868 grad(E)=0.336 E(BOND)=34.605 E(ANGL)=26.706 | | E(DIHE)=4.503 E(IMPR)=8.753 E(VDW )=76.231 E(ELEC)=155.747 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15732.109 E(kin)=2643.060 temperature=151.469 | | Etotal =-18375.169 grad(E)=19.408 E(BOND)=1254.348 E(ANGL)=793.627 | | E(DIHE)=2850.598 E(IMPR)=195.542 E(VDW )=1550.930 E(ELEC)=-25087.803 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=61.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15711.223 E(kin)=2623.295 temperature=150.336 | | Etotal =-18334.518 grad(E)=19.526 E(BOND)=1293.435 E(ANGL)=808.797 | | E(DIHE)=2848.575 E(IMPR)=185.570 E(VDW )=1516.728 E(ELEC)=-25055.542 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=60.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.619 E(kin)=17.192 temperature=0.985 | | Etotal =18.985 grad(E)=0.157 E(BOND)=29.508 E(ANGL)=13.524 | | E(DIHE)=5.082 E(IMPR)=4.864 E(VDW )=22.628 E(ELEC)=39.522 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15600.903 E(kin)=2641.711 temperature=151.392 | | Etotal =-18242.614 grad(E)=19.746 E(BOND)=1305.609 E(ANGL)=821.374 | | E(DIHE)=2852.002 E(IMPR)=190.202 E(VDW )=1488.262 E(ELEC)=-24968.368 | | E(HARM)=0.000 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=60.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.120 E(kin)=34.964 temperature=2.004 | | Etotal =117.316 grad(E)=0.328 E(BOND)=34.098 E(ANGL)=24.810 | | E(DIHE)=5.291 E(IMPR)=8.348 E(VDW )=66.708 E(ELEC)=143.150 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=4.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15755.682 E(kin)=2642.440 temperature=151.433 | | Etotal =-18398.121 grad(E)=19.283 E(BOND)=1241.161 E(ANGL)=803.470 | | E(DIHE)=2851.982 E(IMPR)=187.256 E(VDW )=1444.278 E(ELEC)=-24999.094 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=64.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15727.978 E(kin)=2620.278 temperature=150.163 | | Etotal =-18348.255 grad(E)=19.491 E(BOND)=1289.691 E(ANGL)=811.746 | | E(DIHE)=2850.014 E(IMPR)=185.895 E(VDW )=1518.489 E(ELEC)=-25068.483 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=57.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.617 E(kin)=21.417 temperature=1.227 | | Etotal =28.499 grad(E)=0.195 E(BOND)=28.471 E(ANGL)=15.544 | | E(DIHE)=4.884 E(IMPR)=7.322 E(VDW )=27.234 E(ELEC)=35.201 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15632.672 E(kin)=2636.353 temperature=151.085 | | Etotal =-18269.025 grad(E)=19.682 E(BOND)=1301.630 E(ANGL)=818.967 | | E(DIHE)=2851.505 E(IMPR)=189.125 E(VDW )=1495.819 E(ELEC)=-24993.397 | | E(HARM)=0.000 E(CDIH)=7.713 E(NCS )=0.000 E(NOE )=59.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.687 E(kin)=33.432 temperature=1.916 | | Etotal =112.329 grad(E)=0.320 E(BOND)=33.499 E(ANGL)=23.226 | | E(DIHE)=5.263 E(IMPR)=8.316 E(VDW )=60.780 E(ELEC)=132.507 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.02977 -0.00454 -0.00340 ang. mom. [amu A/ps] : 71415.92929 95281.97942 -83366.09567 kin. ener. [Kcal/mol] : 0.32117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-16186.133 E(kin)=2176.072 temperature=124.707 | | Etotal =-18362.206 grad(E)=19.482 E(BOND)=1241.161 E(ANGL)=833.169 | | E(DIHE)=2851.982 E(IMPR)=193.473 E(VDW )=1444.278 E(ELEC)=-24999.094 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=64.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16579.997 E(kin)=2204.928 temperature=126.360 | | Etotal =-18784.925 grad(E)=18.237 E(BOND)=1179.251 E(ANGL)=716.694 | | E(DIHE)=2843.607 E(IMPR)=168.655 E(VDW )=1546.489 E(ELEC)=-25305.773 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=61.241 | | 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)=-16417.296 E(kin)=2229.748 temperature=127.783 | | Etotal =-18647.044 grad(E)=18.407 E(BOND)=1227.747 E(ANGL)=727.967 | | E(DIHE)=2849.029 E(IMPR)=173.286 E(VDW )=1480.383 E(ELEC)=-25169.576 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=57.815 | | 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)=114.463 E(kin)=23.512 temperature=1.347 | | Etotal =100.899 grad(E)=0.287 E(BOND)=35.022 E(ANGL)=24.260 | | E(DIHE)=3.251 E(IMPR)=4.639 E(VDW )=27.772 E(ELEC)=89.513 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16720.911 E(kin)=2194.978 temperature=125.790 | | Etotal =-18915.889 grad(E)=17.641 E(BOND)=1191.155 E(ANGL)=689.225 | | E(DIHE)=2842.870 E(IMPR)=168.855 E(VDW )=1624.741 E(ELEC)=-25498.635 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=60.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16660.465 E(kin)=2197.831 temperature=125.954 | | Etotal =-18858.296 grad(E)=17.918 E(BOND)=1204.235 E(ANGL)=703.147 | | E(DIHE)=2842.627 E(IMPR)=168.434 E(VDW )=1582.151 E(ELEC)=-25427.084 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=61.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.339 E(kin)=17.162 temperature=0.984 | | Etotal =37.951 grad(E)=0.233 E(BOND)=28.345 E(ANGL)=12.924 | | E(DIHE)=3.155 E(IMPR)=5.730 E(VDW )=25.875 E(ELEC)=55.850 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=4.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16538.880 E(kin)=2213.789 temperature=126.868 | | Etotal =-18752.670 grad(E)=18.162 E(BOND)=1215.991 E(ANGL)=715.557 | | E(DIHE)=2845.828 E(IMPR)=170.860 E(VDW )=1531.267 E(ELEC)=-25298.330 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=59.568 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.427 E(kin)=26.045 temperature=1.493 | | Etotal =130.259 grad(E)=0.358 E(BOND)=33.959 E(ANGL)=23.061 | | E(DIHE)=4.529 E(IMPR)=5.750 E(VDW )=57.528 E(ELEC)=148.807 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=4.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16749.074 E(kin)=2211.523 temperature=126.738 | | Etotal =-18960.598 grad(E)=17.713 E(BOND)=1168.842 E(ANGL)=694.340 | | E(DIHE)=2862.342 E(IMPR)=165.217 E(VDW )=1663.308 E(ELEC)=-25576.479 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=55.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16743.052 E(kin)=2185.089 temperature=125.223 | | Etotal =-18928.141 grad(E)=17.790 E(BOND)=1197.650 E(ANGL)=688.044 | | E(DIHE)=2856.457 E(IMPR)=167.312 E(VDW )=1675.610 E(ELEC)=-25580.152 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=60.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.019 E(kin)=14.513 temperature=0.832 | | Etotal =16.141 grad(E)=0.196 E(BOND)=27.061 E(ANGL)=11.802 | | E(DIHE)=5.074 E(IMPR)=3.548 E(VDW )=18.492 E(ELEC)=28.075 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=2.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16606.938 E(kin)=2204.223 temperature=126.320 | | Etotal =-18811.160 grad(E)=18.038 E(BOND)=1209.877 E(ANGL)=706.386 | | E(DIHE)=2849.371 E(IMPR)=169.677 E(VDW )=1579.381 E(ELEC)=-25392.271 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=59.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.848 E(kin)=26.561 temperature=1.522 | | Etotal =135.058 grad(E)=0.359 E(BOND)=32.980 E(ANGL)=23.857 | | E(DIHE)=6.882 E(IMPR)=5.388 E(VDW )=83.368 E(ELEC)=180.762 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=3.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16774.729 E(kin)=2176.254 temperature=124.717 | | Etotal =-18950.983 grad(E)=17.681 E(BOND)=1185.044 E(ANGL)=689.569 | | E(DIHE)=2844.116 E(IMPR)=174.600 E(VDW )=1625.502 E(ELEC)=-25540.145 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=64.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16764.778 E(kin)=2183.386 temperature=125.126 | | Etotal =-18948.165 grad(E)=17.752 E(BOND)=1195.711 E(ANGL)=696.936 | | E(DIHE)=2852.044 E(IMPR)=168.211 E(VDW )=1618.504 E(ELEC)=-25543.820 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=56.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.504 E(kin)=12.224 temperature=0.701 | | Etotal =14.790 grad(E)=0.079 E(BOND)=25.280 E(ANGL)=10.379 | | E(DIHE)=5.679 E(IMPR)=5.419 E(VDW )=32.338 E(ELEC)=35.852 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16646.398 E(kin)=2199.014 temperature=126.021 | | Etotal =-18845.411 grad(E)=17.967 E(BOND)=1206.336 E(ANGL)=704.024 | | E(DIHE)=2850.039 E(IMPR)=169.311 E(VDW )=1589.162 E(ELEC)=-25430.158 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=59.229 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.606 E(kin)=25.453 temperature=1.459 | | Etotal =131.357 grad(E)=0.337 E(BOND)=31.830 E(ANGL)=21.692 | | E(DIHE)=6.702 E(IMPR)=5.433 E(VDW )=75.902 E(ELEC)=170.686 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=3.816 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.01649 0.00532 0.01975 ang. mom. [amu A/ps] : 43426.51807 -29893.15366 51670.55094 kin. ener. [Kcal/mol] : 0.24150 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-17185.583 E(kin)=1743.573 temperature=99.921 | | Etotal =-18929.156 grad(E)=17.789 E(BOND)=1185.044 E(ANGL)=711.396 | | E(DIHE)=2844.116 E(IMPR)=174.600 E(VDW )=1625.502 E(ELEC)=-25540.145 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=64.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17617.635 E(kin)=1779.071 temperature=101.955 | | Etotal =-19396.706 grad(E)=16.048 E(BOND)=1087.599 E(ANGL)=618.893 | | E(DIHE)=2850.799 E(IMPR)=147.663 E(VDW )=1639.262 E(ELEC)=-25804.774 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=56.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17465.466 E(kin)=1797.991 temperature=103.040 | | Etotal =-19263.456 grad(E)=16.422 E(BOND)=1108.295 E(ANGL)=636.120 | | E(DIHE)=2848.812 E(IMPR)=153.271 E(VDW )=1577.270 E(ELEC)=-25651.803 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=58.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.998 E(kin)=35.066 temperature=2.010 | | Etotal =110.894 grad(E)=0.353 E(BOND)=28.433 E(ANGL)=24.733 | | E(DIHE)=4.100 E(IMPR)=8.466 E(VDW )=38.235 E(ELEC)=70.281 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17714.648 E(kin)=1748.804 temperature=100.221 | | Etotal =-19463.452 grad(E)=15.916 E(BOND)=1084.431 E(ANGL)=618.192 | | E(DIHE)=2839.406 E(IMPR)=145.218 E(VDW )=1704.109 E(ELEC)=-25917.267 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=57.572 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17663.929 E(kin)=1756.050 temperature=100.636 | | Etotal =-19419.979 grad(E)=15.977 E(BOND)=1089.411 E(ANGL)=599.328 | | E(DIHE)=2846.781 E(IMPR)=144.785 E(VDW )=1701.460 E(ELEC)=-25868.856 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=60.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.262 E(kin)=15.636 temperature=0.896 | | Etotal =32.458 grad(E)=0.137 E(BOND)=19.793 E(ANGL)=9.839 | | E(DIHE)=4.731 E(IMPR)=4.475 E(VDW )=24.232 E(ELEC)=45.465 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17564.697 E(kin)=1777.020 temperature=101.838 | | Etotal =-19341.718 grad(E)=16.199 E(BOND)=1098.853 E(ANGL)=617.724 | | E(DIHE)=2847.797 E(IMPR)=149.028 E(VDW )=1639.365 E(ELEC)=-25760.330 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=59.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.035 E(kin)=34.305 temperature=1.966 | | Etotal =113.139 grad(E)=0.348 E(BOND)=26.254 E(ANGL)=26.318 | | E(DIHE)=4.541 E(IMPR)=7.991 E(VDW )=69.859 E(ELEC)=123.617 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=2.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17728.713 E(kin)=1755.123 temperature=100.583 | | Etotal =-19483.836 grad(E)=15.779 E(BOND)=1067.260 E(ANGL)=608.109 | | E(DIHE)=2845.425 E(IMPR)=135.680 E(VDW )=1711.218 E(ELEC)=-25915.912 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=59.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17710.006 E(kin)=1746.944 temperature=100.114 | | Etotal =-19456.950 grad(E)=15.872 E(BOND)=1086.956 E(ANGL)=600.546 | | E(DIHE)=2838.363 E(IMPR)=143.905 E(VDW )=1705.273 E(ELEC)=-25897.229 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=58.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.679 E(kin)=12.366 temperature=0.709 | | Etotal =15.965 grad(E)=0.102 E(BOND)=18.652 E(ANGL)=10.402 | | E(DIHE)=4.760 E(IMPR)=4.228 E(VDW )=12.729 E(ELEC)=27.305 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=3.413 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17613.134 E(kin)=1766.995 temperature=101.263 | | Etotal =-19380.128 grad(E)=16.090 E(BOND)=1094.887 E(ANGL)=611.998 | | E(DIHE)=2844.652 E(IMPR)=147.320 E(VDW )=1661.334 E(ELEC)=-25805.963 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=59.013 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.682 E(kin)=32.195 temperature=1.845 | | Etotal =107.561 grad(E)=0.329 E(BOND)=24.636 E(ANGL)=23.736 | | E(DIHE)=6.409 E(IMPR)=7.373 E(VDW )=65.367 E(ELEC)=120.834 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=3.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17683.545 E(kin)=1751.797 temperature=100.392 | | Etotal =-19435.342 grad(E)=15.919 E(BOND)=1079.994 E(ANGL)=629.689 | | E(DIHE)=2845.230 E(IMPR)=145.812 E(VDW )=1682.791 E(ELEC)=-25880.640 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=54.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17709.160 E(kin)=1739.263 temperature=99.674 | | Etotal =-19448.423 grad(E)=15.872 E(BOND)=1089.129 E(ANGL)=606.889 | | E(DIHE)=2842.099 E(IMPR)=143.616 E(VDW )=1673.396 E(ELEC)=-25869.099 | | E(HARM)=0.000 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=58.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.164 E(kin)=9.498 temperature=0.544 | | Etotal =15.976 grad(E)=0.097 E(BOND)=16.692 E(ANGL)=13.907 | | E(DIHE)=3.862 E(IMPR)=5.562 E(VDW )=18.702 E(ELEC)=32.365 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17637.140 E(kin)=1760.062 temperature=100.866 | | Etotal =-19397.202 grad(E)=16.036 E(BOND)=1093.448 E(ANGL)=610.721 | | E(DIHE)=2844.014 E(IMPR)=146.394 E(VDW )=1664.350 E(ELEC)=-25821.747 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=58.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.375 E(kin)=30.727 temperature=1.761 | | Etotal =98.058 grad(E)=0.304 E(BOND)=23.045 E(ANGL)=21.813 | | E(DIHE)=5.980 E(IMPR)=7.147 E(VDW )=57.614 E(ELEC)=109.361 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.01547 0.00809 -0.00449 ang. mom. [amu A/ps] : 36377.29152 21422.42979 -73194.73922 kin. ener. [Kcal/mol] : 0.11365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-18133.240 E(kin)=1302.102 temperature=74.621 | | Etotal =-19435.342 grad(E)=15.919 E(BOND)=1079.994 E(ANGL)=629.689 | | E(DIHE)=2845.230 E(IMPR)=145.812 E(VDW )=1682.791 E(ELEC)=-25880.640 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=54.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18618.308 E(kin)=1326.471 temperature=76.018 | | Etotal =-19944.779 grad(E)=13.949 E(BOND)=983.346 E(ANGL)=516.668 | | E(DIHE)=2840.579 E(IMPR)=119.666 E(VDW )=1764.431 E(ELEC)=-26227.755 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=54.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18432.320 E(kin)=1368.166 temperature=78.407 | | Etotal =-19800.487 grad(E)=14.277 E(BOND)=1011.466 E(ANGL)=543.815 | | E(DIHE)=2838.196 E(IMPR)=127.062 E(VDW )=1684.077 E(ELEC)=-26069.338 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=57.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.507 E(kin)=30.716 temperature=1.760 | | Etotal =124.394 grad(E)=0.458 E(BOND)=25.236 E(ANGL)=26.957 | | E(DIHE)=3.023 E(IMPR)=5.531 E(VDW )=32.063 E(ELEC)=97.370 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18660.253 E(kin)=1317.747 temperature=75.518 | | Etotal =-19978.001 grad(E)=13.704 E(BOND)=1002.237 E(ANGL)=496.022 | | E(DIHE)=2834.857 E(IMPR)=120.077 E(VDW )=1813.219 E(ELEC)=-26311.454 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=60.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18649.299 E(kin)=1313.233 temperature=75.259 | | Etotal =-19962.533 grad(E)=13.746 E(BOND)=991.380 E(ANGL)=510.073 | | E(DIHE)=2836.639 E(IMPR)=119.356 E(VDW )=1792.298 E(ELEC)=-26273.881 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=55.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.705 E(kin)=10.191 temperature=0.584 | | Etotal =10.470 grad(E)=0.153 E(BOND)=11.006 E(ANGL)=11.696 | | E(DIHE)=2.937 E(IMPR)=4.245 E(VDW )=11.712 E(ELEC)=23.174 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18540.810 E(kin)=1340.700 temperature=76.833 | | Etotal =-19881.510 grad(E)=14.012 E(BOND)=1001.423 E(ANGL)=526.944 | | E(DIHE)=2837.418 E(IMPR)=123.209 E(VDW )=1738.188 E(ELEC)=-26171.610 | | E(HARM)=0.000 E(CDIH)=6.402 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.622 E(kin)=35.750 temperature=2.049 | | Etotal =119.818 grad(E)=0.433 E(BOND)=21.905 E(ANGL)=26.765 | | E(DIHE)=3.080 E(IMPR)=6.257 E(VDW )=59.250 E(ELEC)=124.372 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=2.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18653.139 E(kin)=1309.710 temperature=75.057 | | Etotal =-19962.849 grad(E)=13.787 E(BOND)=994.944 E(ANGL)=518.694 | | E(DIHE)=2837.383 E(IMPR)=120.121 E(VDW )=1766.604 E(ELEC)=-26260.327 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=52.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18664.268 E(kin)=1307.808 temperature=74.948 | | Etotal =-19972.076 grad(E)=13.708 E(BOND)=992.295 E(ANGL)=504.679 | | E(DIHE)=2835.177 E(IMPR)=118.320 E(VDW )=1787.880 E(ELEC)=-26276.790 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=60.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.462 E(kin)=8.615 temperature=0.494 | | Etotal =10.115 grad(E)=0.080 E(BOND)=9.526 E(ANGL)=8.340 | | E(DIHE)=3.175 E(IMPR)=3.521 E(VDW )=16.399 E(ELEC)=25.954 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=3.666 | | 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)=-18581.962 E(kin)=1329.736 temperature=76.205 | | Etotal =-19911.698 grad(E)=13.910 E(BOND)=998.380 E(ANGL)=519.522 | | E(DIHE)=2836.671 E(IMPR)=121.579 E(VDW )=1754.752 E(ELEC)=-26206.670 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=57.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.094 E(kin)=33.425 temperature=1.915 | | Etotal =106.901 grad(E)=0.384 E(BOND)=19.201 E(ANGL)=24.717 | | E(DIHE)=3.286 E(IMPR)=5.962 E(VDW )=54.578 E(ELEC)=113.997 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=3.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18639.756 E(kin)=1294.768 temperature=74.201 | | Etotal =-19934.524 grad(E)=13.885 E(BOND)=1001.291 E(ANGL)=532.865 | | E(DIHE)=2831.975 E(IMPR)=119.014 E(VDW )=1776.265 E(ELEC)=-26263.832 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=58.789 | | 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)=-18644.839 E(kin)=1306.812 temperature=74.891 | | Etotal =-19951.652 grad(E)=13.765 E(BOND)=988.758 E(ANGL)=512.510 | | E(DIHE)=2839.705 E(IMPR)=118.423 E(VDW )=1759.184 E(ELEC)=-26234.094 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=56.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.798 E(kin)=8.107 temperature=0.465 | | Etotal =8.064 grad(E)=0.080 E(BOND)=11.336 E(ANGL)=8.401 | | E(DIHE)=3.479 E(IMPR)=3.688 E(VDW )=6.834 E(ELEC)=14.477 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=2.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18597.682 E(kin)=1324.005 temperature=75.876 | | Etotal =-19921.687 grad(E)=13.874 E(BOND)=995.975 E(ANGL)=517.769 | | E(DIHE)=2837.429 E(IMPR)=120.790 E(VDW )=1755.860 E(ELEC)=-26213.526 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=57.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.980 E(kin)=30.868 temperature=1.769 | | Etotal =94.268 grad(E)=0.341 E(BOND)=18.055 E(ANGL)=22.024 | | E(DIHE)=3.585 E(IMPR)=5.650 E(VDW )=47.428 E(ELEC)=99.699 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=3.361 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : 0.00870 -0.00516 -0.00281 ang. mom. [amu A/ps] : 45461.08068 42075.10056 29181.29953 kin. ener. [Kcal/mol] : 0.03854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-19084.927 E(kin)=849.597 temperature=48.689 | | Etotal =-19934.524 grad(E)=13.885 E(BOND)=1001.291 E(ANGL)=532.865 | | E(DIHE)=2831.975 E(IMPR)=119.014 E(VDW )=1776.265 E(ELEC)=-26263.832 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=58.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19549.110 E(kin)=889.177 temperature=50.957 | | Etotal =-20438.286 grad(E)=11.402 E(BOND)=897.508 E(ANGL)=413.376 | | E(DIHE)=2830.272 E(IMPR)=100.899 E(VDW )=1824.590 E(ELEC)=-26565.888 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=53.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19375.160 E(kin)=929.525 temperature=53.269 | | Etotal =-20304.685 grad(E)=11.848 E(BOND)=907.292 E(ANGL)=436.976 | | E(DIHE)=2832.603 E(IMPR)=103.518 E(VDW )=1773.322 E(ELEC)=-26418.937 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=54.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.097 E(kin)=31.998 temperature=1.834 | | Etotal =120.533 grad(E)=0.530 E(BOND)=20.457 E(ANGL)=22.892 | | E(DIHE)=1.777 E(IMPR)=4.967 E(VDW )=24.284 E(ELEC)=98.600 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=2.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19606.414 E(kin)=878.153 temperature=50.325 | | Etotal =-20484.567 grad(E)=11.008 E(BOND)=894.126 E(ANGL)=394.429 | | E(DIHE)=2829.423 E(IMPR)=104.285 E(VDW )=1923.919 E(ELEC)=-26694.794 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=58.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19579.709 E(kin)=878.922 temperature=50.369 | | Etotal =-20458.631 grad(E)=11.240 E(BOND)=893.496 E(ANGL)=409.755 | | E(DIHE)=2828.920 E(IMPR)=100.849 E(VDW )=1884.765 E(ELEC)=-26638.205 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.805 E(kin)=11.773 temperature=0.675 | | Etotal =18.487 grad(E)=0.200 E(BOND)=14.832 E(ANGL)=8.976 | | E(DIHE)=1.889 E(IMPR)=3.112 E(VDW )=31.618 E(ELEC)=48.105 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.709 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19477.435 E(kin)=904.223 temperature=51.819 | | Etotal =-20381.658 grad(E)=11.544 E(BOND)=900.394 E(ANGL)=423.366 | | E(DIHE)=2830.761 E(IMPR)=102.184 E(VDW )=1829.044 E(ELEC)=-26528.571 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=55.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.747 E(kin)=34.949 temperature=2.003 | | Etotal =115.585 grad(E)=0.503 E(BOND)=19.153 E(ANGL)=22.081 | | E(DIHE)=2.599 E(IMPR)=4.354 E(VDW )=62.447 E(ELEC)=134.304 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=2.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19608.379 E(kin)=880.127 temperature=50.438 | | Etotal =-20488.506 grad(E)=11.095 E(BOND)=869.548 E(ANGL)=405.671 | | E(DIHE)=2831.743 E(IMPR)=96.641 E(VDW )=1859.429 E(ELEC)=-26610.081 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=52.778 | | 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)=-19609.749 E(kin)=872.887 temperature=50.024 | | Etotal =-20482.636 grad(E)=11.147 E(BOND)=887.747 E(ANGL)=408.753 | | E(DIHE)=2828.352 E(IMPR)=98.777 E(VDW )=1897.241 E(ELEC)=-26664.098 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=55.006 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.224 E(kin)=8.755 temperature=0.502 | | Etotal =8.696 grad(E)=0.119 E(BOND)=12.516 E(ANGL)=5.861 | | E(DIHE)=2.356 E(IMPR)=3.022 E(VDW )=22.472 E(ELEC)=26.134 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19521.539 E(kin)=893.778 temperature=51.221 | | Etotal =-20415.317 grad(E)=11.412 E(BOND)=896.179 E(ANGL)=418.495 | | E(DIHE)=2829.958 E(IMPR)=101.048 E(VDW )=1851.776 E(ELEC)=-26573.747 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=55.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.648 E(kin)=32.528 temperature=1.864 | | Etotal =105.819 grad(E)=0.456 E(BOND)=18.229 E(ANGL)=19.594 | | E(DIHE)=2.764 E(IMPR)=4.273 E(VDW )=61.657 E(ELEC)=127.806 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=2.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19584.887 E(kin)=857.627 temperature=49.149 | | Etotal =-20442.514 grad(E)=11.450 E(BOND)=886.757 E(ANGL)=433.444 | | E(DIHE)=2834.433 E(IMPR)=105.251 E(VDW )=1797.471 E(ELEC)=-26560.700 | | E(HARM)=0.000 E(CDIH)=5.252 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19594.937 E(kin)=869.367 temperature=49.822 | | Etotal =-20464.305 grad(E)=11.197 E(BOND)=886.394 E(ANGL)=418.016 | | E(DIHE)=2830.743 E(IMPR)=103.093 E(VDW )=1808.674 E(ELEC)=-26569.932 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=53.486 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.394 E(kin)=7.448 temperature=0.427 | | Etotal =10.318 grad(E)=0.111 E(BOND)=13.319 E(ANGL)=6.232 | | E(DIHE)=2.603 E(IMPR)=2.974 E(VDW )=13.547 E(ELEC)=18.340 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=1.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19539.889 E(kin)=887.675 temperature=50.871 | | Etotal =-20427.564 grad(E)=11.358 E(BOND)=893.733 E(ANGL)=418.375 | | E(DIHE)=2830.155 E(IMPR)=101.559 E(VDW )=1841.001 E(ELEC)=-26572.793 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=54.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.100 E(kin)=30.317 temperature=1.737 | | Etotal =94.206 grad(E)=0.410 E(BOND)=17.650 E(ANGL)=17.254 | | E(DIHE)=2.746 E(IMPR)=4.086 E(VDW )=56.969 E(ELEC)=111.075 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.582 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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 5854 SELRPN: 979 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 velocity [A/ps] : -0.01867 0.01094 0.00547 ang. mom. [amu A/ps] : -5702.18001 78984.57766 -63024.23898 kin. ener. [Kcal/mol] : 0.17428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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)=-20005.281 E(kin)=437.233 temperature=25.057 | | Etotal =-20442.514 grad(E)=11.450 E(BOND)=886.757 E(ANGL)=433.444 | | E(DIHE)=2834.433 E(IMPR)=105.251 E(VDW )=1797.471 E(ELEC)=-26560.700 | | E(HARM)=0.000 E(CDIH)=5.252 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20478.204 E(kin)=454.927 temperature=26.071 | | Etotal =-20933.131 grad(E)=7.884 E(BOND)=778.144 E(ANGL)=324.885 | | E(DIHE)=2825.048 E(IMPR)=78.162 E(VDW )=1844.676 E(ELEC)=-26840.746 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=51.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20308.974 E(kin)=493.855 temperature=28.302 | | Etotal =-20802.829 grad(E)=8.641 E(BOND)=793.508 E(ANGL)=343.536 | | E(DIHE)=2825.345 E(IMPR)=86.873 E(VDW )=1785.340 E(ELEC)=-26694.863 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=52.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.261 E(kin)=33.728 temperature=1.933 | | Etotal =116.315 grad(E)=0.735 E(BOND)=19.420 E(ANGL)=20.671 | | E(DIHE)=3.449 E(IMPR)=5.038 E(VDW )=25.215 E(ELEC)=87.645 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=1.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20538.891 E(kin)=438.414 temperature=25.125 | | Etotal =-20977.305 grad(E)=7.523 E(BOND)=787.229 E(ANGL)=303.415 | | E(DIHE)=2826.579 E(IMPR)=80.786 E(VDW )=1945.942 E(ELEC)=-26980.398 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=54.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20511.481 E(kin)=443.106 temperature=25.394 | | Etotal =-20954.587 grad(E)=7.807 E(BOND)=779.888 E(ANGL)=312.819 | | E(DIHE)=2825.081 E(IMPR)=80.407 E(VDW )=1913.478 E(ELEC)=-26924.857 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=53.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.972 E(kin)=8.766 temperature=0.502 | | Etotal =18.251 grad(E)=0.239 E(BOND)=6.657 E(ANGL)=6.947 | | E(DIHE)=2.333 E(IMPR)=2.061 E(VDW )=27.207 E(ELEC)=39.884 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=1.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20410.227 E(kin)=468.480 temperature=26.848 | | Etotal =-20878.708 grad(E)=8.224 E(BOND)=786.698 E(ANGL)=328.177 | | E(DIHE)=2825.213 E(IMPR)=83.640 E(VDW )=1849.409 E(ELEC)=-26809.860 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=53.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.729 E(kin)=35.371 temperature=2.027 | | Etotal =112.644 grad(E)=0.687 E(BOND)=16.034 E(ANGL)=21.764 | | E(DIHE)=2.947 E(IMPR)=5.027 E(VDW )=69.230 E(ELEC)=133.643 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=1.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20529.005 E(kin)=442.173 temperature=25.340 | | Etotal =-20971.178 grad(E)=7.660 E(BOND)=773.350 E(ANGL)=309.747 | | E(DIHE)=2825.635 E(IMPR)=80.460 E(VDW )=1897.180 E(ELEC)=-26916.862 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=53.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20534.375 E(kin)=435.247 temperature=24.943 | | Etotal =-20969.623 grad(E)=7.706 E(BOND)=775.656 E(ANGL)=313.278 | | E(DIHE)=2825.585 E(IMPR)=78.435 E(VDW )=1925.173 E(ELEC)=-26945.860 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=53.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.236 E(kin)=5.898 temperature=0.338 | | Etotal =6.697 grad(E)=0.152 E(BOND)=5.651 E(ANGL)=5.170 | | E(DIHE)=1.075 E(IMPR)=1.802 E(VDW )=17.389 E(ELEC)=21.318 | | E(HARM)=0.000 E(CDIH)=0.380 E(NCS )=0.000 E(NOE )=1.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20451.610 E(kin)=457.403 temperature=26.213 | | Etotal =-20909.013 grad(E)=8.051 E(BOND)=783.017 E(ANGL)=323.211 | | E(DIHE)=2825.337 E(IMPR)=81.905 E(VDW )=1874.664 E(ELEC)=-26855.194 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=53.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.151 E(kin)=33.031 temperature=1.893 | | Etotal =101.543 grad(E)=0.618 E(BOND)=14.461 E(ANGL)=19.340 | | E(DIHE)=2.491 E(IMPR)=4.894 E(VDW )=67.614 E(ELEC)=127.156 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20498.167 E(kin)=421.386 temperature=24.149 | | Etotal =-20919.554 grad(E)=8.158 E(BOND)=788.092 E(ANGL)=327.881 | | E(DIHE)=2826.877 E(IMPR)=79.486 E(VDW )=1874.822 E(ELEC)=-26876.018 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=53.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20516.902 E(kin)=432.248 temperature=24.771 | | Etotal =-20949.149 grad(E)=7.779 E(BOND)=775.221 E(ANGL)=319.036 | | E(DIHE)=2826.196 E(IMPR)=77.545 E(VDW )=1876.834 E(ELEC)=-26882.563 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=53.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.798 E(kin)=4.802 temperature=0.275 | | Etotal =12.024 grad(E)=0.146 E(BOND)=6.557 E(ANGL)=4.411 | | E(DIHE)=0.773 E(IMPR)=1.667 E(VDW )=8.347 E(ELEC)=14.420 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=1.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20467.933 E(kin)=451.114 temperature=25.853 | | Etotal =-20919.047 grad(E)=7.983 E(BOND)=781.068 E(ANGL)=322.167 | | E(DIHE)=2825.552 E(IMPR)=80.815 E(VDW )=1875.206 E(ELEC)=-26862.036 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=53.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.149 E(kin)=30.704 temperature=1.760 | | Etotal =89.841 grad(E)=0.553 E(BOND)=13.379 E(ANGL)=16.990 | | E(DIHE)=2.223 E(IMPR)=4.714 E(VDW )=58.711 E(ELEC)=110.991 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=1.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 41.84144 7.84159 17.32436 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= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20919.554 grad(E)=8.158 E(BOND)=788.092 E(ANGL)=327.881 | | E(DIHE)=2826.877 E(IMPR)=79.486 E(VDW )=1874.822 E(ELEC)=-26876.018 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=53.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20927.592 grad(E)=7.920 E(BOND)=784.210 E(ANGL)=324.504 | | E(DIHE)=2826.855 E(IMPR)=78.897 E(VDW )=1874.712 E(ELEC)=-26876.024 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=53.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20989.203 grad(E)=5.912 E(BOND)=753.668 E(ANGL)=299.186 | | E(DIHE)=2826.689 E(IMPR)=74.696 E(VDW )=1873.806 E(ELEC)=-26876.072 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=53.322 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21059.049 grad(E)=4.363 E(BOND)=710.774 E(ANGL)=276.450 | | E(DIHE)=2826.587 E(IMPR)=73.255 E(VDW )=1872.040 E(ELEC)=-26876.204 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=52.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21084.094 grad(E)=6.345 E(BOND)=687.164 E(ANGL)=267.462 | | E(DIHE)=2825.717 E(IMPR)=83.901 E(VDW )=1869.979 E(ELEC)=-26876.456 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=52.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21088.126 grad(E)=4.471 E(BOND)=691.559 E(ANGL)=269.308 | | E(DIHE)=2825.923 E(IMPR)=72.877 E(VDW )=1870.496 E(ELEC)=-26876.388 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=52.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21123.103 grad(E)=2.287 E(BOND)=677.995 E(ANGL)=259.797 | | E(DIHE)=2825.450 E(IMPR)=64.731 E(VDW )=1868.058 E(ELEC)=-26877.488 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=52.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21124.601 grad(E)=2.634 E(BOND)=677.759 E(ANGL)=258.841 | | E(DIHE)=2825.364 E(IMPR)=65.244 E(VDW )=1867.511 E(ELEC)=-26877.770 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=52.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21137.211 grad(E)=2.750 E(BOND)=674.079 E(ANGL)=255.318 | | E(DIHE)=2825.471 E(IMPR)=64.671 E(VDW )=1865.490 E(ELEC)=-26880.375 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=52.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21137.211 grad(E)=2.740 E(BOND)=674.085 E(ANGL)=255.325 | | E(DIHE)=2825.470 E(IMPR)=64.642 E(VDW )=1865.497 E(ELEC)=-26880.366 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=52.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21151.170 grad(E)=2.594 E(BOND)=671.256 E(ANGL)=251.871 | | E(DIHE)=2825.622 E(IMPR)=64.058 E(VDW )=1862.926 E(ELEC)=-26884.897 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=53.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21151.331 grad(E)=2.886 E(BOND)=671.273 E(ANGL)=251.660 | | E(DIHE)=2825.648 E(IMPR)=64.903 E(VDW )=1862.635 E(ELEC)=-26885.439 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=53.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21168.297 grad(E)=2.061 E(BOND)=670.385 E(ANGL)=248.121 | | E(DIHE)=2825.500 E(IMPR)=62.288 E(VDW )=1859.415 E(ELEC)=-26892.284 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=53.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21169.014 grad(E)=2.476 E(BOND)=671.070 E(ANGL)=247.802 | | E(DIHE)=2825.488 E(IMPR)=63.588 E(VDW )=1858.676 E(ELEC)=-26894.005 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=53.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21181.404 grad(E)=2.605 E(BOND)=671.369 E(ANGL)=245.227 | | E(DIHE)=2824.910 E(IMPR)=64.287 E(VDW )=1855.549 E(ELEC)=-26901.583 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=53.458 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21181.432 grad(E)=2.484 E(BOND)=671.216 E(ANGL)=245.259 | | E(DIHE)=2824.934 E(IMPR)=63.908 E(VDW )=1855.680 E(ELEC)=-26901.240 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=53.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21196.630 grad(E)=1.996 E(BOND)=672.560 E(ANGL)=242.940 | | E(DIHE)=2824.520 E(IMPR)=61.170 E(VDW )=1852.871 E(ELEC)=-26909.486 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=53.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21197.430 grad(E)=2.468 E(BOND)=673.920 E(ANGL)=242.873 | | E(DIHE)=2824.429 E(IMPR)=62.209 E(VDW )=1852.169 E(ELEC)=-26911.845 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=53.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21215.921 grad(E)=2.166 E(BOND)=674.489 E(ANGL)=241.124 | | E(DIHE)=2824.050 E(IMPR)=62.080 E(VDW )=1849.075 E(ELEC)=-26924.725 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=53.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21216.474 grad(E)=2.561 E(BOND)=675.622 E(ANGL)=241.558 | | E(DIHE)=2823.991 E(IMPR)=63.268 E(VDW )=1848.573 E(ELEC)=-26927.354 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=53.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21217.656 grad(E)=5.515 E(BOND)=679.252 E(ANGL)=242.427 | | E(DIHE)=2823.993 E(IMPR)=76.101 E(VDW )=1846.159 E(ELEC)=-26943.147 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=53.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21226.304 grad(E)=2.562 E(BOND)=675.830 E(ANGL)=241.258 | | E(DIHE)=2823.955 E(IMPR)=63.400 E(VDW )=1847.112 E(ELEC)=-26935.533 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=53.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21237.580 grad(E)=1.525 E(BOND)=676.381 E(ANGL)=240.658 | | E(DIHE)=2823.889 E(IMPR)=60.839 E(VDW )=1846.030 E(ELEC)=-26943.117 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=53.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21237.830 grad(E)=1.732 E(BOND)=677.049 E(ANGL)=240.844 | | E(DIHE)=2823.887 E(IMPR)=61.145 E(VDW )=1845.895 E(ELEC)=-26944.419 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=53.383 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.436 grad(E)=1.489 E(BOND)=676.221 E(ANGL)=239.879 | | E(DIHE)=2823.474 E(IMPR)=60.437 E(VDW )=1845.483 E(ELEC)=-26947.537 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=53.260 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21244.887 grad(E)=1.905 E(BOND)=676.381 E(ANGL)=239.803 | | E(DIHE)=2823.356 E(IMPR)=61.222 E(VDW )=1845.381 E(ELEC)=-26948.589 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=53.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21251.062 grad(E)=2.235 E(BOND)=675.623 E(ANGL)=238.506 | | E(DIHE)=2823.165 E(IMPR)=62.359 E(VDW )=1845.027 E(ELEC)=-26952.956 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=52.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21251.160 grad(E)=1.976 E(BOND)=675.565 E(ANGL)=238.561 | | E(DIHE)=2823.183 E(IMPR)=61.706 E(VDW )=1845.050 E(ELEC)=-26952.473 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=52.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.888 grad(E)=1.309 E(BOND)=674.006 E(ANGL)=237.736 | | E(DIHE)=2823.243 E(IMPR)=60.191 E(VDW )=1844.992 E(ELEC)=-26957.022 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=52.672 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21261.465 grad(E)=1.736 E(BOND)=674.122 E(ANGL)=238.026 | | E(DIHE)=2823.336 E(IMPR)=61.060 E(VDW )=1845.108 E(ELEC)=-26959.935 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=52.492 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21270.145 grad(E)=1.570 E(BOND)=672.082 E(ANGL)=237.579 | | E(DIHE)=2822.845 E(IMPR)=60.804 E(VDW )=1845.754 E(ELEC)=-26965.827 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=52.130 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.216 grad(E)=1.717 E(BOND)=672.154 E(ANGL)=237.687 | | E(DIHE)=2822.805 E(IMPR)=61.093 E(VDW )=1845.846 E(ELEC)=-26966.411 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=52.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21268.743 grad(E)=3.844 E(BOND)=672.363 E(ANGL)=237.657 | | E(DIHE)=2822.456 E(IMPR)=67.652 E(VDW )=1847.196 E(ELEC)=-26972.207 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=51.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21274.146 grad(E)=1.509 E(BOND)=671.465 E(ANGL)=237.280 | | E(DIHE)=2822.631 E(IMPR)=60.799 E(VDW )=1846.392 E(ELEC)=-26969.084 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=51.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21278.422 grad(E)=1.121 E(BOND)=670.511 E(ANGL)=236.405 | | E(DIHE)=2822.661 E(IMPR)=60.185 E(VDW )=1846.982 E(ELEC)=-26971.224 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=51.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21279.253 grad(E)=1.579 E(BOND)=670.394 E(ANGL)=236.192 | | E(DIHE)=2822.696 E(IMPR)=60.823 E(VDW )=1847.428 E(ELEC)=-26972.666 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=51.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21284.158 grad(E)=1.751 E(BOND)=670.082 E(ANGL)=235.303 | | E(DIHE)=2822.871 E(IMPR)=60.781 E(VDW )=1848.866 E(ELEC)=-26977.852 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=51.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21284.166 grad(E)=1.684 E(BOND)=670.061 E(ANGL)=235.313 | | E(DIHE)=2822.863 E(IMPR)=60.654 E(VDW )=1848.807 E(ELEC)=-26977.657 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=51.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21290.535 grad(E)=1.117 E(BOND)=670.472 E(ANGL)=234.736 | | E(DIHE)=2822.895 E(IMPR)=59.521 E(VDW )=1850.375 E(ELEC)=-26984.619 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=51.887 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21291.147 grad(E)=1.419 E(BOND)=671.268 E(ANGL)=234.965 | | E(DIHE)=2822.927 E(IMPR)=59.877 E(VDW )=1851.111 E(ELEC)=-26987.535 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=51.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-21295.683 grad(E)=1.868 E(BOND)=671.999 E(ANGL)=234.306 | | E(DIHE)=2822.987 E(IMPR)=61.052 E(VDW )=1853.138 E(ELEC)=-26995.524 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=52.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21295.718 grad(E)=1.714 E(BOND)=671.862 E(ANGL)=234.306 | | E(DIHE)=2822.979 E(IMPR)=60.706 E(VDW )=1852.964 E(ELEC)=-26994.882 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=52.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21300.853 grad(E)=1.192 E(BOND)=672.743 E(ANGL)=233.593 | | E(DIHE)=2823.223 E(IMPR)=59.908 E(VDW )=1855.081 E(ELEC)=-27001.826 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=52.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21300.933 grad(E)=1.338 E(BOND)=673.030 E(ANGL)=233.599 | | E(DIHE)=2823.262 E(IMPR)=60.134 E(VDW )=1855.399 E(ELEC)=-27002.799 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=52.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21305.417 grad(E)=1.014 E(BOND)=673.013 E(ANGL)=232.045 | | E(DIHE)=2823.352 E(IMPR)=59.563 E(VDW )=1856.888 E(ELEC)=-27006.782 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=52.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21306.320 grad(E)=1.445 E(BOND)=673.727 E(ANGL)=231.398 | | E(DIHE)=2823.451 E(IMPR)=60.061 E(VDW )=1857.995 E(ELEC)=-27009.529 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=52.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21307.497 grad(E)=2.757 E(BOND)=675.544 E(ANGL)=230.385 | | E(DIHE)=2823.528 E(IMPR)=62.479 E(VDW )=1860.909 E(ELEC)=-27017.073 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=52.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21309.343 grad(E)=1.412 E(BOND)=674.376 E(ANGL)=230.613 | | E(DIHE)=2823.484 E(IMPR)=59.721 E(VDW )=1859.583 E(ELEC)=-27013.772 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=52.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21312.953 grad(E)=0.937 E(BOND)=674.804 E(ANGL)=230.430 | | E(DIHE)=2823.524 E(IMPR)=58.984 E(VDW )=1861.248 E(ELEC)=-27018.562 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=52.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21313.196 grad(E)=1.158 E(BOND)=675.196 E(ANGL)=230.523 | | E(DIHE)=2823.552 E(IMPR)=59.249 E(VDW )=1861.832 E(ELEC)=-27020.162 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=52.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21316.737 grad(E)=0.868 E(BOND)=675.039 E(ANGL)=231.073 | | E(DIHE)=2823.469 E(IMPR)=58.540 E(VDW )=1863.545 E(ELEC)=-27024.869 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=52.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21317.291 grad(E)=1.196 E(BOND)=675.375 E(ANGL)=231.676 | | E(DIHE)=2823.451 E(IMPR)=58.826 E(VDW )=1864.587 E(ELEC)=-27027.597 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=52.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21321.116 grad(E)=1.574 E(BOND)=674.242 E(ANGL)=231.675 | | E(DIHE)=2823.183 E(IMPR)=59.528 E(VDW )=1867.458 E(ELEC)=-27033.479 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=52.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21321.133 grad(E)=1.475 E(BOND)=674.250 E(ANGL)=231.634 | | E(DIHE)=2823.197 E(IMPR)=59.348 E(VDW )=1867.273 E(ELEC)=-27033.117 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=52.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21324.088 grad(E)=1.389 E(BOND)=673.179 E(ANGL)=231.647 | | E(DIHE)=2823.020 E(IMPR)=59.173 E(VDW )=1870.186 E(ELEC)=-27037.530 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=51.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21324.254 grad(E)=1.094 E(BOND)=673.239 E(ANGL)=231.551 | | E(DIHE)=2823.046 E(IMPR)=58.752 E(VDW )=1869.621 E(ELEC)=-27036.705 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=51.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21326.704 grad(E)=0.768 E(BOND)=672.102 E(ANGL)=231.078 | | E(DIHE)=2823.029 E(IMPR)=58.411 E(VDW )=1870.924 E(ELEC)=-27038.409 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=51.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21327.247 grad(E)=1.064 E(BOND)=671.661 E(ANGL)=230.981 | | E(DIHE)=2823.029 E(IMPR)=58.715 E(VDW )=1871.924 E(ELEC)=-27039.671 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=51.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21328.456 grad(E)=1.748 E(BOND)=671.632 E(ANGL)=230.963 | | E(DIHE)=2822.922 E(IMPR)=59.692 E(VDW )=1874.197 E(ELEC)=-27043.975 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=51.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21329.043 grad(E)=1.043 E(BOND)=671.480 E(ANGL)=230.853 | | E(DIHE)=2822.956 E(IMPR)=58.618 E(VDW )=1873.353 E(ELEC)=-27042.411 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=51.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21331.291 grad(E)=0.834 E(BOND)=671.939 E(ANGL)=230.729 | | E(DIHE)=2822.863 E(IMPR)=58.282 E(VDW )=1874.835 E(ELEC)=-27046.100 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=52.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21331.510 grad(E)=1.102 E(BOND)=672.327 E(ANGL)=230.795 | | E(DIHE)=2822.829 E(IMPR)=58.532 E(VDW )=1875.479 E(ELEC)=-27047.662 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=52.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21333.709 grad(E)=1.207 E(BOND)=673.493 E(ANGL)=230.811 | | E(DIHE)=2822.787 E(IMPR)=58.292 E(VDW )=1877.782 E(ELEC)=-27053.212 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=52.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21333.735 grad(E)=1.084 E(BOND)=673.337 E(ANGL)=230.780 | | E(DIHE)=2822.789 E(IMPR)=58.157 E(VDW )=1877.552 E(ELEC)=-27052.671 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=52.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21336.380 grad(E)=0.788 E(BOND)=673.608 E(ANGL)=230.652 | | E(DIHE)=2822.671 E(IMPR)=57.748 E(VDW )=1879.588 E(ELEC)=-27057.062 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=52.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21336.527 grad(E)=0.969 E(BOND)=673.855 E(ANGL)=230.718 | | E(DIHE)=2822.644 E(IMPR)=57.960 E(VDW )=1880.212 E(ELEC)=-27058.364 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=52.187 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21339.062 grad(E)=0.831 E(BOND)=673.951 E(ANGL)=230.498 | | E(DIHE)=2822.265 E(IMPR)=57.721 E(VDW )=1882.430 E(ELEC)=-27062.329 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=52.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21339.108 grad(E)=0.948 E(BOND)=674.069 E(ANGL)=230.527 | | E(DIHE)=2822.210 E(IMPR)=57.845 E(VDW )=1882.784 E(ELEC)=-27062.942 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=52.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21340.040 grad(E)=1.839 E(BOND)=674.978 E(ANGL)=230.288 | | E(DIHE)=2821.974 E(IMPR)=59.296 E(VDW )=1885.263 E(ELEC)=-27068.158 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=52.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21340.627 grad(E)=1.074 E(BOND)=674.482 E(ANGL)=230.279 | | E(DIHE)=2822.061 E(IMPR)=58.072 E(VDW )=1884.295 E(ELEC)=-27066.161 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=52.130 | | 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= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-21342.643 grad(E)=0.666 E(BOND)=675.113 E(ANGL)=230.079 | | E(DIHE)=2821.976 E(IMPR)=57.803 E(VDW )=1885.807 E(ELEC)=-27069.707 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=52.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21342.884 grad(E)=0.842 E(BOND)=675.638 E(ANGL)=230.119 | | E(DIHE)=2821.941 E(IMPR)=58.018 E(VDW )=1886.563 E(ELEC)=-27071.429 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=52.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.758 grad(E)=0.757 E(BOND)=675.355 E(ANGL)=229.981 | | E(DIHE)=2821.859 E(IMPR)=57.970 E(VDW )=1888.048 E(ELEC)=-27074.184 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=51.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21345.024 grad(E)=1.075 E(BOND)=675.402 E(ANGL)=230.046 | | E(DIHE)=2821.826 E(IMPR)=58.314 E(VDW )=1888.879 E(ELEC)=-27075.681 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=51.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21346.470 grad(E)=1.163 E(BOND)=675.063 E(ANGL)=230.231 | | E(DIHE)=2821.886 E(IMPR)=58.217 E(VDW )=1891.179 E(ELEC)=-27079.238 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=51.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21346.639 grad(E)=0.839 E(BOND)=675.047 E(ANGL)=230.118 | | E(DIHE)=2821.868 E(IMPR)=57.903 E(VDW )=1890.604 E(ELEC)=-27078.370 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=51.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21348.163 grad(E)=0.594 E(BOND)=674.400 E(ANGL)=229.858 | | E(DIHE)=2821.890 E(IMPR)=57.677 E(VDW )=1891.533 E(ELEC)=-27079.721 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=51.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-21348.790 grad(E)=0.838 E(BOND)=674.018 E(ANGL)=229.788 | | E(DIHE)=2821.942 E(IMPR)=57.876 E(VDW )=1892.661 E(ELEC)=-27081.303 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=51.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21350.425 grad(E)=1.100 E(BOND)=673.822 E(ANGL)=229.609 | | E(DIHE)=2821.955 E(IMPR)=58.178 E(VDW )=1894.801 E(ELEC)=-27085.046 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=51.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21350.522 grad(E)=0.876 E(BOND)=673.762 E(ANGL)=229.582 | | E(DIHE)=2821.940 E(IMPR)=57.898 E(VDW )=1894.382 E(ELEC)=-27084.333 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=51.955 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21351.579 grad(E)=1.270 E(BOND)=673.970 E(ANGL)=229.644 | | E(DIHE)=2821.955 E(IMPR)=58.336 E(VDW )=1896.316 E(ELEC)=-27088.055 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=52.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21351.768 grad(E)=0.881 E(BOND)=673.827 E(ANGL)=229.567 | | E(DIHE)=2821.948 E(IMPR)=57.890 E(VDW )=1895.765 E(ELEC)=-27087.014 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=52.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21353.202 grad(E)=0.657 E(BOND)=674.103 E(ANGL)=229.559 | | E(DIHE)=2821.928 E(IMPR)=57.693 E(VDW )=1897.169 E(ELEC)=-27089.921 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=52.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21353.235 grad(E)=0.758 E(BOND)=674.209 E(ANGL)=229.595 | | E(DIHE)=2821.929 E(IMPR)=57.773 E(VDW )=1897.424 E(ELEC)=-27090.438 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=52.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21354.519 grad(E)=0.728 E(BOND)=674.303 E(ANGL)=229.238 | | E(DIHE)=2821.868 E(IMPR)=57.810 E(VDW )=1898.607 E(ELEC)=-27092.697 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=52.160 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21354.565 grad(E)=0.876 E(BOND)=674.377 E(ANGL)=229.189 | | E(DIHE)=2821.856 E(IMPR)=57.971 E(VDW )=1898.883 E(ELEC)=-27093.211 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=52.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21356.130 grad(E)=0.646 E(BOND)=674.627 E(ANGL)=228.747 | | E(DIHE)=2821.745 E(IMPR)=57.559 E(VDW )=1900.471 E(ELEC)=-27095.732 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=52.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21356.181 grad(E)=0.763 E(BOND)=674.756 E(ANGL)=228.702 | | E(DIHE)=2821.725 E(IMPR)=57.616 E(VDW )=1900.821 E(ELEC)=-27096.274 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=52.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21357.566 grad(E)=0.789 E(BOND)=675.029 E(ANGL)=228.349 | | E(DIHE)=2821.674 E(IMPR)=57.512 E(VDW )=1902.425 E(ELEC)=-27098.971 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=52.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21357.592 grad(E)=0.903 E(BOND)=675.118 E(ANGL)=228.322 | | E(DIHE)=2821.667 E(IMPR)=57.603 E(VDW )=1902.678 E(ELEC)=-27099.387 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=52.130 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21358.791 grad(E)=0.795 E(BOND)=675.925 E(ANGL)=228.403 | | E(DIHE)=2821.583 E(IMPR)=57.452 E(VDW )=1904.583 E(ELEC)=-27103.069 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=52.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21358.818 grad(E)=0.681 E(BOND)=675.782 E(ANGL)=228.366 | | E(DIHE)=2821.593 E(IMPR)=57.361 E(VDW )=1904.330 E(ELEC)=-27102.590 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=52.052 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21359.887 grad(E)=0.511 E(BOND)=675.978 E(ANGL)=228.334 | | E(DIHE)=2821.577 E(IMPR)=57.333 E(VDW )=1905.217 E(ELEC)=-27104.661 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=52.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-21360.304 grad(E)=0.771 E(BOND)=676.454 E(ANGL)=228.463 | | E(DIHE)=2821.567 E(IMPR)=57.627 E(VDW )=1906.238 E(ELEC)=-27106.988 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=52.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21360.618 grad(E)=1.486 E(BOND)=676.759 E(ANGL)=228.434 | | E(DIHE)=2821.581 E(IMPR)=58.553 E(VDW )=1908.175 E(ELEC)=-27110.503 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=52.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-21361.134 grad(E)=0.759 E(BOND)=676.532 E(ANGL)=228.390 | | E(DIHE)=2821.572 E(IMPR)=57.657 E(VDW )=1907.310 E(ELEC)=-27108.956 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=52.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21362.280 grad(E)=0.511 E(BOND)=676.158 E(ANGL)=228.098 | | E(DIHE)=2821.588 E(IMPR)=57.515 E(VDW )=1908.352 E(ELEC)=-27110.369 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=52.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21362.531 grad(E)=0.689 E(BOND)=676.041 E(ANGL)=227.998 | | E(DIHE)=2821.606 E(IMPR)=57.697 E(VDW )=1909.133 E(ELEC)=-27111.403 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=52.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21364.014 grad(E)=0.542 E(BOND)=675.697 E(ANGL)=227.686 | | E(DIHE)=2821.706 E(IMPR)=57.537 E(VDW )=1910.710 E(ELEC)=-27113.746 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=52.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21364.150 grad(E)=0.710 E(BOND)=675.695 E(ANGL)=227.652 | | E(DIHE)=2821.757 E(IMPR)=57.677 E(VDW )=1911.367 E(ELEC)=-27114.695 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=52.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-21365.434 grad(E)=0.999 E(BOND)=676.096 E(ANGL)=227.622 | | E(DIHE)=2821.863 E(IMPR)=57.831 E(VDW )=1913.784 E(ELEC)=-27119.091 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=52.246 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21365.491 grad(E)=0.819 E(BOND)=675.959 E(ANGL)=227.578 | | E(DIHE)=2821.841 E(IMPR)=57.660 E(VDW )=1913.362 E(ELEC)=-27118.339 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=52.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21366.214 grad(E)=1.074 E(BOND)=676.312 E(ANGL)=227.624 | | E(DIHE)=2821.857 E(IMPR)=57.953 E(VDW )=1915.448 E(ELEC)=-27121.900 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=52.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21366.409 grad(E)=0.688 E(BOND)=676.133 E(ANGL)=227.565 | | E(DIHE)=2821.849 E(IMPR)=57.565 E(VDW )=1914.782 E(ELEC)=-27120.779 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=52.260 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21367.352 grad(E)=0.488 E(BOND)=675.856 E(ANGL)=227.377 | | E(DIHE)=2821.833 E(IMPR)=57.480 E(VDW )=1915.797 E(ELEC)=-27122.150 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=52.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21367.595 grad(E)=0.685 E(BOND)=675.781 E(ANGL)=227.317 | | E(DIHE)=2821.826 E(IMPR)=57.669 E(VDW )=1916.651 E(ELEC)=-27123.281 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=52.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21368.257 grad(E)=1.055 E(BOND)=675.370 E(ANGL)=227.168 | | E(DIHE)=2821.708 E(IMPR)=58.071 E(VDW )=1918.574 E(ELEC)=-27125.537 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=52.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21368.414 grad(E)=0.704 E(BOND)=675.436 E(ANGL)=227.172 | | E(DIHE)=2821.742 E(IMPR)=57.702 E(VDW )=1917.983 E(ELEC)=-27124.853 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=52.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21369.435 grad(E)=0.532 E(BOND)=675.321 E(ANGL)=227.172 | | E(DIHE)=2821.592 E(IMPR)=57.639 E(VDW )=1919.280 E(ELEC)=-27126.807 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=52.218 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21369.503 grad(E)=0.668 E(BOND)=675.357 E(ANGL)=227.215 | | E(DIHE)=2821.545 E(IMPR)=57.758 E(VDW )=1919.716 E(ELEC)=-27127.452 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=52.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21370.497 grad(E)=0.701 E(BOND)=675.865 E(ANGL)=227.554 | | E(DIHE)=2821.492 E(IMPR)=57.724 E(VDW )=1921.244 E(ELEC)=-27130.746 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=52.182 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21370.497 grad(E)=0.711 E(BOND)=675.875 E(ANGL)=227.561 | | E(DIHE)=2821.491 E(IMPR)=57.732 E(VDW )=1921.266 E(ELEC)=-27130.792 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=52.182 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.557 grad(E)=0.628 E(BOND)=676.571 E(ANGL)=227.944 | | E(DIHE)=2821.537 E(IMPR)=57.492 E(VDW )=1922.928 E(ELEC)=-27134.359 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=52.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21371.561 grad(E)=0.670 E(BOND)=676.636 E(ANGL)=227.981 | | E(DIHE)=2821.540 E(IMPR)=57.516 E(VDW )=1923.045 E(ELEC)=-27134.608 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=52.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21372.647 grad(E)=0.612 E(BOND)=676.821 E(ANGL)=228.045 | | E(DIHE)=2821.576 E(IMPR)=57.463 E(VDW )=1924.680 E(ELEC)=-27137.437 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=52.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21372.672 grad(E)=0.710 E(BOND)=676.894 E(ANGL)=228.083 | | E(DIHE)=2821.585 E(IMPR)=57.543 E(VDW )=1924.972 E(ELEC)=-27137.934 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=52.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21373.330 grad(E)=1.043 E(BOND)=676.785 E(ANGL)=228.046 | | E(DIHE)=2821.702 E(IMPR)=57.872 E(VDW )=1926.907 E(ELEC)=-27140.735 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=51.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21373.461 grad(E)=0.712 E(BOND)=676.764 E(ANGL)=228.019 | | E(DIHE)=2821.667 E(IMPR)=57.555 E(VDW )=1926.342 E(ELEC)=-27139.928 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=51.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21374.439 grad(E)=0.473 E(BOND)=676.617 E(ANGL)=227.897 | | E(DIHE)=2821.785 E(IMPR)=57.342 E(VDW )=1927.705 E(ELEC)=-27141.892 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=51.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21374.499 grad(E)=0.581 E(BOND)=676.639 E(ANGL)=227.899 | | E(DIHE)=2821.825 E(IMPR)=57.402 E(VDW )=1928.140 E(ELEC)=-27142.508 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=51.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21375.402 grad(E)=0.529 E(BOND)=676.774 E(ANGL)=227.826 | | E(DIHE)=2821.823 E(IMPR)=57.391 E(VDW )=1929.385 E(ELEC)=-27144.739 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=51.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21375.499 grad(E)=0.722 E(BOND)=676.921 E(ANGL)=227.846 | | E(DIHE)=2821.825 E(IMPR)=57.541 E(VDW )=1929.954 E(ELEC)=-27145.743 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=51.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21376.172 grad(E)=0.858 E(BOND)=677.271 E(ANGL)=227.922 | | E(DIHE)=2821.783 E(IMPR)=57.823 E(VDW )=1931.837 E(ELEC)=-27148.952 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=51.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21376.253 grad(E)=0.621 E(BOND)=677.144 E(ANGL)=227.876 | | E(DIHE)=2821.792 E(IMPR)=57.583 E(VDW )=1931.368 E(ELEC)=-27148.162 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=51.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.116 grad(E)=0.426 E(BOND)=676.937 E(ANGL)=227.784 | | E(DIHE)=2821.747 E(IMPR)=57.557 E(VDW )=1932.414 E(ELEC)=-27149.623 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=51.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.489 grad(E)=0.567 E(BOND)=676.922 E(ANGL)=227.822 | | E(DIHE)=2821.701 E(IMPR)=57.774 E(VDW )=1933.705 E(ELEC)=-27151.391 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=51.787 | | 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= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-21378.361 grad(E)=0.802 E(BOND)=676.423 E(ANGL)=227.671 | | E(DIHE)=2821.651 E(IMPR)=57.882 E(VDW )=1935.445 E(ELEC)=-27153.440 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=51.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21378.382 grad(E)=0.691 E(BOND)=676.452 E(ANGL)=227.669 | | E(DIHE)=2821.655 E(IMPR)=57.798 E(VDW )=1935.210 E(ELEC)=-27153.169 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=51.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21378.885 grad(E)=0.897 E(BOND)=676.364 E(ANGL)=227.696 | | E(DIHE)=2821.604 E(IMPR)=57.861 E(VDW )=1936.760 E(ELEC)=-27155.210 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=51.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21379.003 grad(E)=0.588 E(BOND)=676.344 E(ANGL)=227.659 | | E(DIHE)=2821.619 E(IMPR)=57.655 E(VDW )=1936.285 E(ELEC)=-27154.592 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=51.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-21379.675 grad(E)=0.405 E(BOND)=676.420 E(ANGL)=227.694 | | E(DIHE)=2821.583 E(IMPR)=57.509 E(VDW )=1937.123 E(ELEC)=-27155.995 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=51.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21379.896 grad(E)=0.557 E(BOND)=676.617 E(ANGL)=227.809 | | E(DIHE)=2821.559 E(IMPR)=57.578 E(VDW )=1937.961 E(ELEC)=-27157.378 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=51.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21380.753 grad(E)=0.549 E(BOND)=677.057 E(ANGL)=228.005 | | E(DIHE)=2821.496 E(IMPR)=57.501 E(VDW )=1939.469 E(ELEC)=-27160.149 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=51.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21380.757 grad(E)=0.587 E(BOND)=677.104 E(ANGL)=228.029 | | E(DIHE)=2821.492 E(IMPR)=57.525 E(VDW )=1939.578 E(ELEC)=-27160.347 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=51.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21381.388 grad(E)=0.786 E(BOND)=677.489 E(ANGL)=227.972 | | E(DIHE)=2821.350 E(IMPR)=57.865 E(VDW )=1941.001 E(ELEC)=-27162.950 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=51.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21381.436 grad(E)=0.608 E(BOND)=677.374 E(ANGL)=227.962 | | E(DIHE)=2821.378 E(IMPR)=57.676 E(VDW )=1940.699 E(ELEC)=-27162.404 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=51.695 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.219 grad(E)=0.520 E(BOND)=677.464 E(ANGL)=227.696 | | E(DIHE)=2821.283 E(IMPR)=57.709 E(VDW )=1941.721 E(ELEC)=-27164.055 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=51.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21382.237 grad(E)=0.602 E(BOND)=677.511 E(ANGL)=227.669 | | E(DIHE)=2821.267 E(IMPR)=57.778 E(VDW )=1941.904 E(ELEC)=-27164.346 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=51.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.758 grad(E)=0.820 E(BOND)=677.571 E(ANGL)=227.455 | | E(DIHE)=2821.234 E(IMPR)=57.997 E(VDW )=1943.041 E(ELEC)=-27166.097 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=51.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21382.824 grad(E)=0.595 E(BOND)=677.525 E(ANGL)=227.489 | | E(DIHE)=2821.241 E(IMPR)=57.802 E(VDW )=1942.753 E(ELEC)=-27165.659 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=51.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21383.576 grad(E)=0.411 E(BOND)=677.582 E(ANGL)=227.396 | | E(DIHE)=2821.223 E(IMPR)=57.749 E(VDW )=1943.495 E(ELEC)=-27167.065 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=51.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21383.657 grad(E)=0.534 E(BOND)=677.688 E(ANGL)=227.404 | | E(DIHE)=2821.218 E(IMPR)=57.840 E(VDW )=1943.837 E(ELEC)=-27167.700 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=51.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21384.236 grad(E)=0.718 E(BOND)=677.982 E(ANGL)=227.379 | | E(DIHE)=2821.179 E(IMPR)=58.034 E(VDW )=1944.605 E(ELEC)=-27169.569 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=51.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21384.247 grad(E)=0.628 E(BOND)=677.932 E(ANGL)=227.373 | | E(DIHE)=2821.183 E(IMPR)=57.956 E(VDW )=1944.511 E(ELEC)=-27169.344 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=51.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.937 grad(E)=0.438 E(BOND)=678.184 E(ANGL)=227.328 | | E(DIHE)=2821.211 E(IMPR)=57.841 E(VDW )=1945.134 E(ELEC)=-27170.870 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=51.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21384.958 grad(E)=0.512 E(BOND)=678.268 E(ANGL)=227.340 | | E(DIHE)=2821.218 E(IMPR)=57.880 E(VDW )=1945.264 E(ELEC)=-27171.182 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=51.905 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21385.626 grad(E)=0.370 E(BOND)=678.036 E(ANGL)=227.212 | | E(DIHE)=2821.329 E(IMPR)=57.731 E(VDW )=1945.724 E(ELEC)=-27171.913 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=51.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21385.762 grad(E)=0.516 E(BOND)=677.965 E(ANGL)=227.184 | | E(DIHE)=2821.411 E(IMPR)=57.786 E(VDW )=1946.052 E(ELEC)=-27172.420 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=51.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21386.442 grad(E)=0.719 E(BOND)=677.498 E(ANGL)=227.017 | | E(DIHE)=2821.501 E(IMPR)=57.810 E(VDW )=1946.889 E(ELEC)=-27173.341 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=51.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21386.458 grad(E)=0.619 E(BOND)=677.533 E(ANGL)=227.021 | | E(DIHE)=2821.488 E(IMPR)=57.750 E(VDW )=1946.775 E(ELEC)=-27173.219 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=51.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21386.904 grad(E)=0.745 E(BOND)=677.493 E(ANGL)=226.982 | | E(DIHE)=2821.529 E(IMPR)=57.818 E(VDW )=1947.504 E(ELEC)=-27174.393 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=51.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21386.971 grad(E)=0.523 E(BOND)=677.475 E(ANGL)=226.974 | | E(DIHE)=2821.517 E(IMPR)=57.669 E(VDW )=1947.309 E(ELEC)=-27174.084 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=51.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21387.532 grad(E)=0.366 E(BOND)=677.613 E(ANGL)=226.946 | | E(DIHE)=2821.558 E(IMPR)=57.550 E(VDW )=1947.658 E(ELEC)=-27175.049 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=51.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21387.758 grad(E)=0.506 E(BOND)=677.920 E(ANGL)=227.007 | | E(DIHE)=2821.611 E(IMPR)=57.569 E(VDW )=1948.069 E(ELEC)=-27176.156 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=51.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21388.107 grad(E)=0.928 E(BOND)=678.109 E(ANGL)=226.868 | | E(DIHE)=2821.634 E(IMPR)=57.900 E(VDW )=1948.802 E(ELEC)=-27177.616 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=51.909 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21388.241 grad(E)=0.582 E(BOND)=678.000 E(ANGL)=226.889 | | E(DIHE)=2821.624 E(IMPR)=57.610 E(VDW )=1948.546 E(ELEC)=-27177.114 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=51.915 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21388.864 grad(E)=0.362 E(BOND)=677.962 E(ANGL)=226.671 | | E(DIHE)=2821.569 E(IMPR)=57.531 E(VDW )=1949.029 E(ELEC)=-27177.772 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=51.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21388.921 grad(E)=0.452 E(BOND)=678.009 E(ANGL)=226.620 | | E(DIHE)=2821.549 E(IMPR)=57.585 E(VDW )=1949.230 E(ELEC)=-27178.038 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=51.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.490 grad(E)=0.364 E(BOND)=677.991 E(ANGL)=226.387 | | E(DIHE)=2821.511 E(IMPR)=57.542 E(VDW )=1949.589 E(ELEC)=-27178.625 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=51.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21389.592 grad(E)=0.522 E(BOND)=678.058 E(ANGL)=226.284 | | E(DIHE)=2821.492 E(IMPR)=57.634 E(VDW )=1949.824 E(ELEC)=-27178.998 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=51.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21390.008 grad(E)=0.773 E(BOND)=678.523 E(ANGL)=226.358 | | E(DIHE)=2821.419 E(IMPR)=57.775 E(VDW )=1950.385 E(ELEC)=-27180.523 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=51.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21390.078 grad(E)=0.541 E(BOND)=678.360 E(ANGL)=226.314 | | E(DIHE)=2821.438 E(IMPR)=57.617 E(VDW )=1950.228 E(ELEC)=-27180.105 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=51.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21390.569 grad(E)=0.475 E(BOND)=678.821 E(ANGL)=226.540 | | E(DIHE)=2821.410 E(IMPR)=57.537 E(VDW )=1950.637 E(ELEC)=-27181.473 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=51.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21390.569 grad(E)=0.479 E(BOND)=678.826 E(ANGL)=226.543 | | E(DIHE)=2821.410 E(IMPR)=57.539 E(VDW )=1950.641 E(ELEC)=-27181.486 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=51.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.056 grad(E)=0.385 E(BOND)=679.068 E(ANGL)=226.711 | | E(DIHE)=2821.401 E(IMPR)=57.411 E(VDW )=1950.984 E(ELEC)=-27182.497 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=51.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21391.093 grad(E)=0.495 E(BOND)=679.190 E(ANGL)=226.793 | | E(DIHE)=2821.399 E(IMPR)=57.442 E(VDW )=1951.110 E(ELEC)=-27182.862 | | E(HARM)=0.000 E(CDIH)=4.161 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.599 grad(E)=0.481 E(BOND)=679.248 E(ANGL)=226.800 | | E(DIHE)=2821.328 E(IMPR)=57.479 E(VDW )=1951.533 E(ELEC)=-27183.801 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=51.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21391.600 grad(E)=0.465 E(BOND)=679.243 E(ANGL)=226.797 | | E(DIHE)=2821.330 E(IMPR)=57.468 E(VDW )=1951.519 E(ELEC)=-27183.771 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=51.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.176 grad(E)=0.355 E(BOND)=678.971 E(ANGL)=226.627 | | E(DIHE)=2821.208 E(IMPR)=57.419 E(VDW )=1951.913 E(ELEC)=-27184.190 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=51.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21392.228 grad(E)=0.462 E(BOND)=678.920 E(ANGL)=226.594 | | E(DIHE)=2821.162 E(IMPR)=57.474 E(VDW )=1952.076 E(ELEC)=-27184.357 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=51.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21392.535 grad(E)=0.842 E(BOND)=678.720 E(ANGL)=226.732 | | E(DIHE)=2820.971 E(IMPR)=57.722 E(VDW )=1952.693 E(ELEC)=-27185.285 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=51.730 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21392.640 grad(E)=0.538 E(BOND)=678.750 E(ANGL)=226.663 | | E(DIHE)=2821.034 E(IMPR)=57.497 E(VDW )=1952.483 E(ELEC)=-27184.976 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=51.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.142 grad(E)=0.355 E(BOND)=678.714 E(ANGL)=226.887 | | E(DIHE)=2820.895 E(IMPR)=57.423 E(VDW )=1952.896 E(ELEC)=-27185.848 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=51.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21393.167 grad(E)=0.429 E(BOND)=678.734 E(ANGL)=226.970 | | E(DIHE)=2820.858 E(IMPR)=57.462 E(VDW )=1953.014 E(ELEC)=-27186.092 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=51.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.625 grad(E)=0.368 E(BOND)=678.766 E(ANGL)=227.088 | | E(DIHE)=2820.803 E(IMPR)=57.400 E(VDW )=1953.323 E(ELEC)=-27186.894 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=51.729 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.695 grad(E)=0.525 E(BOND)=678.838 E(ANGL)=227.189 | | E(DIHE)=2820.773 E(IMPR)=57.459 E(VDW )=1953.504 E(ELEC)=-27187.352 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=51.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.956 grad(E)=0.693 E(BOND)=678.934 E(ANGL)=227.298 | | E(DIHE)=2820.753 E(IMPR)=57.471 E(VDW )=1954.006 E(ELEC)=-27188.298 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=51.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21394.045 grad(E)=0.425 E(BOND)=678.873 E(ANGL)=227.244 | | E(DIHE)=2820.759 E(IMPR)=57.341 E(VDW )=1953.835 E(ELEC)=-27187.982 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=51.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-21394.412 grad(E)=0.298 E(BOND)=678.741 E(ANGL)=227.109 | | E(DIHE)=2820.775 E(IMPR)=57.250 E(VDW )=1954.053 E(ELEC)=-27188.193 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=51.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21394.609 grad(E)=0.392 E(BOND)=678.672 E(ANGL)=226.985 | | E(DIHE)=2820.803 E(IMPR)=57.241 E(VDW )=1954.375 E(ELEC)=-27188.495 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=51.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-21395.101 grad(E)=0.440 E(BOND)=678.883 E(ANGL)=226.670 | | E(DIHE)=2820.863 E(IMPR)=57.380 E(VDW )=1954.808 E(ELEC)=-27189.514 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=51.643 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21395.102 grad(E)=0.452 E(BOND)=678.893 E(ANGL)=226.663 | | E(DIHE)=2820.865 E(IMPR)=57.391 E(VDW )=1954.821 E(ELEC)=-27189.541 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=51.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21395.380 grad(E)=0.715 E(BOND)=679.389 E(ANGL)=226.500 | | E(DIHE)=2820.870 E(IMPR)=57.743 E(VDW )=1955.207 E(ELEC)=-27190.922 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=51.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21395.445 grad(E)=0.479 E(BOND)=679.213 E(ANGL)=226.532 | | E(DIHE)=2820.868 E(IMPR)=57.534 E(VDW )=1955.088 E(ELEC)=-27190.505 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=51.645 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.861 grad(E)=0.339 E(BOND)=679.474 E(ANGL)=226.467 | | E(DIHE)=2820.881 E(IMPR)=57.620 E(VDW )=1955.301 E(ELEC)=-27191.442 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=51.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21395.881 grad(E)=0.411 E(BOND)=679.568 E(ANGL)=226.463 | | E(DIHE)=2820.885 E(IMPR)=57.696 E(VDW )=1955.360 E(ELEC)=-27191.697 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=51.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.286 grad(E)=0.376 E(BOND)=679.449 E(ANGL)=226.378 | | E(DIHE)=2820.971 E(IMPR)=57.732 E(VDW )=1955.548 E(ELEC)=-27192.193 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=51.691 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21396.314 grad(E)=0.486 E(BOND)=679.435 E(ANGL)=226.367 | | E(DIHE)=2821.002 E(IMPR)=57.806 E(VDW )=1955.615 E(ELEC)=-27192.364 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=51.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.697 grad(E)=0.470 E(BOND)=679.262 E(ANGL)=226.216 | | E(DIHE)=2821.137 E(IMPR)=57.781 E(VDW )=1955.901 E(ELEC)=-27192.821 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=51.736 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21396.702 grad(E)=0.417 E(BOND)=679.271 E(ANGL)=226.225 | | E(DIHE)=2821.122 E(IMPR)=57.756 E(VDW )=1955.870 E(ELEC)=-27192.773 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=51.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21397.096 grad(E)=0.314 E(BOND)=679.200 E(ANGL)=226.051 | | E(DIHE)=2821.193 E(IMPR)=57.663 E(VDW )=1956.038 E(ELEC)=-27193.136 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=51.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21397.167 grad(E)=0.441 E(BOND)=679.207 E(ANGL)=225.973 | | E(DIHE)=2821.240 E(IMPR)=57.689 E(VDW )=1956.150 E(ELEC)=-27193.367 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=51.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21397.504 grad(E)=0.549 E(BOND)=679.332 E(ANGL)=225.962 | | E(DIHE)=2821.289 E(IMPR)=57.723 E(VDW )=1956.278 E(ELEC)=-27194.127 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=51.870 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21397.532 grad(E)=0.420 E(BOND)=679.286 E(ANGL)=225.952 | | E(DIHE)=2821.278 E(IMPR)=57.650 E(VDW )=1956.249 E(ELEC)=-27193.964 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=51.855 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21397.942 grad(E)=0.323 E(BOND)=679.311 E(ANGL)=226.023 | | E(DIHE)=2821.307 E(IMPR)=57.561 E(VDW )=1956.239 E(ELEC)=-27194.410 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=51.884 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21397.967 grad(E)=0.404 E(BOND)=679.351 E(ANGL)=226.066 | | E(DIHE)=2821.317 E(IMPR)=57.581 E(VDW )=1956.238 E(ELEC)=-27194.552 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=51.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21398.228 grad(E)=0.623 E(BOND)=679.316 E(ANGL)=225.990 | | E(DIHE)=2821.292 E(IMPR)=57.752 E(VDW )=1956.114 E(ELEC)=-27194.701 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=51.883 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21398.266 grad(E)=0.446 E(BOND)=679.307 E(ANGL)=225.998 | | E(DIHE)=2821.298 E(IMPR)=57.634 E(VDW )=1956.145 E(ELEC)=-27194.663 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=51.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21398.602 grad(E)=0.348 E(BOND)=679.239 E(ANGL)=225.844 | | E(DIHE)=2821.254 E(IMPR)=57.672 E(VDW )=1956.003 E(ELEC)=-27194.615 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=51.864 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21398.608 grad(E)=0.394 E(BOND)=679.238 E(ANGL)=225.828 | | E(DIHE)=2821.248 E(IMPR)=57.704 E(VDW )=1955.983 E(ELEC)=-27194.608 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=51.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.909 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.289 E(NOE)= 4.164 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.828 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.046 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.512 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.212 E(NOE)= 2.250 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.304 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.224 E(NOE)= 2.503 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.918 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.976 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.909 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.289 E(NOE)= 4.164 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.828 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.132 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.427 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.187 E(NOE)= 1.744 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.873 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.178 E(NOE)= 1.582 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.046 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.248 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.334 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.147 E(NOE)= 1.078 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.626 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.726 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.176 E(NOE)= 1.541 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.300 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.809 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.109 E(NOE)= 0.592 ========== spectrum 1 restraint 263 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.225 ========== spectrum 1 restraint 282 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.205 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.165 E(NOE)= 1.369 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.465 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.105 E(NOE)= 0.556 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.841 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.141 E(NOE)= 1.001 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.512 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.212 E(NOE)= 2.250 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.646 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.166 E(NOE)= 1.380 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.976 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.795 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.874 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.304 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.224 E(NOE)= 2.503 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 32 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 32 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.266996E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.606 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.605905 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 N | 21 CA ) 1.408 1.458 -0.050 0.629 250.000 ( 31 N | 31 CA ) 1.408 1.458 -0.050 0.632 250.000 ( 95 C | 96 N ) 1.271 1.329 -0.058 0.828 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.674 250.000 ( 111 N | 111 CA ) 1.408 1.458 -0.050 0.626 250.000 ( 112 N | 112 CA ) 1.402 1.458 -0.056 0.774 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186524E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 C ) 105.778 111.140 -5.361 2.189 250.000 ( 31 HN | 31 N | 31 CA ) 113.702 119.237 -5.535 0.467 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.578 109.283 -5.706 0.496 50.000 ( 30 C | 31 N | 31 HN ) 124.898 119.249 5.649 0.486 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.192 108.693 5.499 0.461 50.000 ( 40 N | 40 CA | 40 C ) 105.418 111.140 -5.722 2.493 250.000 ( 42 HB | 42 CB | 42 CG1 ) 102.911 108.128 -5.217 0.414 50.000 ( 63 CA | 63 CB | 63 HB2 ) 103.560 109.283 -5.724 0.499 50.000 ( 74 HN | 74 N | 74 CA ) 113.115 119.237 -6.122 0.571 50.000 ( 77 CA | 77 CB | 77 HB ) 101.561 108.278 -6.716 0.687 50.000 ( 80 CB | 80 CG | 80 HG ) 103.509 109.249 -5.740 0.502 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.055 109.469 5.586 0.475 50.000 ( 100 N | 100 CA | 100 HA ) 102.939 108.051 -5.112 0.398 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.123 109.283 -6.161 0.578 50.000 ( 112 HN | 112 N | 112 CA ) 113.891 119.237 -5.346 0.435 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.960 109.283 -7.323 0.817 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.020 125.190 -6.170 0.580 50.000 ( 123 HN | 123 N | 123 CA ) 112.015 119.237 -7.222 0.794 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.026 109.283 -5.257 0.421 50.000 ( 122 C | 123 N | 123 HN ) 125.454 119.249 6.205 0.586 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.013 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01270 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.773 180.000 5.227 0.832 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.500 180.000 -5.500 0.921 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.436 180.000 -6.564 1.313 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.790 180.000 6.210 1.175 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.448 180.000 -7.552 1.737 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -169.243 180.000 -10.757 3.525 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.745 180.000 -5.255 0.841 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 173.948 180.000 6.052 1.116 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) -171.629 180.000 -8.371 2.135 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.821 180.000 6.179 1.163 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.685 180.000 5.315 0.860 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.576 180.000 -7.424 1.679 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.493 180.000 -7.507 1.717 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.779 180.000 -7.221 1.588 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.202 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.20238 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5854 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5854 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 201718 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4417.673 grad(E)=2.492 E(BOND)=57.008 E(ANGL)=176.379 | | E(DIHE)=564.250 E(IMPR)=57.704 E(VDW )=-534.165 E(ELEC)=-4794.848 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=51.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5854 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_1.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= 5854 current= 0 HEAP: maximum use= 2686035 current use= 822672 X-PLOR: total CPU time= 1068.9000 s X-PLOR: entry time at 01:13:20 11-Sep-04 X-PLOR: exit time at 01:31:10 11-Sep-04