XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:26:14 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_9.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -751.55 COOR>REMARK E-NOE_restraints: 38.9559 COOR>REMARK E-CDIH_restraints: 5.40873 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.303768E-02 COOR>REMARK RMS-CDIH_restraints: 0.692739 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 24 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:57 created by user: COOR>ATOM 1 HA MET 1 1.585 -0.666 -1.940 1.00 0.00 COOR>ATOM 2 CB MET 1 2.089 1.413 -1.832 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:30 $ X-PLOR>!$RCSfile: waterrefine9.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.184000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.016000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.628000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -48.327000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.884000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -64.477000 X-PLOR>evaluate ($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= 1999(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 141(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2074(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2722(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2074(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2722(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2074(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2722(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2074(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 166(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2722(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2194(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3686(MAXT= 36000) NGRP= 206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2842(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3902(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2368(MAXA= 36000) NBOND= 2257(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3016(MAXA= 36000) NBOND= 2689(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2503(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 309(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2533(MAXA= 36000) NBOND= 2367(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3181(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2533(MAXA= 36000) NBOND= 2367(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3181(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3280(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 2923(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3929(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3088(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3736(MAXA= 36000) NBOND= 3169(MAXB= 36000) NTHETA= 4200(MAXT= 36000) NGRP= 720(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3115(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3115(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3115(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3832(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 4232(MAXT= 36000) NGRP= 752(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3865(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 4243(MAXT= 36000) NGRP= 763(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 2903(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3335(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 803(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3529(MAXA= 36000) NBOND= 3031(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3463(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3610(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3610(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3610(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 4217(MAXT= 36000) NGRP= 737(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4433(MAXT= 36000) NGRP= 953(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4447(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 4437(MAXT= 36000) NGRP= 957(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3994(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4502(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4156(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4804(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4556(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4354(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 4406(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5002(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 4622(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4606(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4490(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5254(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4706(MAXT= 36000) NGRP= 1226(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4804(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4556(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5452(MAXA= 36000) NBOND= 4313(MAXB= 36000) NTHETA= 4772(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4867(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4867(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 4885(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 4583(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5533(MAXA= 36000) NBOND= 4367(MAXB= 36000) NTHETA= 4799(MAXT= 36000) NGRP= 1319(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5011(MAXA= 36000) NBOND= 4019(MAXB= 36000) NTHETA= 4625(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5659(MAXA= 36000) NBOND= 4451(MAXB= 36000) NTHETA= 4841(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 4851(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5080(MAXA= 36000) NBOND= 4065(MAXB= 36000) NTHETA= 4648(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5728(MAXA= 36000) NBOND= 4497(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4681(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4563(MAXB= 36000) NTHETA= 4897(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5329(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4731(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5977(MAXA= 36000) NBOND= 4663(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1467(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5491(MAXA= 36000) NBOND= 4339(MAXB= 36000) NTHETA= 4785(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6139(MAXA= 36000) NBOND= 4771(MAXB= 36000) NTHETA= 5001(MAXT= 36000) NGRP= 1521(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 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= 5656(MAXA= 36000) NBOND= 4449(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6304(MAXA= 36000) NBOND= 4881(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1576(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4541(MAXB= 36000) NTHETA= 4886(MAXT= 36000) NGRP= 1406(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 4973(MAXB= 36000) NTHETA= 5102(MAXT= 36000) NGRP= 1622(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(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= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(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 5890 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 3 atoms have been selected out of 5890 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5890 SELRPN: 1960 atoms have been selected out of 5890 SELRPN: 1960 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11790 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14978 exclusions, 5050 interactions(1-4) and 9928 GB exclusions NBONDS: found 557372 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11224.358 grad(E)=13.939 E(BOND)=146.469 E(ANGL)=93.653 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1100.039 E(ELEC)=-13522.185 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11314.351 grad(E)=12.831 E(BOND)=150.527 E(ANGL)=99.498 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1091.357 E(ELEC)=-13613.398 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11475.306 grad(E)=12.212 E(BOND)=250.420 E(ANGL)=239.889 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1058.133 E(ELEC)=-13981.413 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11661.628 grad(E)=11.174 E(BOND)=391.459 E(ANGL)=153.845 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1033.858 E(ELEC)=-14198.456 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11738.331 grad(E)=11.500 E(BOND)=643.869 E(ANGL)=103.574 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1008.381 E(ELEC)=-14451.820 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11999.382 grad(E)=11.135 E(BOND)=687.472 E(ANGL)=107.137 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1009.522 E(ELEC)=-14761.179 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12175.261 grad(E)=12.824 E(BOND)=1039.264 E(ANGL)=134.821 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1029.925 E(ELEC)=-15336.936 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12585.053 grad(E)=15.354 E(BOND)=893.564 E(ANGL)=203.802 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1092.029 E(ELEC)=-15732.115 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12586.815 grad(E)=14.856 E(BOND)=892.744 E(ANGL)=185.086 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1085.994 E(ELEC)=-15708.306 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13042.745 grad(E)=13.080 E(BOND)=845.572 E(ANGL)=172.937 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1145.010 E(ELEC)=-16163.930 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13042.868 grad(E)=13.004 E(BOND)=843.889 E(ANGL)=168.898 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1143.485 E(ELEC)=-16156.805 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13225.180 grad(E)=11.864 E(BOND)=554.855 E(ANGL)=148.991 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1132.201 E(ELEC)=-16018.894 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13232.619 grad(E)=11.251 E(BOND)=588.553 E(ANGL)=129.447 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1133.639 E(ELEC)=-16041.923 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13319.074 grad(E)=10.728 E(BOND)=486.808 E(ANGL)=107.423 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1130.606 E(ELEC)=-16001.577 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13335.524 grad(E)=11.065 E(BOND)=439.149 E(ANGL)=113.285 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1129.077 E(ELEC)=-15974.700 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13406.364 grad(E)=11.303 E(BOND)=364.896 E(ANGL)=197.137 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1112.533 E(ELEC)=-16038.596 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13407.746 grad(E)=11.074 E(BOND)=372.107 E(ANGL)=178.996 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1114.327 E(ELEC)=-16030.841 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13521.862 grad(E)=10.913 E(BOND)=320.285 E(ANGL)=172.202 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1102.409 E(ELEC)=-16074.423 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-13613.030 grad(E)=11.834 E(BOND)=327.280 E(ANGL)=171.315 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1090.590 E(ELEC)=-16159.881 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557522 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13829.370 grad(E)=12.290 E(BOND)=499.565 E(ANGL)=144.452 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1048.736 E(ELEC)=-16479.788 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13829.913 grad(E)=12.431 E(BOND)=513.610 E(ANGL)=148.082 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1047.416 E(ELEC)=-16496.687 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13940.207 grad(E)=11.878 E(BOND)=819.556 E(ANGL)=147.181 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1000.194 E(ELEC)=-16864.802 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13975.444 grad(E)=10.809 E(BOND)=685.408 E(ANGL)=111.728 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1013.364 E(ELEC)=-16743.610 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14025.835 grad(E)=10.585 E(BOND)=624.136 E(ANGL)=111.033 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1008.287 E(ELEC)=-16726.956 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-14055.567 grad(E)=10.871 E(BOND)=568.086 E(ANGL)=119.053 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1000.999 E(ELEC)=-16701.370 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14115.392 grad(E)=11.735 E(BOND)=480.949 E(ANGL)=163.548 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1004.435 E(ELEC)=-16721.990 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14120.308 grad(E)=11.201 E(BOND)=495.154 E(ANGL)=141.297 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1003.149 E(ELEC)=-16717.573 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14212.262 grad(E)=11.055 E(BOND)=456.688 E(ANGL)=147.561 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1018.182 E(ELEC)=-16792.359 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14232.565 grad(E)=11.488 E(BOND)=459.094 E(ANGL)=166.588 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1035.618 E(ELEC)=-16851.530 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14280.783 grad(E)=12.045 E(BOND)=433.282 E(ANGL)=154.919 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1047.642 E(ELEC)=-16874.292 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14303.591 grad(E)=10.828 E(BOND)=436.923 E(ANGL)=124.975 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1042.749 E(ELEC)=-16865.903 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14361.997 grad(E)=10.603 E(BOND)=448.729 E(ANGL)=118.993 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1046.923 E(ELEC)=-16934.307 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14440.851 grad(E)=11.505 E(BOND)=580.481 E(ANGL)=146.625 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1071.821 E(ELEC)=-17197.444 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-14446.605 grad(E)=11.019 E(BOND)=542.771 E(ANGL)=131.343 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1065.619 E(ELEC)=-17144.002 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557875 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-14543.010 grad(E)=11.717 E(BOND)=691.764 E(ANGL)=160.486 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1111.296 E(ELEC)=-17464.221 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-14548.043 grad(E)=11.257 E(BOND)=652.765 E(ANGL)=143.821 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1100.457 E(ELEC)=-17402.751 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14671.163 grad(E)=10.910 E(BOND)=596.703 E(ANGL)=119.269 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1150.335 E(ELEC)=-17495.136 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14673.172 grad(E)=11.114 E(BOND)=595.771 E(ANGL)=123.440 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1159.171 E(ELEC)=-17509.219 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-14759.986 grad(E)=10.971 E(BOND)=552.226 E(ANGL)=139.878 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1213.674 E(ELEC)=-17623.429 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-14761.667 grad(E)=10.819 E(BOND)=551.658 E(ANGL)=132.320 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1206.111 E(ELEC)=-17609.421 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5890 X-PLOR> vector do (refx=x) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14978 exclusions, 5050 interactions(1-4) and 9928 GB exclusions NBONDS: found 557978 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 =-14761.667 grad(E)=10.819 E(BOND)=551.658 E(ANGL)=132.320 | | E(DIHE)=913.066 E(IMPR)=0.234 E(VDW )=1206.111 E(ELEC)=-17609.421 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14758.755 grad(E)=10.496 E(BOND)=543.682 E(ANGL)=131.180 | | E(DIHE)=913.000 E(IMPR)=13.835 E(VDW )=1204.515 E(ELEC)=-17609.158 | | E(HARM)=0.001 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=38.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.808 grad(E)=10.768 E(BOND)=550.059 E(ANGL)=132.091 | | E(DIHE)=913.053 E(IMPR)=0.234 E(VDW )=1205.794 E(ELEC)=-17609.369 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=38.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.548 grad(E)=10.600 E(BOND)=546.853 E(ANGL)=131.633 | | E(DIHE)=913.026 E(IMPR)=13.788 E(VDW )=1205.154 E(ELEC)=-17609.264 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=38.898 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14764.151 grad(E)=10.759 E(BOND)=549.802 E(ANGL)=132.055 | | E(DIHE)=913.051 E(IMPR)=0.234 E(VDW )=1205.743 E(ELEC)=-17609.361 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=38.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14766.131 grad(E)=10.711 E(BOND)=548.324 E(ANGL)=131.843 | | E(DIHE)=913.039 E(IMPR)=0.234 E(VDW )=1205.448 E(ELEC)=-17609.312 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=38.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.118 grad(E)=10.687 E(BOND)=547.587 E(ANGL)=131.738 | | E(DIHE)=913.033 E(IMPR)=0.234 E(VDW )=1205.301 E(ELEC)=-17609.288 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=38.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.611 grad(E)=10.675 E(BOND)=547.220 E(ANGL)=131.686 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.228 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.305 grad(E)=10.606 E(BOND)=547.036 E(ANGL)=131.659 | | E(DIHE)=913.028 E(IMPR)=13.786 E(VDW )=1205.191 E(ELEC)=-17609.270 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=38.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.219 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.184 grad(E)=10.609 E(BOND)=547.127 E(ANGL)=131.672 | | E(DIHE)=913.029 E(IMPR)=13.784 E(VDW )=1205.209 E(ELEC)=-17609.273 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=38.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.219 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.124 grad(E)=10.610 E(BOND)=547.173 E(ANGL)=131.679 | | E(DIHE)=913.029 E(IMPR)=13.784 E(VDW )=1205.218 E(ELEC)=-17609.274 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.093 grad(E)=10.611 E(BOND)=547.196 E(ANGL)=131.682 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.223 E(ELEC)=-17609.275 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.078 grad(E)=10.611 E(BOND)=547.207 E(ANGL)=131.684 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.225 E(ELEC)=-17609.275 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.071 grad(E)=10.611 E(BOND)=547.213 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.226 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.067 grad(E)=10.612 E(BOND)=547.216 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.612 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.613 grad(E)=10.675 E(BOND)=547.218 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.675 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14764.494 grad(E)=10.355 E(BOND)=539.379 E(ANGL)=130.562 | | E(DIHE)=912.962 E(IMPR)=13.900 E(VDW )=1203.623 E(ELEC)=-17609.016 | | E(HARM)=0.001 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=38.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14756.117 grad(E)=10.562 E(BOND)=545.673 E(ANGL)=131.464 | | E(DIHE)=913.016 E(IMPR)=13.806 E(VDW )=1204.914 E(ELEC)=-17609.225 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=38.884 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.144 grad(E)=10.610 E(BOND)=547.158 E(ANGL)=131.677 | | E(DIHE)=913.029 E(IMPR)=13.784 E(VDW )=1205.215 E(ELEC)=-17609.274 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.065 grad(E)=10.612 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=13.783 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.67953 -24.34929 -39.35481 velocity [A/ps] : 0.00666 -0.00860 0.00452 ang. mom. [amu A/ps] : 65131.65667-104345.35860 13086.83837 kin. ener. [Kcal/mol] : 0.04881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.67953 -24.34929 -39.35481 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)=-13059.553 E(kin)=1708.061 temperature=97.288 | | Etotal =-14767.614 grad(E)=10.676 E(BOND)=547.217 E(ANGL)=131.685 | | E(DIHE)=913.029 E(IMPR)=0.234 E(VDW )=1205.227 E(ELEC)=-17609.276 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12748.331 E(kin)=1770.086 temperature=100.820 | | Etotal =-14518.417 grad(E)=14.828 E(BOND)=769.478 E(ANGL)=515.542 | | E(DIHE)=869.430 E(IMPR)=49.927 E(VDW )=827.266 E(ELEC)=-18337.027 | | E(HARM)=751.589 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=30.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12720.145 E(kin)=1713.696 temperature=97.608 | | Etotal =-14433.841 grad(E)=14.114 E(BOND)=710.343 E(ANGL)=428.451 | | E(DIHE)=881.954 E(IMPR)=40.253 E(VDW )=817.144 E(ELEC)=-17995.546 | | E(HARM)=658.295 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=19.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.065 E(kin)=137.882 temperature=7.853 | | Etotal =126.208 grad(E)=1.451 E(BOND)=76.089 E(ANGL)=83.742 | | E(DIHE)=12.859 E(IMPR)=12.093 E(VDW )=122.399 E(ELEC)=254.410 | | E(HARM)=301.062 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13125.477 E(kin)=1791.025 temperature=102.013 | | Etotal =-14916.502 grad(E)=14.174 E(BOND)=598.301 E(ANGL)=552.032 | | E(DIHE)=860.393 E(IMPR)=79.669 E(VDW )=795.184 E(ELEC)=-18589.442 | | E(HARM)=761.802 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=19.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12960.965 E(kin)=1818.858 temperature=103.598 | | Etotal =-14779.823 grad(E)=13.725 E(BOND)=686.562 E(ANGL)=496.514 | | E(DIHE)=861.295 E(IMPR)=70.517 E(VDW )=824.738 E(ELEC)=-18536.461 | | E(HARM)=787.895 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=24.062 | | 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)=95.719 E(kin)=72.963 temperature=4.156 | | Etotal =105.578 grad(E)=0.925 E(BOND)=71.402 E(ANGL)=42.152 | | E(DIHE)=2.582 E(IMPR)=7.024 E(VDW )=19.615 E(ELEC)=110.937 | | E(HARM)=19.562 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=4.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12840.555 E(kin)=1766.277 temperature=100.603 | | Etotal =-14606.832 grad(E)=13.920 E(BOND)=698.452 E(ANGL)=462.483 | | E(DIHE)=871.625 E(IMPR)=55.385 E(VDW )=820.941 E(ELEC)=-18266.004 | | E(HARM)=723.095 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=21.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.780 E(kin)=122.198 temperature=6.960 | | Etotal =208.479 grad(E)=1.232 E(BOND)=74.734 E(ANGL)=74.518 | | E(DIHE)=13.882 E(IMPR)=18.077 E(VDW )=87.736 E(ELEC)=334.160 | | E(HARM)=222.956 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=7.189 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13210.952 E(kin)=1796.318 temperature=102.314 | | Etotal =-15007.270 grad(E)=12.892 E(BOND)=707.533 E(ANGL)=435.985 | | E(DIHE)=874.484 E(IMPR)=59.044 E(VDW )=794.981 E(ELEC)=-18649.162 | | E(HARM)=750.680 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=15.977 | | 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)=-13185.350 E(kin)=1769.703 temperature=100.799 | | Etotal =-14955.053 grad(E)=13.267 E(BOND)=673.397 E(ANGL)=481.183 | | E(DIHE)=865.921 E(IMPR)=73.002 E(VDW )=823.072 E(ELEC)=-18623.922 | | E(HARM)=728.298 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=19.389 | | 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)=24.279 E(kin)=64.230 temperature=3.658 | | Etotal =63.596 grad(E)=0.971 E(BOND)=64.437 E(ANGL)=30.902 | | E(DIHE)=5.736 E(IMPR)=5.407 E(VDW )=23.886 E(ELEC)=44.433 | | E(HARM)=20.372 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=2.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12955.487 E(kin)=1767.419 temperature=100.668 | | Etotal =-14722.906 grad(E)=13.702 E(BOND)=690.101 E(ANGL)=468.716 | | E(DIHE)=869.723 E(IMPR)=61.257 E(VDW )=821.651 E(ELEC)=-18385.310 | | E(HARM)=724.829 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=21.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.463 E(kin)=106.455 temperature=6.063 | | Etotal =239.312 grad(E)=1.192 E(BOND)=72.436 E(ANGL)=64.016 | | E(DIHE)=12.111 E(IMPR)=17.221 E(VDW )=72.958 E(ELEC)=321.820 | | E(HARM)=182.439 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=6.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13308.946 E(kin)=1721.429 temperature=98.049 | | Etotal =-15030.375 grad(E)=13.217 E(BOND)=742.789 E(ANGL)=410.236 | | E(DIHE)=881.106 E(IMPR)=42.870 E(VDW )=783.901 E(ELEC)=-18613.418 | | E(HARM)=694.542 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=22.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13267.760 E(kin)=1770.887 temperature=100.866 | | Etotal =-15038.646 grad(E)=13.132 E(BOND)=668.881 E(ANGL)=427.757 | | E(DIHE)=878.119 E(IMPR)=50.088 E(VDW )=787.343 E(ELEC)=-18588.900 | | E(HARM)=713.763 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=19.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.488 E(kin)=44.410 temperature=2.530 | | Etotal =49.873 grad(E)=0.589 E(BOND)=58.488 E(ANGL)=20.482 | | E(DIHE)=4.594 E(IMPR)=4.163 E(VDW )=19.657 E(ELEC)=45.895 | | E(HARM)=18.746 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13033.555 E(kin)=1768.286 temperature=100.718 | | Etotal =-14801.841 grad(E)=13.560 E(BOND)=684.796 E(ANGL)=458.476 | | E(DIHE)=871.822 E(IMPR)=58.465 E(VDW )=813.074 E(ELEC)=-18436.207 | | E(HARM)=722.063 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=20.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=228.222 E(kin)=94.841 temperature=5.402 | | Etotal =249.533 grad(E)=1.102 E(BOND)=69.821 E(ANGL)=59.101 | | E(DIHE)=11.335 E(IMPR)=15.816 E(VDW )=65.647 E(ELEC)=293.214 | | E(HARM)=158.347 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.67885 -24.35314 -39.35384 velocity [A/ps] : 0.01094 -0.01536 -0.00918 ang. mom. [amu A/ps] : 171262.41507 189819.74107 -62394.29403 kin. ener. [Kcal/mol] : 0.15471 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.67885 -24.35314 -39.35384 velocity [A/ps] : 0.00966 0.02292 -0.01832 ang. mom. [amu A/ps] : 41279.95477 -84764.86110 85391.32933 kin. ener. [Kcal/mol] : 0.33577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.67885 -24.35314 -39.35384 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)=-12165.746 E(kin)=3559.170 temperature=202.723 | | Etotal =-15724.917 grad(E)=13.047 E(BOND)=742.789 E(ANGL)=410.236 | | E(DIHE)=881.106 E(IMPR)=42.870 E(VDW )=783.901 E(ELEC)=-18613.418 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=22.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9949.896 E(kin)=3258.035 temperature=185.571 | | Etotal =-13207.931 grad(E)=23.220 E(BOND)=1480.080 E(ANGL)=951.800 | | E(DIHE)=864.281 E(IMPR)=82.604 E(VDW )=631.737 E(ELEC)=-18451.488 | | E(HARM)=1204.838 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=23.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10807.221 E(kin)=3149.731 temperature=179.402 | | Etotal =-13956.952 grad(E)=20.756 E(BOND)=1196.601 E(ANGL)=796.081 | | E(DIHE)=868.156 E(IMPR)=69.009 E(VDW )=740.191 E(ELEC)=-18594.803 | | E(HARM)=938.906 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=22.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=707.249 E(kin)=229.818 temperature=13.090 | | Etotal =589.489 grad(E)=2.087 E(BOND)=143.201 E(ANGL)=118.080 | | E(DIHE)=6.528 E(IMPR)=12.190 E(VDW )=71.128 E(ELEC)=84.567 | | E(HARM)=434.876 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=3.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10066.943 E(kin)=3483.458 temperature=198.410 | | Etotal =-13550.401 grad(E)=23.133 E(BOND)=1164.274 E(ANGL)=1014.034 | | E(DIHE)=849.149 E(IMPR)=89.461 E(VDW )=794.094 E(ELEC)=-18572.770 | | E(HARM)=1076.555 E(CDIH)=8.900 E(NCS )=0.000 E(NOE )=25.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9984.071 E(kin)=3538.895 temperature=201.568 | | Etotal =-13522.966 grad(E)=22.102 E(BOND)=1271.753 E(ANGL)=917.095 | | E(DIHE)=855.455 E(IMPR)=89.137 E(VDW )=749.042 E(ELEC)=-18564.767 | | E(HARM)=1125.380 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=25.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.789 E(kin)=155.785 temperature=8.873 | | Etotal =155.270 grad(E)=1.318 E(BOND)=109.866 E(ANGL)=81.958 | | E(DIHE)=4.097 E(IMPR)=2.012 E(VDW )=62.432 E(ELEC)=107.211 | | E(HARM)=23.225 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=2.442 | | 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)=-10395.646 E(kin)=3344.313 temperature=190.485 | | Etotal =-13739.959 grad(E)=21.429 E(BOND)=1234.177 E(ANGL)=856.588 | | E(DIHE)=861.806 E(IMPR)=79.073 E(VDW )=744.616 E(ELEC)=-18579.785 | | E(HARM)=1032.143 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=24.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=648.390 E(kin)=276.414 temperature=15.744 | | Etotal =482.586 grad(E)=1.871 E(BOND)=133.043 E(ANGL)=118.284 | | E(DIHE)=8.368 E(IMPR)=13.327 E(VDW )=67.068 E(ELEC)=97.717 | | E(HARM)=321.747 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10029.984 E(kin)=3575.978 temperature=203.680 | | Etotal =-13605.962 grad(E)=21.263 E(BOND)=1243.053 E(ANGL)=813.615 | | E(DIHE)=858.613 E(IMPR)=71.049 E(VDW )=700.742 E(ELEC)=-18406.848 | | E(HARM)=1078.284 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=27.113 | | 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)=-10049.068 E(kin)=3506.721 temperature=199.735 | | Etotal =-13555.789 grad(E)=21.945 E(BOND)=1262.743 E(ANGL)=894.518 | | E(DIHE)=848.791 E(IMPR)=80.352 E(VDW )=747.573 E(ELEC)=-18463.477 | | E(HARM)=1041.474 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=25.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.595 E(kin)=135.414 temperature=7.713 | | Etotal =130.607 grad(E)=1.131 E(BOND)=98.864 E(ANGL)=65.474 | | E(DIHE)=6.570 E(IMPR)=4.053 E(VDW )=35.510 E(ELEC)=73.840 | | E(HARM)=22.037 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10280.120 E(kin)=3398.449 temperature=193.568 | | Etotal =-13678.569 grad(E)=21.601 E(BOND)=1243.699 E(ANGL)=869.231 | | E(DIHE)=857.467 E(IMPR)=79.499 E(VDW )=745.602 E(ELEC)=-18541.016 | | E(HARM)=1035.254 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=24.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=554.212 E(kin)=250.819 temperature=14.286 | | Etotal =410.466 grad(E)=1.679 E(BOND)=123.449 E(ANGL)=105.243 | | E(DIHE)=9.936 E(IMPR)=11.146 E(VDW )=58.489 E(ELEC)=105.779 | | E(HARM)=263.050 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=3.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10112.633 E(kin)=3446.265 temperature=196.292 | | Etotal =-13558.897 grad(E)=21.840 E(BOND)=1371.425 E(ANGL)=784.209 | | E(DIHE)=872.376 E(IMPR)=62.490 E(VDW )=793.482 E(ELEC)=-18471.103 | | E(HARM)=996.607 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=24.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10073.239 E(kin)=3523.802 temperature=200.708 | | Etotal =-13597.040 grad(E)=21.932 E(BOND)=1267.108 E(ANGL)=855.720 | | E(DIHE)=865.570 E(IMPR)=71.478 E(VDW )=716.382 E(ELEC)=-18485.831 | | E(HARM)=1083.134 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=22.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.810 E(kin)=93.742 temperature=5.339 | | Etotal =92.053 grad(E)=0.645 E(BOND)=77.857 E(ANGL)=46.227 | | E(DIHE)=3.997 E(IMPR)=3.848 E(VDW )=22.739 E(ELEC)=50.714 | | E(HARM)=36.746 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10228.400 E(kin)=3429.787 temperature=195.353 | | Etotal =-13658.187 grad(E)=21.684 E(BOND)=1249.551 E(ANGL)=865.854 | | E(DIHE)=859.493 E(IMPR)=77.494 E(VDW )=738.297 E(ELEC)=-18527.220 | | E(HARM)=1047.224 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=23.884 | | 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 200 steps ----------------------- | E(kin)+E(total)=488.509 E(kin)=228.748 temperature=13.029 | | Etotal =360.176 grad(E)=1.496 E(BOND)=114.227 E(ANGL)=94.210 | | E(DIHE)=9.505 E(IMPR)=10.438 E(VDW )=53.433 E(ELEC)=98.010 | | E(HARM)=229.486 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=4.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.67656 -24.35414 -39.34879 velocity [A/ps] : 0.02522 0.00487 -0.00394 ang. mom. [amu A/ps] : 202670.90853 20785.00133 50717.68963 kin. ener. [Kcal/mol] : 0.23771 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.67656 -24.35414 -39.34879 velocity [A/ps] : -0.01093 0.02088 0.00787 ang. mom. [amu A/ps] :-114007.05134-103976.88638 -37227.21769 kin. ener. [Kcal/mol] : 0.21725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.67656 -24.35414 -39.34879 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)=-9283.831 E(kin)=5271.673 temperature=300.263 | | Etotal =-14555.504 grad(E)=21.431 E(BOND)=1371.425 E(ANGL)=784.209 | | E(DIHE)=872.376 E(IMPR)=62.490 E(VDW )=793.482 E(ELEC)=-18471.103 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=24.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6546.622 E(kin)=5132.082 temperature=292.313 | | Etotal =-11678.704 grad(E)=29.234 E(BOND)=2035.237 E(ANGL)=1355.986 | | E(DIHE)=859.619 E(IMPR)=98.106 E(VDW )=646.042 E(ELEC)=-18245.917 | | E(HARM)=1532.741 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=31.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7644.410 E(kin)=4822.181 temperature=274.661 | | Etotal =-12466.590 grad(E)=27.086 E(BOND)=1774.143 E(ANGL)=1222.731 | | E(DIHE)=858.504 E(IMPR)=85.362 E(VDW )=756.771 E(ELEC)=-18424.942 | | E(HARM)=1225.695 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=26.025 | | 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)=901.471 E(kin)=255.955 temperature=14.579 | | Etotal =765.994 grad(E)=1.774 E(BOND)=152.819 E(ANGL)=144.153 | | E(DIHE)=6.374 E(IMPR)=8.113 E(VDW )=68.753 E(ELEC)=111.575 | | E(HARM)=542.609 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6584.070 E(kin)=5190.291 temperature=295.628 | | Etotal =-11774.361 grad(E)=29.609 E(BOND)=1836.989 E(ANGL)=1490.888 | | E(DIHE)=848.351 E(IMPR)=107.902 E(VDW )=799.959 E(ELEC)=-18382.470 | | E(HARM)=1483.924 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=29.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6585.821 E(kin)=5275.045 temperature=300.455 | | Etotal =-11860.866 grad(E)=28.586 E(BOND)=1915.396 E(ANGL)=1363.243 | | E(DIHE)=850.999 E(IMPR)=104.600 E(VDW )=737.406 E(ELEC)=-18325.171 | | E(HARM)=1451.390 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=32.230 | | 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)=23.389 E(kin)=109.978 temperature=6.264 | | Etotal =107.425 grad(E)=0.856 E(BOND)=65.637 E(ANGL)=83.492 | | E(DIHE)=5.275 E(IMPR)=3.532 E(VDW )=37.566 E(ELEC)=45.356 | | E(HARM)=20.954 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=0.964 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7115.115 E(kin)=5048.613 temperature=287.558 | | Etotal =-12163.728 grad(E)=27.836 E(BOND)=1844.770 E(ANGL)=1292.987 | | E(DIHE)=854.751 E(IMPR)=94.981 E(VDW )=747.088 E(ELEC)=-18375.056 | | E(HARM)=1338.542 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=29.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=828.704 E(kin)=300.126 temperature=17.095 | | Etotal =625.195 grad(E)=1.582 E(BOND)=137.183 E(ANGL)=137.154 | | E(DIHE)=6.950 E(IMPR)=11.475 E(VDW )=56.239 E(ELEC)=98.700 | | E(HARM)=400.208 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=3.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6636.738 E(kin)=5231.366 temperature=297.968 | | Etotal =-11868.104 grad(E)=28.385 E(BOND)=1922.334 E(ANGL)=1322.044 | | E(DIHE)=868.204 E(IMPR)=84.200 E(VDW )=737.816 E(ELEC)=-18258.501 | | E(HARM)=1415.002 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=30.883 | | 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)=-6635.921 E(kin)=5274.978 temperature=300.452 | | Etotal =-11910.899 grad(E)=28.470 E(BOND)=1910.354 E(ANGL)=1337.959 | | E(DIHE)=853.766 E(IMPR)=95.600 E(VDW )=782.900 E(ELEC)=-18335.273 | | E(HARM)=1405.303 E(CDIH)=9.677 E(NCS )=0.000 E(NOE )=28.815 | | 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)=27.300 E(kin)=98.284 temperature=5.598 | | Etotal =97.849 grad(E)=0.831 E(BOND)=54.694 E(ANGL)=67.855 | | E(DIHE)=4.937 E(IMPR)=7.411 E(VDW )=34.435 E(ELEC)=77.966 | | E(HARM)=33.393 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=3.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6955.384 E(kin)=5124.068 temperature=291.856 | | Etotal =-12079.452 grad(E)=28.047 E(BOND)=1866.631 E(ANGL)=1307.978 | | E(DIHE)=854.423 E(IMPR)=95.188 E(VDW )=759.026 E(ELEC)=-18361.795 | | E(HARM)=1360.796 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=29.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=713.520 E(kin)=273.235 temperature=15.563 | | Etotal =527.234 grad(E)=1.410 E(BOND)=120.412 E(ANGL)=120.520 | | E(DIHE)=6.367 E(IMPR)=10.304 E(VDW )=52.810 E(ELEC)=94.193 | | E(HARM)=328.846 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6741.009 E(kin)=5400.998 temperature=307.629 | | Etotal =-12142.007 grad(E)=27.633 E(BOND)=1935.806 E(ANGL)=1206.649 | | E(DIHE)=885.699 E(IMPR)=86.717 E(VDW )=824.902 E(ELEC)=-18410.538 | | E(HARM)=1281.314 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=37.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6634.725 E(kin)=5289.259 temperature=301.265 | | Etotal =-11923.984 grad(E)=28.445 E(BOND)=1915.277 E(ANGL)=1318.847 | | E(DIHE)=871.800 E(IMPR)=91.274 E(VDW )=766.310 E(ELEC)=-18347.919 | | E(HARM)=1422.306 E(CDIH)=9.128 E(NCS )=0.000 E(NOE )=28.993 | | 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)=39.452 E(kin)=77.990 temperature=4.442 | | Etotal =98.203 grad(E)=0.668 E(BOND)=41.579 E(ANGL)=55.550 | | E(DIHE)=6.026 E(IMPR)=4.586 E(VDW )=42.172 E(ELEC)=57.812 | | E(HARM)=64.873 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=4.986 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6875.219 E(kin)=5165.366 temperature=294.208 | | Etotal =-12040.585 grad(E)=28.147 E(BOND)=1878.793 E(ANGL)=1310.695 | | E(DIHE)=858.767 E(IMPR)=94.209 E(VDW )=760.847 E(ELEC)=-18358.326 | | E(HARM)=1376.173 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=29.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=633.641 E(kin)=250.260 temperature=14.254 | | Etotal =464.139 grad(E)=1.277 E(BOND)=108.398 E(ANGL)=108.108 | | E(DIHE)=9.803 E(IMPR)=9.368 E(VDW )=50.460 E(ELEC)=86.752 | | E(HARM)=287.865 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=4.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68019 -24.35969 -39.35092 velocity [A/ps] : -0.02260 0.04562 -0.00292 ang. mom. [amu A/ps] : 159726.81926 97498.57617 -69647.25062 kin. ener. [Kcal/mol] : 0.91512 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68019 -24.35969 -39.35092 velocity [A/ps] : 0.02824 -0.02175 0.00263 ang. mom. [amu A/ps] : -76192.68699-467726.15870 75347.08165 kin. ener. [Kcal/mol] : 0.44955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68019 -24.35969 -39.35092 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)=-6486.748 E(kin)=6936.573 temperature=395.092 | | Etotal =-13423.321 grad(E)=27.188 E(BOND)=1935.806 E(ANGL)=1206.649 | | E(DIHE)=885.699 E(IMPR)=86.717 E(VDW )=824.902 E(ELEC)=-18410.538 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=37.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3062.498 E(kin)=6803.972 temperature=387.540 | | Etotal =-9866.470 grad(E)=33.527 E(BOND)=2558.598 E(ANGL)=1838.916 | | E(DIHE)=863.381 E(IMPR)=127.891 E(VDW )=679.361 E(ELEC)=-17998.251 | | E(HARM)=2010.516 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=40.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4532.536 E(kin)=6459.921 temperature=367.943 | | Etotal =-10992.457 grad(E)=31.555 E(BOND)=2293.534 E(ANGL)=1635.896 | | E(DIHE)=872.978 E(IMPR)=109.006 E(VDW )=774.979 E(ELEC)=-18276.070 | | E(HARM)=1550.819 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=34.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1138.321 E(kin)=262.983 temperature=14.979 | | Etotal =1014.425 grad(E)=1.596 E(BOND)=180.495 E(ANGL)=165.299 | | E(DIHE)=7.835 E(IMPR)=11.885 E(VDW )=79.830 E(ELEC)=120.764 | | E(HARM)=692.717 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=4.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3057.851 E(kin)=6977.327 temperature=397.414 | | Etotal =-10035.177 grad(E)=34.260 E(BOND)=2422.364 E(ANGL)=1936.774 | | E(DIHE)=859.834 E(IMPR)=118.975 E(VDW )=786.954 E(ELEC)=-18077.998 | | E(HARM)=1855.281 E(CDIH)=21.704 E(NCS )=0.000 E(NOE )=40.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3020.279 E(kin)=7029.122 temperature=400.364 | | Etotal =-10049.401 grad(E)=33.409 E(BOND)=2503.372 E(ANGL)=1806.349 | | E(DIHE)=862.532 E(IMPR)=125.891 E(VDW )=732.278 E(ELEC)=-17986.266 | | E(HARM)=1854.823 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=39.498 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.198 E(kin)=113.295 temperature=6.453 | | Etotal =114.817 grad(E)=0.798 E(BOND)=58.481 E(ANGL)=73.110 | | E(DIHE)=1.122 E(IMPR)=4.125 E(VDW )=44.310 E(ELEC)=48.942 | | E(HARM)=36.173 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3776.407 E(kin)=6744.522 temperature=384.154 | | Etotal =-10520.929 grad(E)=32.482 E(BOND)=2398.453 E(ANGL)=1721.123 | | E(DIHE)=867.755 E(IMPR)=117.449 E(VDW )=753.629 E(ELEC)=-18131.168 | | E(HARM)=1702.821 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=37.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1104.530 E(kin)=349.278 temperature=19.894 | | Etotal =862.241 grad(E)=1.565 E(BOND)=170.315 E(ANGL)=153.616 | | E(DIHE)=7.655 E(IMPR)=12.264 E(VDW )=68.000 E(ELEC)=171.716 | | E(HARM)=513.505 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=4.625 | | 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 559815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3218.614 E(kin)=6946.599 temperature=395.664 | | Etotal =-10165.213 grad(E)=33.243 E(BOND)=2564.852 E(ANGL)=1721.636 | | E(DIHE)=883.393 E(IMPR)=108.269 E(VDW )=786.653 E(ELEC)=-18031.146 | | E(HARM)=1744.226 E(CDIH)=14.694 E(NCS )=0.000 E(NOE )=42.210 | | 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)=-3190.437 E(kin)=7045.821 temperature=401.315 | | Etotal =-10236.259 grad(E)=33.192 E(BOND)=2480.428 E(ANGL)=1755.611 | | E(DIHE)=869.167 E(IMPR)=107.707 E(VDW )=786.890 E(ELEC)=-18062.604 | | E(HARM)=1775.630 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=37.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.028 E(kin)=87.630 temperature=4.991 | | Etotal =93.615 grad(E)=0.577 E(BOND)=58.680 E(ANGL)=68.336 | | E(DIHE)=9.002 E(IMPR)=3.034 E(VDW )=24.777 E(ELEC)=70.646 | | E(HARM)=38.336 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=3.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3581.084 E(kin)=6844.955 temperature=389.874 | | Etotal =-10426.039 grad(E)=32.719 E(BOND)=2425.778 E(ANGL)=1732.619 | | E(DIHE)=868.226 E(IMPR)=114.201 E(VDW )=764.716 E(ELEC)=-18108.313 | | E(HARM)=1727.090 E(CDIH)=12.434 E(NCS )=0.000 E(NOE )=37.210 | | 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)=943.971 E(kin)=322.589 temperature=18.374 | | Etotal =718.727 grad(E)=1.363 E(BOND)=148.254 E(ANGL)=132.487 | | E(DIHE)=8.156 E(IMPR)=11.155 E(VDW )=59.440 E(ELEC)=149.552 | | E(HARM)=421.259 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3260.243 E(kin)=7157.502 temperature=407.676 | | Etotal =-10417.745 grad(E)=32.406 E(BOND)=2479.964 E(ANGL)=1609.950 | | E(DIHE)=878.765 E(IMPR)=110.549 E(VDW )=792.688 E(ELEC)=-18045.123 | | E(HARM)=1700.312 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=42.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3189.775 E(kin)=7034.832 temperature=400.689 | | Etotal =-10224.607 grad(E)=33.143 E(BOND)=2487.307 E(ANGL)=1753.774 | | E(DIHE)=881.648 E(IMPR)=113.848 E(VDW )=788.634 E(ELEC)=-18112.450 | | E(HARM)=1811.798 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=37.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.642 E(kin)=81.106 temperature=4.620 | | Etotal =88.393 grad(E)=0.573 E(BOND)=46.347 E(ANGL)=58.829 | | E(DIHE)=2.945 E(IMPR)=3.276 E(VDW )=13.475 E(ELEC)=50.508 | | E(HARM)=52.908 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=3.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3483.257 E(kin)=6892.424 temperature=392.578 | | Etotal =-10375.681 grad(E)=32.825 E(BOND)=2441.160 E(ANGL)=1737.908 | | E(DIHE)=871.582 E(IMPR)=114.113 E(VDW )=770.695 E(ELEC)=-18109.347 | | E(HARM)=1748.267 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=37.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=834.955 E(kin)=294.028 temperature=16.747 | | Etotal =630.070 grad(E)=1.228 E(BOND)=133.159 E(ANGL)=118.801 | | E(DIHE)=9.265 E(IMPR)=9.800 E(VDW )=52.939 E(ELEC)=131.967 | | E(HARM)=367.614 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=4.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68120 -24.35826 -39.34836 velocity [A/ps] : -0.03706 0.00301 -0.01951 ang. mom. [amu A/ps] : -64934.86052-122694.27366 191796.63939 kin. ener. [Kcal/mol] : 0.62044 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68120 -24.35826 -39.34836 velocity [A/ps] : -0.04969 -0.02138 0.01900 ang. mom. [amu A/ps] : 30347.75693 362777.17585-435024.78125 kin. ener. [Kcal/mol] : 1.15672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68120 -24.35826 -39.34836 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)=-3310.790 E(kin)=8807.266 temperature=501.643 | | Etotal =-12118.057 grad(E)=31.875 E(BOND)=2479.964 E(ANGL)=1609.950 | | E(DIHE)=878.765 E(IMPR)=110.549 E(VDW )=792.688 E(ELEC)=-18045.123 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=42.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=586.301 E(kin)=8629.715 temperature=491.530 | | Etotal =-8043.414 grad(E)=38.144 E(BOND)=3182.982 E(ANGL)=2233.318 | | E(DIHE)=867.259 E(IMPR)=125.543 E(VDW )=625.716 E(ELEC)=-17617.696 | | E(HARM)=2483.843 E(CDIH)=16.609 E(NCS )=0.000 E(NOE )=39.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1144.829 E(kin)=8138.486 temperature=463.551 | | Etotal =-9283.315 grad(E)=36.142 E(BOND)=2879.784 E(ANGL)=2061.624 | | E(DIHE)=873.096 E(IMPR)=121.940 E(VDW )=772.864 E(ELEC)=-17878.448 | | E(HARM)=1831.859 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=41.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1328.610 E(kin)=315.098 temperature=17.947 | | Etotal =1216.738 grad(E)=1.619 E(BOND)=207.785 E(ANGL)=168.297 | | E(DIHE)=4.408 E(IMPR)=5.550 E(VDW )=82.759 E(ELEC)=134.746 | | E(HARM)=846.189 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=2.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=396.570 E(kin)=8578.785 temperature=488.629 | | Etotal =-8182.215 grad(E)=39.045 E(BOND)=3215.568 E(ANGL)=2325.230 | | E(DIHE)=857.674 E(IMPR)=121.834 E(VDW )=780.454 E(ELEC)=-17765.243 | | E(HARM)=2204.054 E(CDIH)=23.421 E(NCS )=0.000 E(NOE )=54.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=443.208 E(kin)=8810.052 temperature=501.802 | | Etotal =-8366.844 grad(E)=37.882 E(BOND)=3126.829 E(ANGL)=2236.621 | | E(DIHE)=860.460 E(IMPR)=129.337 E(VDW )=653.646 E(ELEC)=-17621.484 | | E(HARM)=2186.295 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=46.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.054 E(kin)=116.327 temperature=6.626 | | Etotal =144.254 grad(E)=0.632 E(BOND)=58.987 E(ANGL)=74.793 | | E(DIHE)=3.098 E(IMPR)=5.328 E(VDW )=54.382 E(ELEC)=43.322 | | E(HARM)=115.868 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-350.811 E(kin)=8474.269 temperature=482.676 | | Etotal =-8825.079 grad(E)=37.012 E(BOND)=3003.307 E(ANGL)=2149.122 | | E(DIHE)=866.778 E(IMPR)=125.638 E(VDW )=713.255 E(ELEC)=-17749.966 | | E(HARM)=2009.077 E(CDIH)=13.839 E(NCS )=0.000 E(NOE )=43.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1232.709 E(kin)=411.290 temperature=23.426 | | Etotal =980.107 grad(E)=1.505 E(BOND)=196.430 E(ANGL)=156.891 | | E(DIHE)=7.378 E(IMPR)=6.578 E(VDW )=91.959 E(ELEC)=162.863 | | E(HARM)=629.394 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=4.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=382.958 E(kin)=8799.863 temperature=501.222 | | Etotal =-8416.905 grad(E)=37.784 E(BOND)=3067.192 E(ANGL)=2241.208 | | E(DIHE)=868.514 E(IMPR)=134.687 E(VDW )=761.816 E(ELEC)=-17574.270 | | E(HARM)=2031.568 E(CDIH)=16.855 E(NCS )=0.000 E(NOE )=35.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=372.496 E(kin)=8784.822 temperature=500.365 | | Etotal =-8412.326 grad(E)=37.810 E(BOND)=3118.665 E(ANGL)=2211.214 | | E(DIHE)=858.012 E(IMPR)=133.914 E(VDW )=798.735 E(ELEC)=-17704.851 | | E(HARM)=2110.324 E(CDIH)=16.144 E(NCS )=0.000 E(NOE )=45.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.231 E(kin)=98.060 temperature=5.585 | | Etotal =98.586 grad(E)=0.682 E(BOND)=58.825 E(ANGL)=71.850 | | E(DIHE)=3.589 E(IMPR)=7.531 E(VDW )=26.284 E(ELEC)=77.043 | | E(HARM)=47.669 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=5.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-109.709 E(kin)=8577.786 temperature=488.573 | | Etotal =-8687.495 grad(E)=37.278 E(BOND)=3041.759 E(ANGL)=2169.819 | | E(DIHE)=863.856 E(IMPR)=128.397 E(VDW )=741.748 E(ELEC)=-17734.928 | | E(HARM)=2042.826 E(CDIH)=14.607 E(NCS )=0.000 E(NOE )=44.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1062.781 E(kin)=370.689 temperature=21.114 | | Etotal =825.533 grad(E)=1.344 E(BOND)=172.725 E(ANGL)=137.795 | | E(DIHE)=7.593 E(IMPR)=7.936 E(VDW )=86.555 E(ELEC)=141.823 | | E(HARM)=516.843 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=5.222 | | 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 561534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=384.766 E(kin)=8903.799 temperature=507.142 | | Etotal =-8519.033 grad(E)=37.217 E(BOND)=3080.497 E(ANGL)=2157.272 | | E(DIHE)=889.264 E(IMPR)=134.797 E(VDW )=734.628 E(ELEC)=-17585.514 | | E(HARM)=2008.652 E(CDIH)=18.770 E(NCS )=0.000 E(NOE )=42.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=406.693 E(kin)=8780.775 temperature=500.134 | | Etotal =-8374.083 grad(E)=37.721 E(BOND)=3105.339 E(ANGL)=2200.437 | | E(DIHE)=880.365 E(IMPR)=133.169 E(VDW )=691.859 E(ELEC)=-17586.900 | | E(HARM)=2141.184 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=44.524 | | 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)=35.310 E(kin)=69.182 temperature=3.940 | | Etotal =75.176 grad(E)=0.363 E(BOND)=45.405 E(ANGL)=50.624 | | E(DIHE)=5.984 E(IMPR)=4.091 E(VDW )=24.873 E(ELEC)=20.397 | | E(HARM)=74.940 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=19.392 E(kin)=8628.534 temperature=491.463 | | Etotal =-8609.142 grad(E)=37.389 E(BOND)=3057.654 E(ANGL)=2177.474 | | E(DIHE)=867.983 E(IMPR)=129.590 E(VDW )=729.276 E(ELEC)=-17697.921 | | E(HARM)=2067.416 E(CDIH)=14.940 E(NCS )=0.000 E(NOE )=44.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=947.333 E(kin)=334.634 temperature=19.060 | | Etotal =728.670 grad(E)=1.194 E(BOND)=153.781 E(ANGL)=122.707 | | E(DIHE)=10.164 E(IMPR)=7.462 E(VDW )=78.994 E(ELEC)=138.917 | | E(HARM)=451.179 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=5.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.03874 0.06025 -0.00837 ang. mom. [amu A/ps] : 128687.49367 -3224.64810 -76754.45182 kin. ener. [Kcal/mol] : 1.83059 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.01140 0.01867 -0.02403 ang. mom. [amu A/ps] : -93444.05387 72253.16910-155780.77516 kin. ener. [Kcal/mol] : 0.37157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 14978 exclusions, 5050 interactions(1-4) and 9928 GB exclusions NBONDS: found 560718 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)=128.307 E(kin)=8877.463 temperature=505.642 | | Etotal =-8749.156 grad(E)=36.775 E(BOND)=3080.497 E(ANGL)=2157.272 | | E(DIHE)=2667.793 E(IMPR)=134.797 E(VDW )=734.628 E(ELEC)=-17585.514 | | E(HARM)=0.000 E(CDIH)=18.770 E(NCS )=0.000 E(NOE )=42.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-172.229 E(kin)=8894.228 temperature=506.596 | | Etotal =-9066.457 grad(E)=36.451 E(BOND)=2857.744 E(ANGL)=2484.844 | | E(DIHE)=2153.195 E(IMPR)=166.923 E(VDW )=566.076 E(ELEC)=-17373.157 | | E(HARM)=0.000 E(CDIH)=18.705 E(NCS )=0.000 E(NOE )=59.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33.275 E(kin)=8816.533 temperature=502.171 | | Etotal =-8849.808 grad(E)=36.697 E(BOND)=2950.792 E(ANGL)=2350.963 | | E(DIHE)=2376.561 E(IMPR)=159.993 E(VDW )=777.236 E(ELEC)=-17539.006 | | E(HARM)=0.000 E(CDIH)=18.562 E(NCS )=0.000 E(NOE )=55.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.320 E(kin)=109.382 temperature=6.230 | | Etotal =112.150 grad(E)=0.413 E(BOND)=70.994 E(ANGL)=103.876 | | E(DIHE)=142.245 E(IMPR)=15.599 E(VDW )=103.110 E(ELEC)=102.161 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-703.900 E(kin)=8825.362 temperature=502.674 | | Etotal =-9529.262 grad(E)=36.357 E(BOND)=2854.636 E(ANGL)=2535.003 | | E(DIHE)=2078.959 E(IMPR)=190.752 E(VDW )=550.497 E(ELEC)=-17843.030 | | E(HARM)=0.000 E(CDIH)=23.703 E(NCS )=0.000 E(NOE )=80.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-435.244 E(kin)=8843.355 temperature=503.699 | | Etotal =-9278.599 grad(E)=36.336 E(BOND)=2883.265 E(ANGL)=2487.002 | | E(DIHE)=2104.460 E(IMPR)=186.301 E(VDW )=517.008 E(ELEC)=-17547.993 | | E(HARM)=0.000 E(CDIH)=21.406 E(NCS )=0.000 E(NOE )=69.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.375 E(kin)=79.664 temperature=4.538 | | Etotal =171.460 grad(E)=0.328 E(BOND)=71.788 E(ANGL)=54.839 | | E(DIHE)=19.227 E(IMPR)=6.156 E(VDW )=38.081 E(ELEC)=121.948 | | E(HARM)=0.000 E(CDIH)=4.871 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 100 steps ----------------------------- | E(kin)+E(total)=-234.260 E(kin)=8829.944 temperature=502.935 | | Etotal =-9064.203 grad(E)=36.516 E(BOND)=2917.029 E(ANGL)=2418.982 | | E(DIHE)=2240.511 E(IMPR)=173.147 E(VDW )=647.122 E(ELEC)=-17543.500 | | E(HARM)=0.000 E(CDIH)=19.984 E(NCS )=0.000 E(NOE )=62.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.369 E(kin)=96.619 temperature=5.503 | | Etotal =258.754 grad(E)=0.414 E(BOND)=78.973 E(ANGL)=107.356 | | E(DIHE)=169.739 E(IMPR)=17.710 E(VDW )=151.560 E(ELEC)=112.580 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=9.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1207.520 E(kin)=8858.745 temperature=504.575 | | Etotal =-10066.265 grad(E)=35.840 E(BOND)=2758.156 E(ANGL)=2440.082 | | E(DIHE)=1965.092 E(IMPR)=184.829 E(VDW )=681.074 E(ELEC)=-18192.605 | | E(HARM)=0.000 E(CDIH)=18.530 E(NCS )=0.000 E(NOE )=78.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-953.335 E(kin)=8841.991 temperature=503.621 | | Etotal =-9795.326 grad(E)=35.798 E(BOND)=2818.130 E(ANGL)=2459.783 | | E(DIHE)=2025.325 E(IMPR)=198.618 E(VDW )=578.725 E(ELEC)=-17970.767 | | E(HARM)=0.000 E(CDIH)=16.901 E(NCS )=0.000 E(NOE )=77.959 | | 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)=140.727 E(kin)=69.689 temperature=3.969 | | Etotal =161.486 grad(E)=0.326 E(BOND)=63.211 E(ANGL)=44.682 | | E(DIHE)=29.904 E(IMPR)=7.304 E(VDW )=35.181 E(ELEC)=92.427 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=5.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-473.952 E(kin)=8833.959 temperature=503.164 | | Etotal =-9307.911 grad(E)=36.277 E(BOND)=2884.062 E(ANGL)=2432.582 | | E(DIHE)=2168.782 E(IMPR)=181.637 E(VDW )=624.323 E(ELEC)=-17685.922 | | E(HARM)=0.000 E(CDIH)=18.956 E(NCS )=0.000 E(NOE )=67.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=396.088 E(kin)=88.739 temperature=5.054 | | Etotal =414.867 grad(E)=0.514 E(BOND)=87.540 E(ANGL)=93.376 | | E(DIHE)=172.614 E(IMPR)=19.263 E(VDW )=129.483 E(ELEC)=227.740 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=11.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1520.348 E(kin)=8872.036 temperature=505.332 | | Etotal =-10392.383 grad(E)=34.903 E(BOND)=2760.089 E(ANGL)=2386.886 | | E(DIHE)=1907.008 E(IMPR)=211.731 E(VDW )=711.907 E(ELEC)=-18488.988 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=98.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1328.078 E(kin)=8815.000 temperature=502.084 | | Etotal =-10143.078 grad(E)=35.437 E(BOND)=2773.514 E(ANGL)=2429.912 | | E(DIHE)=1935.901 E(IMPR)=195.519 E(VDW )=728.497 E(ELEC)=-18302.705 | | E(HARM)=0.000 E(CDIH)=19.360 E(NCS )=0.000 E(NOE )=76.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.931 E(kin)=73.984 temperature=4.214 | | Etotal =141.043 grad(E)=0.388 E(BOND)=55.773 E(ANGL)=46.974 | | E(DIHE)=17.222 E(IMPR)=9.828 E(VDW )=23.663 E(ELEC)=96.336 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=9.937 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-687.483 E(kin)=8829.219 temperature=502.894 | | Etotal =-9516.703 grad(E)=36.067 E(BOND)=2856.425 E(ANGL)=2431.915 | | E(DIHE)=2110.562 E(IMPR)=185.108 E(VDW )=650.366 E(ELEC)=-17840.118 | | E(HARM)=0.000 E(CDIH)=19.057 E(NCS )=0.000 E(NOE )=69.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=507.205 E(kin)=85.684 temperature=4.880 | | Etotal =514.628 grad(E)=0.607 E(BOND)=93.897 E(ANGL)=84.215 | | E(DIHE)=180.526 E(IMPR)=18.400 E(VDW )=121.446 E(ELEC)=335.482 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=11.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1828.944 E(kin)=8898.430 temperature=506.836 | | Etotal =-10727.374 grad(E)=34.252 E(BOND)=2638.749 E(ANGL)=2398.038 | | E(DIHE)=1935.777 E(IMPR)=215.251 E(VDW )=633.804 E(ELEC)=-18659.469 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=94.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1669.623 E(kin)=8816.282 temperature=502.157 | | Etotal =-10485.906 grad(E)=35.080 E(BOND)=2736.372 E(ANGL)=2474.957 | | E(DIHE)=1927.862 E(IMPR)=203.481 E(VDW )=700.571 E(ELEC)=-18631.639 | | E(HARM)=0.000 E(CDIH)=19.589 E(NCS )=0.000 E(NOE )=82.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.743 E(kin)=60.245 temperature=3.431 | | Etotal =105.018 grad(E)=0.314 E(BOND)=56.486 E(ANGL)=44.818 | | E(DIHE)=7.543 E(IMPR)=5.170 E(VDW )=30.054 E(ELEC)=51.779 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=6.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-883.911 E(kin)=8826.632 temperature=502.746 | | Etotal =-9710.543 grad(E)=35.869 E(BOND)=2832.415 E(ANGL)=2440.523 | | E(DIHE)=2074.022 E(IMPR)=188.782 E(VDW )=660.407 E(ELEC)=-17998.422 | | E(HARM)=0.000 E(CDIH)=19.164 E(NCS )=0.000 E(NOE )=72.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=601.258 E(kin)=81.401 temperature=4.636 | | Etotal =603.635 grad(E)=0.686 E(BOND)=99.987 E(ANGL)=79.824 | | E(DIHE)=177.268 E(IMPR)=18.172 E(VDW )=111.280 E(ELEC)=436.824 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=12.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1966.954 E(kin)=8724.183 temperature=496.911 | | Etotal =-10691.137 grad(E)=34.668 E(BOND)=2745.946 E(ANGL)=2409.507 | | E(DIHE)=1942.105 E(IMPR)=218.469 E(VDW )=746.792 E(ELEC)=-18888.035 | | E(HARM)=0.000 E(CDIH)=15.846 E(NCS )=0.000 E(NOE )=118.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.539 E(kin)=8792.021 temperature=500.775 | | Etotal =-10673.560 grad(E)=34.873 E(BOND)=2702.296 E(ANGL)=2458.345 | | E(DIHE)=1936.010 E(IMPR)=209.863 E(VDW )=664.647 E(ELEC)=-18748.669 | | E(HARM)=0.000 E(CDIH)=21.794 E(NCS )=0.000 E(NOE )=82.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.002 E(kin)=70.328 temperature=4.006 | | Etotal =85.439 grad(E)=0.340 E(BOND)=61.423 E(ANGL)=46.464 | | E(DIHE)=10.438 E(IMPR)=6.253 E(VDW )=46.003 E(ELEC)=79.558 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=12.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1050.183 E(kin)=8820.864 temperature=502.418 | | Etotal =-9871.046 grad(E)=35.703 E(BOND)=2810.728 E(ANGL)=2443.493 | | E(DIHE)=2051.020 E(IMPR)=192.296 E(VDW )=661.114 E(ELEC)=-18123.463 | | E(HARM)=0.000 E(CDIH)=19.602 E(NCS )=0.000 E(NOE )=74.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=663.267 E(kin)=80.700 temperature=4.596 | | Etotal =658.535 grad(E)=0.741 E(BOND)=106.356 E(ANGL)=75.590 | | E(DIHE)=169.853 E(IMPR)=18.532 E(VDW )=103.318 E(ELEC)=488.103 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=12.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2101.081 E(kin)=8776.796 temperature=499.908 | | Etotal =-10877.877 grad(E)=34.651 E(BOND)=2689.969 E(ANGL)=2439.594 | | E(DIHE)=1950.716 E(IMPR)=199.954 E(VDW )=701.982 E(ELEC)=-18951.059 | | E(HARM)=0.000 E(CDIH)=19.782 E(NCS )=0.000 E(NOE )=71.185 | | 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)=-2044.522 E(kin)=8796.627 temperature=501.037 | | Etotal =-10841.149 grad(E)=34.621 E(BOND)=2679.420 E(ANGL)=2425.656 | | E(DIHE)=1947.881 E(IMPR)=196.616 E(VDW )=714.945 E(ELEC)=-18908.611 | | E(HARM)=0.000 E(CDIH)=22.327 E(NCS )=0.000 E(NOE )=80.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.784 E(kin)=68.024 temperature=3.875 | | Etotal =76.984 grad(E)=0.334 E(BOND)=61.200 E(ANGL)=48.868 | | E(DIHE)=6.760 E(IMPR)=7.131 E(VDW )=13.943 E(ELEC)=40.861 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=11.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1192.231 E(kin)=8817.401 temperature=502.221 | | Etotal =-10009.632 grad(E)=35.549 E(BOND)=2791.970 E(ANGL)=2440.945 | | E(DIHE)=2036.286 E(IMPR)=192.913 E(VDW )=668.804 E(ELEC)=-18235.627 | | E(HARM)=0.000 E(CDIH)=19.991 E(NCS )=0.000 E(NOE )=75.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=706.054 E(kin)=79.467 temperature=4.526 | | Etotal =698.426 grad(E)=0.794 E(BOND)=111.094 E(ANGL)=72.648 | | E(DIHE)=161.362 E(IMPR)=17.433 E(VDW )=97.633 E(ELEC)=529.086 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=12.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2206.407 E(kin)=8786.362 temperature=500.453 | | Etotal =-10992.769 grad(E)=34.924 E(BOND)=2674.975 E(ANGL)=2455.140 | | E(DIHE)=1913.041 E(IMPR)=200.899 E(VDW )=610.809 E(ELEC)=-18951.601 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=88.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2116.542 E(kin)=8794.300 temperature=500.905 | | Etotal =-10910.842 grad(E)=34.571 E(BOND)=2667.164 E(ANGL)=2410.834 | | E(DIHE)=1936.295 E(IMPR)=201.761 E(VDW )=713.037 E(ELEC)=-18946.479 | | E(HARM)=0.000 E(CDIH)=20.516 E(NCS )=0.000 E(NOE )=86.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.361 E(kin)=70.967 temperature=4.042 | | Etotal =81.646 grad(E)=0.215 E(BOND)=54.409 E(ANGL)=47.615 | | E(DIHE)=8.876 E(IMPR)=5.122 E(VDW )=48.950 E(ELEC)=27.040 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=8.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1307.770 E(kin)=8814.514 temperature=502.056 | | Etotal =-10122.284 grad(E)=35.427 E(BOND)=2776.369 E(ANGL)=2437.181 | | E(DIHE)=2023.787 E(IMPR)=194.019 E(VDW )=674.333 E(ELEC)=-18324.484 | | E(HARM)=0.000 E(CDIH)=20.057 E(NCS )=0.000 E(NOE )=76.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=727.885 E(kin)=78.826 temperature=4.490 | | Etotal =718.672 grad(E)=0.813 E(BOND)=113.459 E(ANGL)=70.715 | | E(DIHE)=154.552 E(IMPR)=16.666 E(VDW )=94.097 E(ELEC)=547.997 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=12.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2249.784 E(kin)=8738.581 temperature=497.731 | | Etotal =-10988.365 grad(E)=34.653 E(BOND)=2649.983 E(ANGL)=2478.313 | | E(DIHE)=1926.917 E(IMPR)=207.845 E(VDW )=534.172 E(ELEC)=-18881.179 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=80.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2215.782 E(kin)=8780.754 temperature=500.133 | | Etotal =-10996.536 grad(E)=34.562 E(BOND)=2654.513 E(ANGL)=2450.757 | | E(DIHE)=1920.612 E(IMPR)=203.509 E(VDW )=617.336 E(ELEC)=-18945.815 | | E(HARM)=0.000 E(CDIH)=21.678 E(NCS )=0.000 E(NOE )=80.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.391 E(kin)=55.173 temperature=3.143 | | Etotal =60.742 grad(E)=0.195 E(BOND)=45.439 E(ANGL)=41.926 | | E(DIHE)=8.733 E(IMPR)=5.259 E(VDW )=43.581 E(ELEC)=36.427 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=8.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1408.660 E(kin)=8810.763 temperature=501.842 | | Etotal =-10219.423 grad(E)=35.331 E(BOND)=2762.830 E(ANGL)=2438.690 | | E(DIHE)=2012.323 E(IMPR)=195.073 E(VDW )=668.000 E(ELEC)=-18393.521 | | E(HARM)=0.000 E(CDIH)=20.237 E(NCS )=0.000 E(NOE )=76.945 | | 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 450 steps ----------------------- | E(kin)+E(total)=743.316 E(kin)=77.292 temperature=4.402 | | Etotal =731.437 grad(E)=0.816 E(BOND)=114.623 E(ANGL)=68.253 | | E(DIHE)=149.306 E(IMPR)=16.089 E(VDW )=91.664 E(ELEC)=552.458 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=12.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2228.984 E(kin)=8778.168 temperature=499.986 | | Etotal =-11007.152 grad(E)=34.801 E(BOND)=2738.735 E(ANGL)=2401.378 | | E(DIHE)=1888.605 E(IMPR)=209.971 E(VDW )=589.715 E(ELEC)=-18925.080 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=70.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.035 E(kin)=8777.598 temperature=499.953 | | Etotal =-11017.634 grad(E)=34.594 E(BOND)=2658.259 E(ANGL)=2436.189 | | E(DIHE)=1913.811 E(IMPR)=204.846 E(VDW )=541.028 E(ELEC)=-18866.400 | | E(HARM)=0.000 E(CDIH)=23.055 E(NCS )=0.000 E(NOE )=71.579 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.026 E(kin)=59.849 temperature=3.409 | | Etotal =62.719 grad(E)=0.305 E(BOND)=47.918 E(ANGL)=44.398 | | E(DIHE)=13.621 E(IMPR)=5.740 E(VDW )=33.320 E(ELEC)=44.305 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=10.640 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1491.798 E(kin)=8807.446 temperature=501.653 | | Etotal =-10299.244 grad(E)=35.257 E(BOND)=2752.373 E(ANGL)=2438.440 | | E(DIHE)=2002.472 E(IMPR)=196.051 E(VDW )=655.303 E(ELEC)=-18440.808 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=76.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=748.036 E(kin)=76.379 temperature=4.350 | | Etotal =734.327 grad(E)=0.811 E(BOND)=114.186 E(ANGL)=66.259 | | E(DIHE)=144.758 E(IMPR)=15.648 E(VDW )=95.520 E(ELEC)=543.149 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=12.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2195.164 E(kin)=8804.236 temperature=501.471 | | Etotal =-10999.399 grad(E)=34.245 E(BOND)=2694.038 E(ANGL)=2375.253 | | E(DIHE)=1915.276 E(IMPR)=189.860 E(VDW )=552.018 E(ELEC)=-18832.002 | | E(HARM)=0.000 E(CDIH)=27.450 E(NCS )=0.000 E(NOE )=78.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.163 E(kin)=8773.205 temperature=499.703 | | Etotal =-11003.368 grad(E)=34.655 E(BOND)=2662.656 E(ANGL)=2387.171 | | E(DIHE)=1911.785 E(IMPR)=202.820 E(VDW )=533.535 E(ELEC)=-18802.956 | | E(HARM)=0.000 E(CDIH)=21.732 E(NCS )=0.000 E(NOE )=79.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.484 E(kin)=50.631 temperature=2.884 | | Etotal =61.989 grad(E)=0.285 E(BOND)=33.309 E(ANGL)=48.018 | | E(DIHE)=18.860 E(IMPR)=7.099 E(VDW )=44.916 E(ELEC)=87.072 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=6.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1558.922 E(kin)=8804.333 temperature=501.476 | | Etotal =-10363.255 grad(E)=35.202 E(BOND)=2744.216 E(ANGL)=2433.779 | | E(DIHE)=1994.228 E(IMPR)=196.666 E(VDW )=644.233 E(ELEC)=-18473.731 | | E(HARM)=0.000 E(CDIH)=20.629 E(NCS )=0.000 E(NOE )=76.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=744.226 E(kin)=75.056 temperature=4.275 | | Etotal =729.067 grad(E)=0.797 E(BOND)=112.335 E(ANGL)=66.468 | | E(DIHE)=140.577 E(IMPR)=15.198 E(VDW )=98.506 E(ELEC)=528.885 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=11.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2278.490 E(kin)=8764.741 temperature=499.221 | | Etotal =-11043.231 grad(E)=34.662 E(BOND)=2711.529 E(ANGL)=2415.487 | | E(DIHE)=1912.091 E(IMPR)=194.906 E(VDW )=622.295 E(ELEC)=-19010.700 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=94.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2259.225 E(kin)=8788.275 temperature=500.562 | | Etotal =-11047.499 grad(E)=34.612 E(BOND)=2665.827 E(ANGL)=2411.137 | | E(DIHE)=1915.337 E(IMPR)=191.640 E(VDW )=637.038 E(ELEC)=-18962.340 | | E(HARM)=0.000 E(CDIH)=21.645 E(NCS )=0.000 E(NOE )=72.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.784 E(kin)=51.366 temperature=2.926 | | Etotal =56.907 grad(E)=0.318 E(BOND)=42.617 E(ANGL)=39.861 | | E(DIHE)=13.176 E(IMPR)=5.636 E(VDW )=40.065 E(ELEC)=65.894 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=9.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1617.280 E(kin)=8802.995 temperature=501.400 | | Etotal =-10420.275 grad(E)=35.153 E(BOND)=2737.684 E(ANGL)=2431.892 | | E(DIHE)=1987.653 E(IMPR)=196.247 E(VDW )=643.634 E(ELEC)=-18514.448 | | E(HARM)=0.000 E(CDIH)=20.714 E(NCS )=0.000 E(NOE )=76.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=738.435 E(kin)=73.508 temperature=4.187 | | Etotal =723.380 grad(E)=0.786 E(BOND)=110.401 E(ANGL)=64.973 | | E(DIHE)=136.400 E(IMPR)=14.707 E(VDW )=95.040 E(ELEC)=524.413 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=11.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2493.496 E(kin)=8751.792 temperature=498.484 | | Etotal =-11245.288 grad(E)=34.636 E(BOND)=2657.826 E(ANGL)=2394.914 | | E(DIHE)=1890.642 E(IMPR)=211.691 E(VDW )=542.032 E(ELEC)=-19036.219 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=78.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.352 E(kin)=8806.097 temperature=501.577 | | Etotal =-11224.449 grad(E)=34.462 E(BOND)=2649.211 E(ANGL)=2403.629 | | E(DIHE)=1897.153 E(IMPR)=206.068 E(VDW )=585.231 E(ELEC)=-19064.904 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=78.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.669 E(kin)=45.663 temperature=2.601 | | Etotal =76.742 grad(E)=0.278 E(BOND)=43.503 E(ANGL)=36.056 | | E(DIHE)=8.692 E(IMPR)=5.047 E(VDW )=23.586 E(ELEC)=64.476 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=8.418 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1678.901 E(kin)=8803.234 temperature=501.414 | | Etotal =-10482.135 grad(E)=35.100 E(BOND)=2730.878 E(ANGL)=2429.718 | | E(DIHE)=1980.692 E(IMPR)=197.003 E(VDW )=639.141 E(ELEC)=-18556.791 | | E(HARM)=0.000 E(CDIH)=20.727 E(NCS )=0.000 E(NOE )=76.497 | | 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 650 steps ----------------------- | E(kin)+E(total)=741.204 E(kin)=71.756 temperature=4.087 | | Etotal =727.597 grad(E)=0.781 E(BOND)=109.326 E(ANGL)=63.667 | | E(DIHE)=133.271 E(IMPR)=14.439 E(VDW )=92.858 E(ELEC)=525.061 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=11.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2415.091 E(kin)=8813.670 temperature=502.008 | | Etotal =-11228.761 grad(E)=34.451 E(BOND)=2655.711 E(ANGL)=2442.609 | | E(DIHE)=1894.590 E(IMPR)=197.908 E(VDW )=604.826 E(ELEC)=-19115.499 | | E(HARM)=0.000 E(CDIH)=22.951 E(NCS )=0.000 E(NOE )=68.143 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2488.822 E(kin)=8769.321 temperature=499.482 | | Etotal =-11258.143 grad(E)=34.371 E(BOND)=2636.086 E(ANGL)=2395.690 | | E(DIHE)=1893.817 E(IMPR)=206.225 E(VDW )=572.425 E(ELEC)=-19057.395 | | E(HARM)=0.000 E(CDIH)=21.282 E(NCS )=0.000 E(NOE )=73.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.705 E(kin)=42.229 temperature=2.405 | | Etotal =63.730 grad(E)=0.187 E(BOND)=44.644 E(ANGL)=37.955 | | E(DIHE)=9.306 E(IMPR)=5.231 E(VDW )=49.004 E(ELEC)=35.285 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=10.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1736.753 E(kin)=8800.811 temperature=501.276 | | Etotal =-10537.564 grad(E)=35.048 E(BOND)=2724.108 E(ANGL)=2427.287 | | E(DIHE)=1974.487 E(IMPR)=197.661 E(VDW )=634.376 E(ELEC)=-18592.549 | | E(HARM)=0.000 E(CDIH)=20.767 E(NCS )=0.000 E(NOE )=76.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=744.172 E(kin)=70.603 temperature=4.021 | | Etotal =729.256 grad(E)=0.777 E(BOND)=108.797 E(ANGL)=62.798 | | E(DIHE)=130.382 E(IMPR)=14.184 E(VDW )=92.052 E(ELEC)=522.214 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=11.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2503.156 E(kin)=8831.188 temperature=503.006 | | Etotal =-11334.344 grad(E)=34.088 E(BOND)=2569.469 E(ANGL)=2450.409 | | E(DIHE)=1890.105 E(IMPR)=218.698 E(VDW )=513.599 E(ELEC)=-19085.925 | | E(HARM)=0.000 E(CDIH)=21.966 E(NCS )=0.000 E(NOE )=87.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.325 E(kin)=8789.133 temperature=500.610 | | Etotal =-11307.458 grad(E)=34.307 E(BOND)=2622.802 E(ANGL)=2449.873 | | E(DIHE)=1888.292 E(IMPR)=213.338 E(VDW )=530.878 E(ELEC)=-19115.794 | | E(HARM)=0.000 E(CDIH)=22.045 E(NCS )=0.000 E(NOE )=81.109 | | 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)=47.004 E(kin)=52.841 temperature=3.010 | | Etotal =56.845 grad(E)=0.181 E(BOND)=46.177 E(ANGL)=34.115 | | E(DIHE)=8.617 E(IMPR)=5.721 E(VDW )=28.926 E(ELEC)=26.789 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1788.858 E(kin)=8800.033 temperature=501.231 | | Etotal =-10588.890 grad(E)=34.998 E(BOND)=2717.354 E(ANGL)=2428.793 | | E(DIHE)=1968.740 E(IMPR)=198.706 E(VDW )=627.476 E(ELEC)=-18627.432 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=76.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=745.003 E(kin)=69.621 temperature=3.965 | | Etotal =730.382 grad(E)=0.774 E(BOND)=108.758 E(ANGL)=61.563 | | E(DIHE)=127.802 E(IMPR)=14.326 E(VDW )=92.903 E(ELEC)=521.162 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=11.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2436.824 E(kin)=8777.066 temperature=499.923 | | Etotal =-11213.890 grad(E)=34.829 E(BOND)=2674.358 E(ANGL)=2395.872 | | E(DIHE)=1893.443 E(IMPR)=209.345 E(VDW )=483.768 E(ELEC)=-18992.218 | | E(HARM)=0.000 E(CDIH)=33.953 E(NCS )=0.000 E(NOE )=87.590 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2456.488 E(kin)=8771.373 temperature=499.599 | | Etotal =-11227.861 grad(E)=34.375 E(BOND)=2628.477 E(ANGL)=2439.643 | | E(DIHE)=1903.936 E(IMPR)=219.475 E(VDW )=537.417 E(ELEC)=-19062.848 | | E(HARM)=0.000 E(CDIH)=24.504 E(NCS )=0.000 E(NOE )=81.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.004 E(kin)=51.068 temperature=2.909 | | Etotal =58.144 grad(E)=0.338 E(BOND)=42.245 E(ANGL)=31.910 | | E(DIHE)=8.714 E(IMPR)=8.052 E(VDW )=39.464 E(ELEC)=46.155 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=7.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1830.584 E(kin)=8798.242 temperature=501.129 | | Etotal =-10628.826 grad(E)=34.959 E(BOND)=2711.799 E(ANGL)=2429.471 | | E(DIHE)=1964.690 E(IMPR)=200.004 E(VDW )=621.847 E(ELEC)=-18654.645 | | E(HARM)=0.000 E(CDIH)=21.080 E(NCS )=0.000 E(NOE )=76.927 | | 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 800 steps ----------------------- | E(kin)+E(total)=739.276 E(kin)=68.959 temperature=3.928 | | Etotal =724.051 grad(E)=0.770 E(BOND)=107.998 E(ANGL)=60.197 | | E(DIHE)=124.753 E(IMPR)=14.891 E(VDW )=93.081 E(ELEC)=515.632 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=11.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2520.081 E(kin)=8730.742 temperature=497.285 | | Etotal =-11250.823 grad(E)=34.358 E(BOND)=2621.154 E(ANGL)=2491.358 | | E(DIHE)=1876.867 E(IMPR)=217.470 E(VDW )=476.079 E(ELEC)=-19050.536 | | E(HARM)=0.000 E(CDIH)=23.331 E(NCS )=0.000 E(NOE )=93.455 | | 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)=-2485.412 E(kin)=8786.794 temperature=500.477 | | Etotal =-11272.206 grad(E)=34.313 E(BOND)=2619.763 E(ANGL)=2440.191 | | E(DIHE)=1888.283 E(IMPR)=210.355 E(VDW )=456.920 E(ELEC)=-18979.098 | | E(HARM)=0.000 E(CDIH)=21.600 E(NCS )=0.000 E(NOE )=69.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.187 E(kin)=42.038 temperature=2.394 | | Etotal =46.334 grad(E)=0.169 E(BOND)=35.419 E(ANGL)=32.180 | | E(DIHE)=6.776 E(IMPR)=7.504 E(VDW )=24.670 E(ELEC)=45.608 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=8.385 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1869.104 E(kin)=8797.568 temperature=501.091 | | Etotal =-10666.672 grad(E)=34.921 E(BOND)=2706.385 E(ANGL)=2430.102 | | E(DIHE)=1960.195 E(IMPR)=200.613 E(VDW )=612.146 E(ELEC)=-18673.731 | | E(HARM)=0.000 E(CDIH)=21.111 E(NCS )=0.000 E(NOE )=76.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=733.596 E(kin)=67.726 temperature=3.858 | | Etotal =718.648 grad(E)=0.763 E(BOND)=107.332 E(ANGL)=58.973 | | E(DIHE)=122.367 E(IMPR)=14.763 E(VDW )=98.469 E(ELEC)=506.149 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=11.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2593.890 E(kin)=8695.681 temperature=495.288 | | Etotal =-11289.571 grad(E)=34.818 E(BOND)=2665.714 E(ANGL)=2484.412 | | E(DIHE)=1852.498 E(IMPR)=197.382 E(VDW )=482.651 E(ELEC)=-19053.519 | | E(HARM)=0.000 E(CDIH)=21.886 E(NCS )=0.000 E(NOE )=59.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.837 E(kin)=8787.576 temperature=500.522 | | Etotal =-11351.413 grad(E)=34.294 E(BOND)=2607.272 E(ANGL)=2417.723 | | E(DIHE)=1876.229 E(IMPR)=206.737 E(VDW )=487.449 E(ELEC)=-19041.013 | | E(HARM)=0.000 E(CDIH)=22.068 E(NCS )=0.000 E(NOE )=72.122 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.539 E(kin)=51.127 temperature=2.912 | | Etotal =61.841 grad(E)=0.213 E(BOND)=39.276 E(ANGL)=46.078 | | E(DIHE)=10.764 E(IMPR)=7.373 E(VDW )=54.303 E(ELEC)=35.918 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=11.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1907.700 E(kin)=8797.013 temperature=501.059 | | Etotal =-10704.713 grad(E)=34.887 E(BOND)=2700.879 E(ANGL)=2429.414 | | E(DIHE)=1955.531 E(IMPR)=200.954 E(VDW )=605.218 E(ELEC)=-18694.135 | | E(HARM)=0.000 E(CDIH)=21.164 E(NCS )=0.000 E(NOE )=76.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=730.544 E(kin)=66.951 temperature=3.813 | | Etotal =715.945 grad(E)=0.757 E(BOND)=107.151 E(ANGL)=58.400 | | E(DIHE)=120.492 E(IMPR)=14.520 E(VDW )=100.683 E(ELEC)=499.103 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=11.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2645.686 E(kin)=8844.968 temperature=503.791 | | Etotal =-11490.654 grad(E)=34.236 E(BOND)=2581.714 E(ANGL)=2434.294 | | E(DIHE)=1871.284 E(IMPR)=202.846 E(VDW )=439.771 E(ELEC)=-19111.359 | | E(HARM)=0.000 E(CDIH)=20.746 E(NCS )=0.000 E(NOE )=70.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.289 E(kin)=8787.197 temperature=500.500 | | Etotal =-11433.486 grad(E)=34.264 E(BOND)=2615.197 E(ANGL)=2437.760 | | E(DIHE)=1864.142 E(IMPR)=204.562 E(VDW )=456.521 E(ELEC)=-19098.825 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=65.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.751 E(kin)=52.061 temperature=2.965 | | Etotal =56.563 grad(E)=0.239 E(BOND)=36.318 E(ANGL)=29.022 | | E(DIHE)=10.685 E(IMPR)=6.142 E(VDW )=46.910 E(ELEC)=30.494 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1946.573 E(kin)=8796.496 temperature=501.030 | | Etotal =-10743.069 grad(E)=34.854 E(BOND)=2696.369 E(ANGL)=2429.853 | | E(DIHE)=1950.721 E(IMPR)=201.143 E(VDW )=597.392 E(ELEC)=-18715.435 | | E(HARM)=0.000 E(CDIH)=21.169 E(NCS )=0.000 E(NOE )=75.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=729.984 E(kin)=66.287 temperature=3.776 | | Etotal =715.716 grad(E)=0.752 E(BOND)=106.360 E(ANGL)=57.262 | | E(DIHE)=119.065 E(IMPR)=14.225 E(VDW )=104.028 E(ELEC)=494.174 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=11.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2590.265 E(kin)=8750.654 temperature=498.419 | | Etotal =-11340.919 grad(E)=34.260 E(BOND)=2601.743 E(ANGL)=2414.488 | | E(DIHE)=1885.525 E(IMPR)=194.007 E(VDW )=456.467 E(ELEC)=-18985.978 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=69.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2643.593 E(kin)=8769.018 temperature=499.465 | | Etotal =-11412.611 grad(E)=34.377 E(BOND)=2627.855 E(ANGL)=2394.001 | | E(DIHE)=1884.131 E(IMPR)=197.807 E(VDW )=415.112 E(ELEC)=-19027.857 | | E(HARM)=0.000 E(CDIH)=23.590 E(NCS )=0.000 E(NOE )=72.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.731 E(kin)=42.225 temperature=2.405 | | Etotal =52.568 grad(E)=0.137 E(BOND)=34.696 E(ANGL)=51.429 | | E(DIHE)=10.713 E(IMPR)=7.766 E(VDW )=35.554 E(ELEC)=62.302 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=4.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1981.424 E(kin)=8795.122 temperature=500.952 | | Etotal =-10776.547 grad(E)=34.830 E(BOND)=2692.944 E(ANGL)=2428.061 | | E(DIHE)=1947.391 E(IMPR)=200.977 E(VDW )=588.278 E(ELEC)=-18731.056 | | E(HARM)=0.000 E(CDIH)=21.290 E(NCS )=0.000 E(NOE )=75.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=727.572 E(kin)=65.569 temperature=3.735 | | Etotal =712.790 grad(E)=0.741 E(BOND)=105.024 E(ANGL)=57.517 | | E(DIHE)=116.979 E(IMPR)=13.992 E(VDW )=109.189 E(ELEC)=486.650 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=11.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2491.619 E(kin)=8877.566 temperature=505.647 | | Etotal =-11369.185 grad(E)=34.165 E(BOND)=2552.087 E(ANGL)=2479.834 | | E(DIHE)=1871.237 E(IMPR)=199.566 E(VDW )=421.572 E(ELEC)=-18981.375 | | E(HARM)=0.000 E(CDIH)=25.934 E(NCS )=0.000 E(NOE )=61.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.856 E(kin)=8768.162 temperature=499.416 | | Etotal =-11328.018 grad(E)=34.501 E(BOND)=2639.762 E(ANGL)=2435.922 | | E(DIHE)=1893.718 E(IMPR)=204.615 E(VDW )=416.987 E(ELEC)=-19008.741 | | E(HARM)=0.000 E(CDIH)=20.531 E(NCS )=0.000 E(NOE )=69.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.789 E(kin)=52.445 temperature=2.987 | | Etotal =62.079 grad(E)=0.316 E(BOND)=39.178 E(ANGL)=50.782 | | E(DIHE)=10.098 E(IMPR)=4.648 E(VDW )=40.389 E(ELEC)=20.594 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=3.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2008.968 E(kin)=8793.839 temperature=500.878 | | Etotal =-10802.807 grad(E)=34.814 E(BOND)=2690.411 E(ANGL)=2428.435 | | E(DIHE)=1944.835 E(IMPR)=201.150 E(VDW )=580.121 E(ELEC)=-18744.279 | | E(HARM)=0.000 E(CDIH)=21.254 E(NCS )=0.000 E(NOE )=75.265 | | 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 1050 steps ----------------------- | E(kin)+E(total)=720.673 E(kin)=65.257 temperature=3.717 | | Etotal =705.586 grad(E)=0.730 E(BOND)=103.470 E(ANGL)=57.239 | | E(DIHE)=114.752 E(IMPR)=13.715 E(VDW )=112.973 E(ELEC)=478.610 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=10.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2569.956 E(kin)=8713.148 temperature=496.282 | | Etotal =-11283.104 grad(E)=34.441 E(BOND)=2637.107 E(ANGL)=2366.672 | | E(DIHE)=1902.466 E(IMPR)=191.524 E(VDW )=488.163 E(ELEC)=-18968.069 | | E(HARM)=0.000 E(CDIH)=23.164 E(NCS )=0.000 E(NOE )=75.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.556 E(kin)=8785.326 temperature=500.394 | | Etotal =-11370.882 grad(E)=34.546 E(BOND)=2636.015 E(ANGL)=2425.572 | | E(DIHE)=1889.821 E(IMPR)=192.740 E(VDW )=404.786 E(ELEC)=-19014.772 | | E(HARM)=0.000 E(CDIH)=23.250 E(NCS )=0.000 E(NOE )=71.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.213 E(kin)=49.224 temperature=2.804 | | Etotal =47.074 grad(E)=0.204 E(BOND)=37.082 E(ANGL)=41.349 | | E(DIHE)=8.021 E(IMPR)=9.756 E(VDW )=46.781 E(ELEC)=36.552 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=8.979 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2035.177 E(kin)=8793.452 temperature=500.856 | | Etotal =-10828.629 grad(E)=34.802 E(BOND)=2687.939 E(ANGL)=2428.305 | | E(DIHE)=1942.335 E(IMPR)=200.768 E(VDW )=572.151 E(ELEC)=-18756.574 | | E(HARM)=0.000 E(CDIH)=21.344 E(NCS )=0.000 E(NOE )=75.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=714.308 E(kin)=64.639 temperature=3.682 | | Etotal =699.517 grad(E)=0.716 E(BOND)=102.031 E(ANGL)=56.617 | | E(DIHE)=112.710 E(IMPR)=13.673 E(VDW )=116.688 E(ELEC)=471.053 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=10.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2473.521 E(kin)=8818.533 temperature=502.285 | | Etotal =-11292.054 grad(E)=34.912 E(BOND)=2714.343 E(ANGL)=2367.090 | | E(DIHE)=1904.365 E(IMPR)=189.446 E(VDW )=500.712 E(ELEC)=-19054.292 | | E(HARM)=0.000 E(CDIH)=24.442 E(NCS )=0.000 E(NOE )=61.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2498.874 E(kin)=8770.827 temperature=499.568 | | Etotal =-11269.700 grad(E)=34.655 E(BOND)=2664.349 E(ANGL)=2379.932 | | E(DIHE)=1901.869 E(IMPR)=194.626 E(VDW )=536.687 E(ELEC)=-19038.829 | | E(HARM)=0.000 E(CDIH)=19.614 E(NCS )=0.000 E(NOE )=72.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.781 E(kin)=46.574 temperature=2.653 | | Etotal =43.331 grad(E)=0.252 E(BOND)=38.724 E(ANGL)=37.436 | | E(DIHE)=7.153 E(IMPR)=2.925 E(VDW )=22.175 E(ELEC)=33.190 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=4.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2055.338 E(kin)=8792.468 temperature=500.800 | | Etotal =-10847.806 grad(E)=34.796 E(BOND)=2686.913 E(ANGL)=2426.202 | | E(DIHE)=1940.575 E(IMPR)=200.501 E(VDW )=570.609 E(ELEC)=-18768.846 | | E(HARM)=0.000 E(CDIH)=21.269 E(NCS )=0.000 E(NOE )=74.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=704.988 E(kin)=64.126 temperature=3.652 | | Etotal =690.088 grad(E)=0.703 E(BOND)=100.230 E(ANGL)=56.783 | | E(DIHE)=110.552 E(IMPR)=13.444 E(VDW )=114.445 E(ELEC)=464.333 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=10.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2631.264 E(kin)=8799.215 temperature=501.185 | | Etotal =-11430.478 grad(E)=34.217 E(BOND)=2594.830 E(ANGL)=2378.713 | | E(DIHE)=1880.033 E(IMPR)=199.071 E(VDW )=381.575 E(ELEC)=-18979.230 | | E(HARM)=0.000 E(CDIH)=28.880 E(NCS )=0.000 E(NOE )=85.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.968 E(kin)=8796.335 temperature=501.021 | | Etotal =-11356.303 grad(E)=34.579 E(BOND)=2645.815 E(ANGL)=2348.359 | | E(DIHE)=1895.348 E(IMPR)=185.644 E(VDW )=427.144 E(ELEC)=-18949.510 | | E(HARM)=0.000 E(CDIH)=22.190 E(NCS )=0.000 E(NOE )=68.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.096 E(kin)=53.488 temperature=3.047 | | Etotal =56.017 grad(E)=0.242 E(BOND)=32.308 E(ANGL)=29.725 | | E(DIHE)=7.182 E(IMPR)=4.502 E(VDW )=29.287 E(ELEC)=27.995 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=7.660 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2076.364 E(kin)=8792.629 temperature=500.810 | | Etotal =-10868.993 grad(E)=34.787 E(BOND)=2685.201 E(ANGL)=2422.958 | | E(DIHE)=1938.691 E(IMPR)=199.882 E(VDW )=564.632 E(ELEC)=-18776.374 | | E(HARM)=0.000 E(CDIH)=21.308 E(NCS )=0.000 E(NOE )=74.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=697.496 E(kin)=63.723 temperature=3.630 | | Etotal =683.253 grad(E)=0.691 E(BOND)=98.684 E(ANGL)=58.041 | | E(DIHE)=108.610 E(IMPR)=13.523 E(VDW )=115.800 E(ELEC)=456.023 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=10.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2686.346 E(kin)=8779.198 temperature=500.045 | | Etotal =-11465.544 grad(E)=34.157 E(BOND)=2638.132 E(ANGL)=2368.914 | | E(DIHE)=1886.916 E(IMPR)=202.366 E(VDW )=366.895 E(ELEC)=-19024.375 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=74.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.304 E(kin)=8784.403 temperature=500.341 | | Etotal =-11381.707 grad(E)=34.473 E(BOND)=2638.988 E(ANGL)=2417.817 | | E(DIHE)=1876.153 E(IMPR)=209.328 E(VDW )=356.316 E(ELEC)=-18974.062 | | E(HARM)=0.000 E(CDIH)=20.447 E(NCS )=0.000 E(NOE )=73.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.687 E(kin)=45.284 temperature=2.579 | | Etotal =66.224 grad(E)=0.228 E(BOND)=26.667 E(ANGL)=39.926 | | E(DIHE)=13.911 E(IMPR)=5.786 E(VDW )=36.358 E(ELEC)=29.596 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=9.390 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2097.202 E(kin)=8792.300 temperature=500.791 | | Etotal =-10889.502 grad(E)=34.774 E(BOND)=2683.352 E(ANGL)=2422.753 | | E(DIHE)=1936.189 E(IMPR)=200.259 E(VDW )=556.299 E(ELEC)=-18784.281 | | E(HARM)=0.000 E(CDIH)=21.273 E(NCS )=0.000 E(NOE )=74.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=691.044 E(kin)=63.109 temperature=3.595 | | Etotal =677.075 grad(E)=0.682 E(BOND)=97.259 E(ANGL)=57.435 | | E(DIHE)=107.156 E(IMPR)=13.429 E(VDW )=120.799 E(ELEC)=448.525 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=10.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2570.060 E(kin)=8785.259 temperature=500.390 | | Etotal =-11355.319 grad(E)=34.451 E(BOND)=2643.679 E(ANGL)=2412.014 | | E(DIHE)=1867.922 E(IMPR)=192.880 E(VDW )=394.419 E(ELEC)=-18968.474 | | E(HARM)=0.000 E(CDIH)=17.141 E(NCS )=0.000 E(NOE )=85.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2586.843 E(kin)=8764.860 temperature=499.228 | | Etotal =-11351.704 grad(E)=34.425 E(BOND)=2633.535 E(ANGL)=2414.738 | | E(DIHE)=1874.258 E(IMPR)=197.402 E(VDW )=386.924 E(ELEC)=-18956.851 | | E(HARM)=0.000 E(CDIH)=18.481 E(NCS )=0.000 E(NOE )=79.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.512 E(kin)=41.542 temperature=2.366 | | Etotal =53.084 grad(E)=0.206 E(BOND)=30.777 E(ANGL)=33.525 | | E(DIHE)=5.348 E(IMPR)=2.671 E(VDW )=24.460 E(ELEC)=55.014 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=11.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2116.034 E(kin)=8791.245 temperature=500.731 | | Etotal =-10907.279 grad(E)=34.761 E(BOND)=2681.436 E(ANGL)=2422.444 | | E(DIHE)=1933.807 E(IMPR)=200.150 E(VDW )=549.785 E(ELEC)=-18790.919 | | E(HARM)=0.000 E(CDIH)=21.166 E(NCS )=0.000 E(NOE )=74.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=684.204 E(kin)=62.641 temperature=3.568 | | Etotal =669.931 grad(E)=0.673 E(BOND)=96.040 E(ANGL)=56.723 | | E(DIHE)=105.753 E(IMPR)=13.190 E(VDW )=122.944 E(ELEC)=441.197 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=10.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2718.444 E(kin)=8844.232 temperature=503.749 | | Etotal =-11562.675 grad(E)=34.066 E(BOND)=2564.535 E(ANGL)=2335.242 | | E(DIHE)=1846.806 E(IMPR)=188.739 E(VDW )=483.617 E(ELEC)=-19111.958 | | E(HARM)=0.000 E(CDIH)=46.901 E(NCS )=0.000 E(NOE )=83.442 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2674.086 E(kin)=8797.060 temperature=501.062 | | Etotal =-11471.147 grad(E)=34.360 E(BOND)=2613.055 E(ANGL)=2389.963 | | E(DIHE)=1865.753 E(IMPR)=188.221 E(VDW )=430.769 E(ELEC)=-19062.307 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=82.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.704 E(kin)=51.159 temperature=2.914 | | Etotal =85.556 grad(E)=0.278 E(BOND)=37.307 E(ANGL)=42.218 | | E(DIHE)=9.562 E(IMPR)=2.734 E(VDW )=31.140 E(ELEC)=61.444 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=6.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2136.703 E(kin)=8791.460 temperature=500.743 | | Etotal =-10928.163 grad(E)=34.746 E(BOND)=2678.903 E(ANGL)=2421.241 | | E(DIHE)=1931.287 E(IMPR)=199.708 E(VDW )=545.377 E(ELEC)=-18800.970 | | E(HARM)=0.000 E(CDIH)=21.172 E(NCS )=0.000 E(NOE )=75.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=679.804 E(kin)=62.263 temperature=3.546 | | Etotal =666.180 grad(E)=0.667 E(BOND)=95.396 E(ANGL)=56.586 | | E(DIHE)=104.585 E(IMPR)=13.148 E(VDW )=122.868 E(ELEC)=436.133 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=10.664 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2573.306 E(kin)=8754.179 temperature=498.620 | | Etotal =-11327.485 grad(E)=34.347 E(BOND)=2573.889 E(ANGL)=2407.164 | | E(DIHE)=1857.126 E(IMPR)=204.663 E(VDW )=505.878 E(ELEC)=-18994.223 | | E(HARM)=0.000 E(CDIH)=32.959 E(NCS )=0.000 E(NOE )=85.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2660.116 E(kin)=8759.372 temperature=498.915 | | Etotal =-11419.488 grad(E)=34.314 E(BOND)=2616.800 E(ANGL)=2387.451 | | E(DIHE)=1851.184 E(IMPR)=187.191 E(VDW )=479.196 E(ELEC)=-19037.810 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=74.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.284 E(kin)=53.906 temperature=3.070 | | Etotal =68.727 grad(E)=0.164 E(BOND)=38.764 E(ANGL)=49.133 | | E(DIHE)=5.780 E(IMPR)=7.820 E(VDW )=17.995 E(ELEC)=38.777 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=8.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2155.396 E(kin)=8790.314 temperature=500.678 | | Etotal =-10945.710 grad(E)=34.730 E(BOND)=2676.685 E(ANGL)=2420.035 | | E(DIHE)=1928.426 E(IMPR)=199.261 E(VDW )=543.013 E(ELEC)=-18809.429 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=75.112 | | 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 1400 steps ----------------------- | E(kin)+E(total)=674.636 E(kin)=62.269 temperature=3.547 | | Etotal =660.627 grad(E)=0.661 E(BOND)=94.667 E(ANGL)=56.685 | | E(DIHE)=103.776 E(IMPR)=13.202 E(VDW )=121.325 E(ELEC)=430.586 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=10.592 | | 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 679395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2416.992 E(kin)=8839.022 temperature=503.452 | | Etotal =-11256.013 grad(E)=34.731 E(BOND)=2605.529 E(ANGL)=2388.768 | | E(DIHE)=1872.259 E(IMPR)=190.613 E(VDW )=425.428 E(ELEC)=-18826.392 | | E(HARM)=0.000 E(CDIH)=23.264 E(NCS )=0.000 E(NOE )=64.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2523.623 E(kin)=8761.569 temperature=499.040 | | Etotal =-11285.192 grad(E)=34.542 E(BOND)=2644.065 E(ANGL)=2409.812 | | E(DIHE)=1867.204 E(IMPR)=189.363 E(VDW )=406.005 E(ELEC)=-18894.336 | | E(HARM)=0.000 E(CDIH)=19.968 E(NCS )=0.000 E(NOE )=72.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.636 E(kin)=46.272 temperature=2.636 | | Etotal =80.230 grad(E)=0.226 E(BOND)=49.935 E(ANGL)=30.706 | | E(DIHE)=11.051 E(IMPR)=3.512 E(VDW )=66.482 E(ELEC)=111.856 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=8.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2168.093 E(kin)=8789.323 temperature=500.621 | | Etotal =-10957.416 grad(E)=34.724 E(BOND)=2675.561 E(ANGL)=2419.682 | | E(DIHE)=1926.315 E(IMPR)=198.919 E(VDW )=538.289 E(ELEC)=-18812.356 | | E(HARM)=0.000 E(CDIH)=21.145 E(NCS )=0.000 E(NOE )=75.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=666.397 E(kin)=62.009 temperature=3.532 | | Etotal =652.256 grad(E)=0.651 E(BOND)=93.671 E(ANGL)=56.021 | | E(DIHE)=102.602 E(IMPR)=13.113 E(VDW )=122.432 E(ELEC)=423.890 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=10.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2487.480 E(kin)=8752.739 temperature=498.537 | | Etotal =-11240.219 grad(E)=34.667 E(BOND)=2601.278 E(ANGL)=2434.194 | | E(DIHE)=1860.461 E(IMPR)=193.267 E(VDW )=218.099 E(ELEC)=-18637.097 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=76.717 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2485.411 E(kin)=8785.248 temperature=500.389 | | Etotal =-11270.659 grad(E)=34.625 E(BOND)=2649.016 E(ANGL)=2410.540 | | E(DIHE)=1860.758 E(IMPR)=190.603 E(VDW )=299.071 E(ELEC)=-18771.648 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=69.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.659 E(kin)=46.135 temperature=2.628 | | Etotal =47.700 grad(E)=0.273 E(BOND)=45.116 E(ANGL)=24.292 | | E(DIHE)=9.227 E(IMPR)=4.769 E(VDW )=45.420 E(ELEC)=53.389 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=7.473 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2178.671 E(kin)=8789.187 temperature=500.613 | | Etotal =-10967.858 grad(E)=34.721 E(BOND)=2674.676 E(ANGL)=2419.377 | | E(DIHE)=1924.130 E(IMPR)=198.642 E(VDW )=530.315 E(ELEC)=-18810.999 | | E(HARM)=0.000 E(CDIH)=21.158 E(NCS )=0.000 E(NOE )=74.844 | | 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 1500 steps ----------------------- | E(kin)+E(total)=657.684 E(kin)=61.550 temperature=3.506 | | Etotal =643.813 grad(E)=0.643 E(BOND)=92.587 E(ANGL)=55.282 | | E(DIHE)=101.575 E(IMPR)=13.008 E(VDW )=128.072 E(ELEC)=416.943 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=10.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2402.793 E(kin)=8814.622 temperature=502.062 | | Etotal =-11217.415 grad(E)=35.020 E(BOND)=2632.907 E(ANGL)=2391.369 | | E(DIHE)=1871.414 E(IMPR)=192.332 E(VDW )=344.866 E(ELEC)=-18737.055 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=65.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.487 E(kin)=8770.733 temperature=499.562 | | Etotal =-11175.220 grad(E)=34.738 E(BOND)=2658.800 E(ANGL)=2391.527 | | E(DIHE)=1860.136 E(IMPR)=192.152 E(VDW )=317.791 E(ELEC)=-18685.722 | | E(HARM)=0.000 E(CDIH)=19.701 E(NCS )=0.000 E(NOE )=70.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.090 E(kin)=48.521 temperature=2.764 | | Etotal =52.803 grad(E)=0.269 E(BOND)=45.550 E(ANGL)=41.915 | | E(DIHE)=8.199 E(IMPR)=4.992 E(VDW )=59.917 E(ELEC)=72.266 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=8.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2185.955 E(kin)=8788.592 temperature=500.580 | | Etotal =-10974.547 grad(E)=34.721 E(BOND)=2674.164 E(ANGL)=2418.479 | | E(DIHE)=1922.065 E(IMPR)=198.433 E(VDW )=523.459 E(ELEC)=-18806.958 | | E(HARM)=0.000 E(CDIH)=21.111 E(NCS )=0.000 E(NOE )=74.700 | | 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 1550 steps ----------------------- | E(kin)+E(total)=648.254 E(kin)=61.260 temperature=3.489 | | Etotal =634.473 grad(E)=0.634 E(BOND)=91.491 E(ANGL)=55.122 | | E(DIHE)=100.572 E(IMPR)=12.879 E(VDW )=131.906 E(ELEC)=410.965 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=10.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2392.454 E(kin)=8750.865 temperature=498.431 | | Etotal =-11143.319 grad(E)=34.968 E(BOND)=2659.815 E(ANGL)=2475.849 | | E(DIHE)=1838.749 E(IMPR)=205.041 E(VDW )=431.714 E(ELEC)=-18860.664 | | E(HARM)=0.000 E(CDIH)=18.409 E(NCS )=0.000 E(NOE )=87.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2423.341 E(kin)=8775.738 temperature=499.847 | | Etotal =-11199.080 grad(E)=34.745 E(BOND)=2665.273 E(ANGL)=2413.751 | | E(DIHE)=1858.634 E(IMPR)=195.895 E(VDW )=367.351 E(ELEC)=-18792.438 | | E(HARM)=0.000 E(CDIH)=23.149 E(NCS )=0.000 E(NOE )=69.305 | | 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)=39.942 E(kin)=50.597 temperature=2.882 | | Etotal =63.134 grad(E)=0.265 E(BOND)=48.696 E(ANGL)=47.280 | | E(DIHE)=14.487 E(IMPR)=3.431 E(VDW )=46.891 E(ELEC)=47.244 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=11.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2193.373 E(kin)=8788.190 temperature=500.557 | | Etotal =-10981.563 grad(E)=34.722 E(BOND)=2673.886 E(ANGL)=2418.331 | | E(DIHE)=1920.083 E(IMPR)=198.354 E(VDW )=518.581 E(ELEC)=-18806.504 | | E(HARM)=0.000 E(CDIH)=21.175 E(NCS )=0.000 E(NOE )=74.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=639.419 E(kin)=60.996 temperature=3.474 | | Etotal =625.801 grad(E)=0.626 E(BOND)=90.474 E(ANGL)=54.900 | | E(DIHE)=99.634 E(IMPR)=12.699 E(VDW )=132.898 E(ELEC)=404.587 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2410.910 E(kin)=8896.419 temperature=506.721 | | Etotal =-11307.329 grad(E)=34.478 E(BOND)=2598.632 E(ANGL)=2402.235 | | E(DIHE)=1837.385 E(IMPR)=202.498 E(VDW )=361.501 E(ELEC)=-18810.352 | | E(HARM)=0.000 E(CDIH)=31.555 E(NCS )=0.000 E(NOE )=69.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2423.811 E(kin)=8783.162 temperature=500.270 | | Etotal =-11206.973 grad(E)=34.701 E(BOND)=2659.760 E(ANGL)=2419.087 | | E(DIHE)=1840.807 E(IMPR)=200.518 E(VDW )=397.684 E(ELEC)=-18824.221 | | E(HARM)=0.000 E(CDIH)=22.793 E(NCS )=0.000 E(NOE )=76.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.338 E(kin)=54.621 temperature=3.111 | | Etotal =61.599 grad(E)=0.167 E(BOND)=47.486 E(ANGL)=53.891 | | E(DIHE)=8.295 E(IMPR)=6.650 E(VDW )=20.119 E(ELEC)=56.795 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=6.615 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2200.356 E(kin)=8788.038 temperature=500.548 | | Etotal =-10988.394 grad(E)=34.721 E(BOND)=2673.458 E(ANGL)=2418.354 | | E(DIHE)=1917.681 E(IMPR)=198.419 E(VDW )=514.917 E(ELEC)=-18807.041 | | E(HARM)=0.000 E(CDIH)=21.224 E(NCS )=0.000 E(NOE )=74.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=630.932 E(kin)=60.819 temperature=3.464 | | Etotal =617.550 grad(E)=0.617 E(BOND)=89.508 E(ANGL)=54.870 | | E(DIHE)=99.060 E(IMPR)=12.564 E(VDW )=132.546 E(ELEC)=398.544 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=10.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2358.666 E(kin)=8772.302 temperature=499.652 | | Etotal =-11130.968 grad(E)=34.852 E(BOND)=2680.982 E(ANGL)=2367.951 | | E(DIHE)=1874.548 E(IMPR)=196.024 E(VDW )=295.581 E(ELEC)=-18648.954 | | E(HARM)=0.000 E(CDIH)=29.504 E(NCS )=0.000 E(NOE )=73.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.486 E(kin)=8769.093 temperature=499.469 | | Etotal =-11237.579 grad(E)=34.657 E(BOND)=2650.869 E(ANGL)=2394.233 | | E(DIHE)=1853.713 E(IMPR)=191.400 E(VDW )=344.930 E(ELEC)=-18772.567 | | E(HARM)=0.000 E(CDIH)=24.976 E(NCS )=0.000 E(NOE )=74.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.535 E(kin)=50.636 temperature=2.884 | | Etotal =80.113 grad(E)=0.154 E(BOND)=36.886 E(ANGL)=52.980 | | E(DIHE)=9.854 E(IMPR)=7.299 E(VDW )=18.108 E(ELEC)=53.422 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=8.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2208.243 E(kin)=8787.481 temperature=500.516 | | Etotal =-10995.723 grad(E)=34.719 E(BOND)=2672.793 E(ANGL)=2417.645 | | E(DIHE)=1915.799 E(IMPR)=198.213 E(VDW )=509.918 E(ELEC)=-18806.027 | | E(HARM)=0.000 E(CDIH)=21.334 E(NCS )=0.000 E(NOE )=74.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=623.308 E(kin)=60.628 temperature=3.453 | | Etotal =610.010 grad(E)=0.609 E(BOND)=88.491 E(ANGL)=54.967 | | E(DIHE)=98.204 E(IMPR)=12.497 E(VDW )=133.740 E(ELEC)=392.789 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=10.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2256.814 E(kin)=8804.927 temperature=501.510 | | Etotal =-11061.741 grad(E)=34.422 E(BOND)=2633.330 E(ANGL)=2440.387 | | E(DIHE)=1861.538 E(IMPR)=200.312 E(VDW )=339.939 E(ELEC)=-18626.181 | | E(HARM)=0.000 E(CDIH)=25.061 E(NCS )=0.000 E(NOE )=63.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2346.092 E(kin)=8765.370 temperature=499.257 | | Etotal =-11111.462 grad(E)=34.802 E(BOND)=2658.513 E(ANGL)=2433.226 | | E(DIHE)=1875.617 E(IMPR)=196.807 E(VDW )=278.361 E(ELEC)=-18648.182 | | E(HARM)=0.000 E(CDIH)=22.557 E(NCS )=0.000 E(NOE )=71.640 | | 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)=45.823 E(kin)=47.524 temperature=2.707 | | Etotal =73.147 grad(E)=0.310 E(BOND)=34.183 E(ANGL)=39.732 | | E(DIHE)=7.825 E(IMPR)=5.524 E(VDW )=41.688 E(ELEC)=32.989 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2212.181 E(kin)=8786.849 temperature=500.480 | | Etotal =-10999.030 grad(E)=34.722 E(BOND)=2672.385 E(ANGL)=2418.090 | | E(DIHE)=1914.651 E(IMPR)=198.173 E(VDW )=503.302 E(ELEC)=-18801.517 | | E(HARM)=0.000 E(CDIH)=21.369 E(NCS )=0.000 E(NOE )=74.518 | | 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 1750 steps ----------------------- | E(kin)+E(total)=614.817 E(kin)=60.406 temperature=3.441 | | Etotal =601.668 grad(E)=0.602 E(BOND)=87.441 E(ANGL)=54.652 | | E(DIHE)=97.031 E(IMPR)=12.355 E(VDW )=137.525 E(ELEC)=388.069 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=10.348 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2233.745 E(kin)=8825.352 temperature=502.673 | | Etotal =-11059.097 grad(E)=34.595 E(BOND)=2697.318 E(ANGL)=2410.140 | | E(DIHE)=1859.557 E(IMPR)=189.398 E(VDW )=211.631 E(ELEC)=-18510.339 | | E(HARM)=0.000 E(CDIH)=23.993 E(NCS )=0.000 E(NOE )=59.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.965 E(kin)=8776.423 temperature=499.886 | | Etotal =-10985.388 grad(E)=35.023 E(BOND)=2681.788 E(ANGL)=2445.382 | | E(DIHE)=1862.732 E(IMPR)=195.279 E(VDW )=248.326 E(ELEC)=-18512.963 | | E(HARM)=0.000 E(CDIH)=23.102 E(NCS )=0.000 E(NOE )=70.966 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.278 E(kin)=54.659 temperature=3.113 | | Etotal =56.305 grad(E)=0.383 E(BOND)=38.307 E(ANGL)=51.149 | | E(DIHE)=6.322 E(IMPR)=6.277 E(VDW )=47.191 E(ELEC)=56.001 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=9.453 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2212.092 E(kin)=8786.559 temperature=500.464 | | Etotal =-10998.651 grad(E)=34.730 E(BOND)=2672.647 E(ANGL)=2418.848 | | E(DIHE)=1913.209 E(IMPR)=198.092 E(VDW )=496.219 E(ELEC)=-18793.502 | | E(HARM)=0.000 E(CDIH)=21.417 E(NCS )=0.000 E(NOE )=74.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=606.224 E(kin)=60.278 temperature=3.433 | | Etotal =593.332 grad(E)=0.599 E(BOND)=86.468 E(ANGL)=54.742 | | E(DIHE)=96.059 E(IMPR)=12.236 E(VDW )=142.145 E(ELEC)=385.681 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=10.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2289.621 E(kin)=8808.895 temperature=501.736 | | Etotal =-11098.517 grad(E)=34.605 E(BOND)=2636.467 E(ANGL)=2421.606 | | E(DIHE)=1845.021 E(IMPR)=180.726 E(VDW )=350.031 E(ELEC)=-18616.001 | | E(HARM)=0.000 E(CDIH)=18.437 E(NCS )=0.000 E(NOE )=65.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.064 E(kin)=8785.324 temperature=500.393 | | Etotal =-11104.388 grad(E)=34.885 E(BOND)=2669.908 E(ANGL)=2397.055 | | E(DIHE)=1843.082 E(IMPR)=184.457 E(VDW )=311.329 E(ELEC)=-18605.288 | | E(HARM)=0.000 E(CDIH)=18.570 E(NCS )=0.000 E(NOE )=76.497 | | 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)=40.009 E(kin)=63.688 temperature=3.628 | | Etotal =67.119 grad(E)=0.376 E(BOND)=40.440 E(ANGL)=52.919 | | E(DIHE)=10.590 E(IMPR)=5.382 E(VDW )=40.220 E(ELEC)=24.617 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=10.986 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2214.983 E(kin)=8786.526 temperature=500.462 | | Etotal =-11001.509 grad(E)=34.734 E(BOND)=2672.573 E(ANGL)=2418.259 | | E(DIHE)=1911.314 E(IMPR)=197.724 E(VDW )=491.222 E(ELEC)=-18788.415 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=74.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=598.263 E(kin)=60.373 temperature=3.439 | | Etotal =585.614 grad(E)=0.595 E(BOND)=85.551 E(ANGL)=54.807 | | E(DIHE)=95.448 E(IMPR)=12.302 E(VDW )=143.534 E(ELEC)=381.678 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=10.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2247.864 E(kin)=8731.426 temperature=497.324 | | Etotal =-10979.289 grad(E)=35.096 E(BOND)=2688.553 E(ANGL)=2426.822 | | E(DIHE)=1837.026 E(IMPR)=199.214 E(VDW )=368.345 E(ELEC)=-18610.803 | | E(HARM)=0.000 E(CDIH)=16.545 E(NCS )=0.000 E(NOE )=95.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.393 E(kin)=8773.262 temperature=499.706 | | Etotal =-11033.655 grad(E)=34.932 E(BOND)=2677.753 E(ANGL)=2397.196 | | E(DIHE)=1845.956 E(IMPR)=192.728 E(VDW )=369.312 E(ELEC)=-18612.658 | | E(HARM)=0.000 E(CDIH)=18.932 E(NCS )=0.000 E(NOE )=77.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.555 E(kin)=51.208 temperature=2.917 | | Etotal =55.838 grad(E)=0.401 E(BOND)=37.151 E(ANGL)=38.755 | | E(DIHE)=5.966 E(IMPR)=9.555 E(VDW )=18.308 E(ELEC)=31.429 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=7.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2216.178 E(kin)=8786.177 temperature=500.442 | | Etotal =-11002.355 grad(E)=34.740 E(BOND)=2672.709 E(ANGL)=2417.705 | | E(DIHE)=1909.594 E(IMPR)=197.592 E(VDW )=488.014 E(ELEC)=-18783.790 | | E(HARM)=0.000 E(CDIH)=21.277 E(NCS )=0.000 E(NOE )=74.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=590.390 E(kin)=60.187 temperature=3.428 | | Etotal =577.951 grad(E)=0.591 E(BOND)=84.637 E(ANGL)=54.550 | | E(DIHE)=94.768 E(IMPR)=12.264 E(VDW )=143.001 E(ELEC)=377.706 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=10.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2410.601 E(kin)=8759.520 temperature=498.924 | | Etotal =-11170.122 grad(E)=34.799 E(BOND)=2661.802 E(ANGL)=2494.484 | | E(DIHE)=1834.721 E(IMPR)=199.885 E(VDW )=416.927 E(ELEC)=-18876.917 | | E(HARM)=0.000 E(CDIH)=26.347 E(NCS )=0.000 E(NOE )=72.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.808 E(kin)=8798.823 temperature=501.162 | | Etotal =-11100.631 grad(E)=34.797 E(BOND)=2668.097 E(ANGL)=2421.302 | | E(DIHE)=1832.499 E(IMPR)=200.778 E(VDW )=378.755 E(ELEC)=-18699.572 | | E(HARM)=0.000 E(CDIH)=23.168 E(NCS )=0.000 E(NOE )=74.343 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.372 E(kin)=43.776 temperature=2.493 | | Etotal =81.500 grad(E)=0.277 E(BOND)=38.058 E(ANGL)=41.891 | | E(DIHE)=10.173 E(IMPR)=5.453 E(VDW )=13.495 E(ELEC)=80.606 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=8.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2218.374 E(kin)=8786.501 temperature=500.460 | | Etotal =-11004.875 grad(E)=34.741 E(BOND)=2672.591 E(ANGL)=2417.797 | | E(DIHE)=1907.617 E(IMPR)=197.674 E(VDW )=485.212 E(ELEC)=-18781.631 | | E(HARM)=0.000 E(CDIH)=21.325 E(NCS )=0.000 E(NOE )=74.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=583.020 E(kin)=59.856 temperature=3.409 | | Etotal =570.854 grad(E)=0.586 E(BOND)=83.770 E(ANGL)=54.265 | | E(DIHE)=94.350 E(IMPR)=12.148 E(VDW )=142.225 E(ELEC)=373.293 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=10.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2494.582 E(kin)=8837.235 temperature=503.350 | | Etotal =-11331.818 grad(E)=34.473 E(BOND)=2600.788 E(ANGL)=2396.664 | | E(DIHE)=1853.075 E(IMPR)=189.590 E(VDW )=319.887 E(ELEC)=-18787.539 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=79.780 | | 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)=-2438.222 E(kin)=8790.252 temperature=500.674 | | Etotal =-11228.474 grad(E)=34.677 E(BOND)=2649.130 E(ANGL)=2423.044 | | E(DIHE)=1838.665 E(IMPR)=198.837 E(VDW )=380.633 E(ELEC)=-18808.878 | | E(HARM)=0.000 E(CDIH)=23.180 E(NCS )=0.000 E(NOE )=66.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.873 E(kin)=61.608 temperature=3.509 | | Etotal =64.360 grad(E)=0.194 E(BOND)=30.757 E(ANGL)=47.896 | | E(DIHE)=13.987 E(IMPR)=4.760 E(VDW )=34.693 E(ELEC)=39.617 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2223.870 E(kin)=8786.595 temperature=500.466 | | Etotal =-11010.465 grad(E)=34.739 E(BOND)=2672.004 E(ANGL)=2417.928 | | E(DIHE)=1905.893 E(IMPR)=197.703 E(VDW )=482.598 E(ELEC)=-18782.312 | | E(HARM)=0.000 E(CDIH)=21.372 E(NCS )=0.000 E(NOE )=74.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=576.729 E(kin)=59.903 temperature=3.412 | | Etotal =564.845 grad(E)=0.579 E(BOND)=82.940 E(ANGL)=54.121 | | E(DIHE)=93.809 E(IMPR)=12.020 E(VDW )=141.488 E(ELEC)=368.675 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=10.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.04067 -0.03595 -0.00254 ang. mom. [amu A/ps] : 12901.49417-246734.13073 149592.54678 kin. ener. [Kcal/mol] : 1.03906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 14978 exclusions, 5050 interactions(1-4) and 9928 GB exclusions NBONDS: found 675710 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)=-1276.238 E(kin)=8727.014 temperature=497.072 | | Etotal =-10003.252 grad(E)=34.026 E(BOND)=2551.853 E(ANGL)=2462.945 | | E(DIHE)=3088.459 E(IMPR)=265.426 E(VDW )=319.887 E(ELEC)=-18787.539 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=79.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1258.599 E(kin)=8828.655 temperature=502.861 | | Etotal =-10087.254 grad(E)=34.575 E(BOND)=2671.019 E(ANGL)=2404.099 | | E(DIHE)=2898.286 E(IMPR)=235.804 E(VDW )=415.366 E(ELEC)=-18824.124 | | E(HARM)=0.000 E(CDIH)=39.398 E(NCS )=0.000 E(NOE )=72.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1196.553 E(kin)=8779.158 temperature=500.042 | | Etotal =-9975.711 grad(E)=35.168 E(BOND)=2704.339 E(ANGL)=2470.207 | | E(DIHE)=2955.208 E(IMPR)=239.580 E(VDW )=427.893 E(ELEC)=-18866.468 | | E(HARM)=0.000 E(CDIH)=24.688 E(NCS )=0.000 E(NOE )=68.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.779 E(kin)=77.066 temperature=4.390 | | Etotal =85.514 grad(E)=0.518 E(BOND)=38.115 E(ANGL)=51.999 | | E(DIHE)=51.681 E(IMPR)=12.024 E(VDW )=25.998 E(ELEC)=34.336 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1275.836 E(kin)=8706.383 temperature=495.897 | | Etotal =-9982.219 grad(E)=35.521 E(BOND)=2744.707 E(ANGL)=2360.283 | | E(DIHE)=2912.900 E(IMPR)=223.469 E(VDW )=419.628 E(ELEC)=-18766.076 | | E(HARM)=0.000 E(CDIH)=21.127 E(NCS )=0.000 E(NOE )=101.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1247.884 E(kin)=8780.906 temperature=500.142 | | Etotal =-10028.790 grad(E)=35.140 E(BOND)=2690.707 E(ANGL)=2421.667 | | E(DIHE)=2921.521 E(IMPR)=225.161 E(VDW )=387.013 E(ELEC)=-18775.809 | | E(HARM)=0.000 E(CDIH)=23.759 E(NCS )=0.000 E(NOE )=77.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.612 E(kin)=57.177 temperature=3.257 | | Etotal =63.807 grad(E)=0.431 E(BOND)=42.500 E(ANGL)=46.760 | | E(DIHE)=10.036 E(IMPR)=9.331 E(VDW )=27.163 E(ELEC)=62.421 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1222.219 E(kin)=8780.032 temperature=500.092 | | Etotal =-10002.250 grad(E)=35.154 E(BOND)=2697.523 E(ANGL)=2445.937 | | E(DIHE)=2938.365 E(IMPR)=232.370 E(VDW )=407.453 E(ELEC)=-18821.138 | | E(HARM)=0.000 E(CDIH)=24.223 E(NCS )=0.000 E(NOE )=73.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=40.173 E(kin)=67.860 temperature=3.865 | | Etotal =79.977 grad(E)=0.477 E(BOND)=40.939 E(ANGL)=55.084 | | E(DIHE)=40.860 E(IMPR)=12.954 E(VDW )=33.536 E(ELEC)=67.767 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=8.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1409.965 E(kin)=8732.405 temperature=497.379 | | Etotal =-10142.370 grad(E)=35.218 E(BOND)=2705.777 E(ANGL)=2375.875 | | E(DIHE)=2927.124 E(IMPR)=221.392 E(VDW )=378.637 E(ELEC)=-18828.284 | | E(HARM)=0.000 E(CDIH)=18.740 E(NCS )=0.000 E(NOE )=58.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1341.005 E(kin)=8795.017 temperature=500.946 | | Etotal =-10136.022 grad(E)=35.097 E(BOND)=2690.446 E(ANGL)=2420.749 | | E(DIHE)=2911.374 E(IMPR)=221.378 E(VDW )=407.837 E(ELEC)=-18883.983 | | E(HARM)=0.000 E(CDIH)=20.506 E(NCS )=0.000 E(NOE )=75.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.170 E(kin)=47.658 temperature=2.714 | | Etotal =80.954 grad(E)=0.325 E(BOND)=44.564 E(ANGL)=37.488 | | E(DIHE)=8.784 E(IMPR)=7.855 E(VDW )=16.589 E(ELEC)=61.412 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=15.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1261.814 E(kin)=8785.027 temperature=500.377 | | Etotal =-10046.841 grad(E)=35.135 E(BOND)=2695.164 E(ANGL)=2437.541 | | E(DIHE)=2929.368 E(IMPR)=228.706 E(VDW )=407.581 E(ELEC)=-18842.087 | | E(HARM)=0.000 E(CDIH)=22.984 E(NCS )=0.000 E(NOE )=73.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.898 E(kin)=62.265 temperature=3.546 | | Etotal =102.105 grad(E)=0.433 E(BOND)=42.313 E(ANGL)=51.306 | | E(DIHE)=36.064 E(IMPR)=12.621 E(VDW )=29.009 E(ELEC)=72.086 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=11.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1331.279 E(kin)=8709.213 temperature=496.058 | | Etotal =-10040.493 grad(E)=35.359 E(BOND)=2735.989 E(ANGL)=2490.868 | | E(DIHE)=2919.586 E(IMPR)=222.359 E(VDW )=385.193 E(ELEC)=-18898.875 | | E(HARM)=0.000 E(CDIH)=21.633 E(NCS )=0.000 E(NOE )=82.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1321.630 E(kin)=8768.180 temperature=499.417 | | Etotal =-10089.810 grad(E)=35.176 E(BOND)=2705.795 E(ANGL)=2450.617 | | E(DIHE)=2909.638 E(IMPR)=223.740 E(VDW )=362.874 E(ELEC)=-18844.057 | | E(HARM)=0.000 E(CDIH)=24.637 E(NCS )=0.000 E(NOE )=76.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.605 E(kin)=59.510 temperature=3.390 | | Etotal =66.229 grad(E)=0.330 E(BOND)=45.163 E(ANGL)=35.123 | | E(DIHE)=12.774 E(IMPR)=3.579 E(VDW )=21.238 E(ELEC)=49.864 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=9.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1276.768 E(kin)=8780.815 temperature=500.137 | | Etotal =-10057.583 grad(E)=35.145 E(BOND)=2697.822 E(ANGL)=2440.810 | | E(DIHE)=2924.435 E(IMPR)=227.465 E(VDW )=396.404 E(ELEC)=-18842.579 | | E(HARM)=0.000 E(CDIH)=23.397 E(NCS )=0.000 E(NOE )=74.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=74.238 E(kin)=62.018 temperature=3.532 | | Etotal =96.238 grad(E)=0.410 E(BOND)=43.289 E(ANGL)=48.111 | | E(DIHE)=33.004 E(IMPR)=11.282 E(VDW )=33.446 E(ELEC)=67.228 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=11.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.00402 0.07500 -0.03026 ang. mom. [amu A/ps] : 4114.08672-193854.10476 124779.79683 kin. ener. [Kcal/mol] : 2.30757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-1604.008 E(kin)=8330.743 temperature=474.501 | | Etotal =-9934.751 grad(E)=34.880 E(BOND)=2685.197 E(ANGL)=2558.459 | | E(DIHE)=2919.586 E(IMPR)=311.302 E(VDW )=385.193 E(ELEC)=-18898.875 | | E(HARM)=0.000 E(CDIH)=21.633 E(NCS )=0.000 E(NOE )=82.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2082.740 E(kin)=8308.187 temperature=473.217 | | Etotal =-10390.927 grad(E)=34.590 E(BOND)=2588.406 E(ANGL)=2323.494 | | E(DIHE)=2906.112 E(IMPR)=259.320 E(VDW )=351.696 E(ELEC)=-18910.043 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=72.701 | | 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)=-1894.655 E(kin)=8397.612 temperature=478.310 | | Etotal =-10292.267 grad(E)=34.597 E(BOND)=2640.786 E(ANGL)=2387.991 | | E(DIHE)=2894.902 E(IMPR)=275.910 E(VDW )=294.304 E(ELEC)=-18888.812 | | E(HARM)=0.000 E(CDIH)=22.514 E(NCS )=0.000 E(NOE )=80.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.438 E(kin)=53.289 temperature=3.035 | | Etotal =144.131 grad(E)=0.232 E(BOND)=43.944 E(ANGL)=56.830 | | E(DIHE)=11.649 E(IMPR)=18.223 E(VDW )=37.312 E(ELEC)=50.809 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2159.484 E(kin)=8348.004 temperature=475.485 | | Etotal =-10507.487 grad(E)=34.518 E(BOND)=2588.658 E(ANGL)=2319.845 | | E(DIHE)=2885.228 E(IMPR)=271.673 E(VDW )=347.362 E(ELEC)=-19031.516 | | E(HARM)=0.000 E(CDIH)=36.262 E(NCS )=0.000 E(NOE )=75.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2056.577 E(kin)=8351.357 temperature=475.676 | | Etotal =-10407.934 grad(E)=34.447 E(BOND)=2628.088 E(ANGL)=2350.856 | | E(DIHE)=2912.176 E(IMPR)=256.430 E(VDW )=318.522 E(ELEC)=-18976.411 | | E(HARM)=0.000 E(CDIH)=23.064 E(NCS )=0.000 E(NOE )=79.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.783 E(kin)=54.490 temperature=3.104 | | Etotal =80.417 grad(E)=0.257 E(BOND)=36.637 E(ANGL)=44.908 | | E(DIHE)=14.347 E(IMPR)=7.248 E(VDW )=30.571 E(ELEC)=77.938 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=7.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1975.616 E(kin)=8374.484 temperature=476.993 | | Etotal =-10350.101 grad(E)=34.522 E(BOND)=2634.437 E(ANGL)=2369.424 | | E(DIHE)=2903.539 E(IMPR)=266.170 E(VDW )=306.413 E(ELEC)=-18932.611 | | E(HARM)=0.000 E(CDIH)=22.789 E(NCS )=0.000 E(NOE )=79.739 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.138 E(kin)=58.646 temperature=3.340 | | Etotal =130.250 grad(E)=0.256 E(BOND)=40.951 E(ANGL)=54.479 | | E(DIHE)=15.664 E(IMPR)=16.946 E(VDW )=36.194 E(ELEC)=79.034 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2279.760 E(kin)=8401.249 temperature=478.517 | | Etotal =-10681.008 grad(E)=34.095 E(BOND)=2553.323 E(ANGL)=2263.891 | | E(DIHE)=2913.026 E(IMPR)=253.134 E(VDW )=455.838 E(ELEC)=-19186.978 | | E(HARM)=0.000 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=56.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.734 E(kin)=8354.252 temperature=475.841 | | Etotal =-10580.986 grad(E)=34.316 E(BOND)=2616.799 E(ANGL)=2300.043 | | E(DIHE)=2893.606 E(IMPR)=257.753 E(VDW )=376.956 E(ELEC)=-19113.880 | | E(HARM)=0.000 E(CDIH)=18.645 E(NCS )=0.000 E(NOE )=69.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.906 E(kin)=43.130 temperature=2.457 | | Etotal =61.896 grad(E)=0.244 E(BOND)=31.008 E(ANGL)=32.067 | | E(DIHE)=7.718 E(IMPR)=6.465 E(VDW )=38.667 E(ELEC)=92.741 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=6.445 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2059.322 E(kin)=8367.740 temperature=476.609 | | Etotal =-10427.063 grad(E)=34.453 E(BOND)=2628.558 E(ANGL)=2346.297 | | E(DIHE)=2900.228 E(IMPR)=263.364 E(VDW )=329.927 E(ELEC)=-18993.034 | | E(HARM)=0.000 E(CDIH)=21.408 E(NCS )=0.000 E(NOE )=76.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.926 E(kin)=54.808 temperature=3.122 | | Etotal =156.311 grad(E)=0.270 E(BOND)=38.828 E(ANGL)=58.233 | | E(DIHE)=14.330 E(IMPR)=14.870 E(VDW )=49.775 E(ELEC)=119.721 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=7.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2175.212 E(kin)=8335.241 temperature=474.758 | | Etotal =-10510.453 grad(E)=34.166 E(BOND)=2613.795 E(ANGL)=2315.394 | | E(DIHE)=2916.665 E(IMPR)=267.595 E(VDW )=491.185 E(ELEC)=-19190.821 | | E(HARM)=0.000 E(CDIH)=16.000 E(NCS )=0.000 E(NOE )=59.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2248.385 E(kin)=8324.708 temperature=474.158 | | Etotal =-10573.093 grad(E)=34.322 E(BOND)=2618.297 E(ANGL)=2319.133 | | E(DIHE)=2918.031 E(IMPR)=261.835 E(VDW )=425.300 E(ELEC)=-19199.649 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=67.260 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.116 E(kin)=51.460 temperature=2.931 | | Etotal =60.904 grad(E)=0.253 E(BOND)=38.080 E(ANGL)=48.362 | | E(DIHE)=12.633 E(IMPR)=5.416 E(VDW )=67.645 E(ELEC)=60.567 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=8.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2106.588 E(kin)=8356.982 temperature=475.996 | | Etotal =-10463.570 grad(E)=34.420 E(BOND)=2625.992 E(ANGL)=2339.506 | | E(DIHE)=2904.678 E(IMPR)=262.982 E(VDW )=353.771 E(ELEC)=-19044.688 | | E(HARM)=0.000 E(CDIH)=20.231 E(NCS )=0.000 E(NOE )=73.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.363 E(kin)=57.115 temperature=3.253 | | Etotal =152.482 grad(E)=0.272 E(BOND)=38.897 E(ANGL)=57.152 | | E(DIHE)=15.917 E(IMPR)=13.176 E(VDW )=68.612 E(ELEC)=140.254 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=9.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.01996 -0.01965 0.01013 ang. mom. [amu A/ps] :-146156.28530 244392.42823-146649.20339 kin. ener. [Kcal/mol] : 0.31218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-2463.799 E(kin)=7923.033 temperature=451.279 | | Etotal =-10386.832 grad(E)=33.777 E(BOND)=2567.558 E(ANGL)=2378.214 | | E(DIHE)=2916.665 E(IMPR)=374.633 E(VDW )=491.185 E(ELEC)=-19190.821 | | E(HARM)=0.000 E(CDIH)=16.000 E(NCS )=0.000 E(NOE )=59.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2955.581 E(kin)=7898.541 temperature=449.884 | | Etotal =-10854.122 grad(E)=33.601 E(BOND)=2584.290 E(ANGL)=2154.896 | | E(DIHE)=2879.670 E(IMPR)=288.671 E(VDW )=420.947 E(ELEC)=-19278.822 | | E(HARM)=0.000 E(CDIH)=19.487 E(NCS )=0.000 E(NOE )=76.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2766.889 E(kin)=7961.568 temperature=453.474 | | Etotal =-10728.456 grad(E)=33.683 E(BOND)=2564.155 E(ANGL)=2208.040 | | E(DIHE)=2907.404 E(IMPR)=302.061 E(VDW )=437.053 E(ELEC)=-19231.449 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=69.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.990 E(kin)=62.449 temperature=3.557 | | Etotal =130.976 grad(E)=0.247 E(BOND)=37.585 E(ANGL)=55.168 | | E(DIHE)=13.723 E(IMPR)=21.358 E(VDW )=43.264 E(ELEC)=35.618 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=8.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2973.430 E(kin)=7917.097 temperature=450.941 | | Etotal =-10890.527 grad(E)=33.268 E(BOND)=2517.879 E(ANGL)=2171.578 | | E(DIHE)=2895.112 E(IMPR)=305.809 E(VDW )=337.748 E(ELEC)=-19205.521 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=73.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2986.429 E(kin)=7902.278 temperature=450.097 | | Etotal =-10888.707 grad(E)=33.352 E(BOND)=2527.545 E(ANGL)=2156.305 | | E(DIHE)=2901.201 E(IMPR)=288.446 E(VDW )=417.952 E(ELEC)=-19265.806 | | E(HARM)=0.000 E(CDIH)=17.001 E(NCS )=0.000 E(NOE )=68.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.227 E(kin)=36.446 temperature=2.076 | | Etotal =38.985 grad(E)=0.260 E(BOND)=29.982 E(ANGL)=33.061 | | E(DIHE)=7.850 E(IMPR)=9.481 E(VDW )=31.481 E(ELEC)=45.459 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=4.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2876.659 E(kin)=7931.923 temperature=451.786 | | Etotal =-10808.581 grad(E)=33.518 E(BOND)=2545.850 E(ANGL)=2182.173 | | E(DIHE)=2904.303 E(IMPR)=295.253 E(VDW )=427.503 E(ELEC)=-19248.627 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=69.323 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.527 E(kin)=59.101 temperature=3.366 | | Etotal =125.528 grad(E)=0.303 E(BOND)=38.612 E(ANGL)=52.320 | | E(DIHE)=11.601 E(IMPR)=17.870 E(VDW )=39.021 E(ELEC)=44.302 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=6.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3209.696 E(kin)=7893.181 temperature=449.579 | | Etotal =-11102.877 grad(E)=33.396 E(BOND)=2494.084 E(ANGL)=2202.854 | | E(DIHE)=2867.381 E(IMPR)=290.936 E(VDW )=412.143 E(ELEC)=-19471.608 | | E(HARM)=0.000 E(CDIH)=20.908 E(NCS )=0.000 E(NOE )=80.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3056.051 E(kin)=7930.869 temperature=451.726 | | Etotal =-10986.920 grad(E)=33.235 E(BOND)=2511.300 E(ANGL)=2162.509 | | E(DIHE)=2901.760 E(IMPR)=284.887 E(VDW )=398.302 E(ELEC)=-19334.667 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=71.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.363 E(kin)=45.715 temperature=2.604 | | Etotal =100.501 grad(E)=0.292 E(BOND)=35.157 E(ANGL)=37.976 | | E(DIHE)=19.745 E(IMPR)=9.176 E(VDW )=40.402 E(ELEC)=99.377 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2936.456 E(kin)=7931.571 temperature=451.766 | | Etotal =-10868.028 grad(E)=33.423 E(BOND)=2534.334 E(ANGL)=2175.618 | | E(DIHE)=2903.455 E(IMPR)=291.798 E(VDW )=417.769 E(ELEC)=-19277.307 | | E(HARM)=0.000 E(CDIH)=16.297 E(NCS )=0.000 E(NOE )=70.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.188 E(kin)=55.005 temperature=3.133 | | Etotal =144.705 grad(E)=0.328 E(BOND)=40.880 E(ANGL)=48.904 | | E(DIHE)=14.870 E(IMPR)=16.274 E(VDW )=41.817 E(ELEC)=79.028 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3200.207 E(kin)=7910.967 temperature=450.592 | | Etotal =-11111.175 grad(E)=33.199 E(BOND)=2557.365 E(ANGL)=2141.885 | | E(DIHE)=2898.998 E(IMPR)=278.986 E(VDW )=459.337 E(ELEC)=-19543.748 | | E(HARM)=0.000 E(CDIH)=24.057 E(NCS )=0.000 E(NOE )=71.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3204.974 E(kin)=7899.661 temperature=449.948 | | Etotal =-11104.634 grad(E)=33.070 E(BOND)=2502.639 E(ANGL)=2164.491 | | E(DIHE)=2894.835 E(IMPR)=281.332 E(VDW )=406.640 E(ELEC)=-19449.644 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=77.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.998 E(kin)=38.644 temperature=2.201 | | Etotal =39.660 grad(E)=0.187 E(BOND)=30.473 E(ANGL)=38.100 | | E(DIHE)=21.400 E(IMPR)=7.547 E(VDW )=20.139 E(ELEC)=39.189 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=9.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3003.586 E(kin)=7923.594 temperature=451.311 | | Etotal =-10927.179 grad(E)=33.335 E(BOND)=2526.410 E(ANGL)=2172.836 | | E(DIHE)=2901.300 E(IMPR)=289.181 E(VDW )=414.987 E(ELEC)=-19320.391 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=71.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.251 E(kin)=53.230 temperature=3.032 | | Etotal =163.078 grad(E)=0.336 E(BOND)=40.913 E(ANGL)=46.688 | | E(DIHE)=17.154 E(IMPR)=15.278 E(VDW )=37.896 E(ELEC)=103.135 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=8.319 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.02772 0.07889 0.01415 ang. mom. [amu A/ps] :-164163.34814 297785.08880-176151.93393 kin. ener. [Kcal/mol] : 2.53119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-3483.959 E(kin)=7504.711 temperature=427.452 | | Etotal =-10988.670 grad(E)=32.869 E(BOND)=2510.913 E(ANGL)=2199.247 | | E(DIHE)=2898.998 E(IMPR)=390.581 E(VDW )=459.337 E(ELEC)=-19543.748 | | E(HARM)=0.000 E(CDIH)=24.057 E(NCS )=0.000 E(NOE )=71.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4030.945 E(kin)=7499.328 temperature=427.146 | | Etotal =-11530.273 grad(E)=32.575 E(BOND)=2378.914 E(ANGL)=2082.665 | | E(DIHE)=2882.116 E(IMPR)=318.753 E(VDW )=516.471 E(ELEC)=-19792.760 | | E(HARM)=0.000 E(CDIH)=18.851 E(NCS )=0.000 E(NOE )=64.718 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3823.350 E(kin)=7529.797 temperature=428.881 | | Etotal =-11353.147 grad(E)=32.740 E(BOND)=2432.703 E(ANGL)=2096.336 | | E(DIHE)=2892.166 E(IMPR)=337.308 E(VDW )=405.010 E(ELEC)=-19598.830 | | E(HARM)=0.000 E(CDIH)=17.801 E(NCS )=0.000 E(NOE )=64.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.367 E(kin)=56.428 temperature=3.214 | | Etotal =152.778 grad(E)=0.358 E(BOND)=49.455 E(ANGL)=41.099 | | E(DIHE)=12.939 E(IMPR)=18.638 E(VDW )=51.857 E(ELEC)=112.163 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3963.894 E(kin)=7457.905 temperature=424.787 | | Etotal =-11421.800 grad(E)=32.878 E(BOND)=2426.409 E(ANGL)=2046.879 | | E(DIHE)=2867.582 E(IMPR)=286.755 E(VDW )=475.427 E(ELEC)=-19610.672 | | E(HARM)=0.000 E(CDIH)=16.790 E(NCS )=0.000 E(NOE )=69.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4030.624 E(kin)=7453.696 temperature=424.547 | | Etotal =-11484.320 grad(E)=32.529 E(BOND)=2415.490 E(ANGL)=2070.048 | | E(DIHE)=2886.348 E(IMPR)=304.182 E(VDW )=479.413 E(ELEC)=-19728.325 | | E(HARM)=0.000 E(CDIH)=19.693 E(NCS )=0.000 E(NOE )=68.832 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.809 E(kin)=45.114 temperature=2.570 | | Etotal =64.576 grad(E)=0.203 E(BOND)=37.328 E(ANGL)=25.500 | | E(DIHE)=8.484 E(IMPR)=9.670 E(VDW )=15.271 E(ELEC)=73.895 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3926.987 E(kin)=7491.747 temperature=426.714 | | Etotal =-11418.733 grad(E)=32.635 E(BOND)=2424.096 E(ANGL)=2083.192 | | E(DIHE)=2889.257 E(IMPR)=320.745 E(VDW )=442.212 E(ELEC)=-19663.578 | | E(HARM)=0.000 E(CDIH)=18.747 E(NCS )=0.000 E(NOE )=66.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.292 E(kin)=63.699 temperature=3.628 | | Etotal =134.377 grad(E)=0.309 E(BOND)=44.650 E(ANGL)=36.640 | | E(DIHE)=11.321 E(IMPR)=22.244 E(VDW )=53.340 E(ELEC)=114.947 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4194.867 E(kin)=7549.407 temperature=429.998 | | Etotal =-11744.275 grad(E)=32.268 E(BOND)=2393.831 E(ANGL)=1962.906 | | E(DIHE)=2867.590 E(IMPR)=295.321 E(VDW )=498.955 E(ELEC)=-19836.716 | | E(HARM)=0.000 E(CDIH)=10.389 E(NCS )=0.000 E(NOE )=63.450 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4028.987 E(kin)=7491.379 temperature=426.693 | | Etotal =-11520.366 grad(E)=32.552 E(BOND)=2416.232 E(ANGL)=2044.165 | | E(DIHE)=2877.065 E(IMPR)=291.570 E(VDW )=534.607 E(ELEC)=-19771.379 | | E(HARM)=0.000 E(CDIH)=15.679 E(NCS )=0.000 E(NOE )=71.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.591 E(kin)=49.532 temperature=2.821 | | Etotal =98.682 grad(E)=0.162 E(BOND)=40.867 E(ANGL)=26.030 | | E(DIHE)=12.227 E(IMPR)=11.099 E(VDW )=39.658 E(ELEC)=70.565 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3960.987 E(kin)=7491.624 temperature=426.707 | | Etotal =-11452.611 grad(E)=32.607 E(BOND)=2421.475 E(ANGL)=2070.183 | | E(DIHE)=2885.193 E(IMPR)=311.020 E(VDW )=473.010 E(ELEC)=-19699.511 | | E(HARM)=0.000 E(CDIH)=17.724 E(NCS )=0.000 E(NOE )=68.295 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.447 E(kin)=59.354 temperature=3.381 | | Etotal =132.588 grad(E)=0.272 E(BOND)=43.584 E(ANGL)=38.201 | | E(DIHE)=12.973 E(IMPR)=23.666 E(VDW )=65.712 E(ELEC)=114.240 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4213.516 E(kin)=7461.312 temperature=424.981 | | Etotal =-11674.829 grad(E)=32.416 E(BOND)=2354.940 E(ANGL)=2040.441 | | E(DIHE)=2902.886 E(IMPR)=312.877 E(VDW )=528.853 E(ELEC)=-19899.998 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=68.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4247.216 E(kin)=7462.266 temperature=425.035 | | Etotal =-11709.481 grad(E)=32.340 E(BOND)=2393.815 E(ANGL)=2034.340 | | E(DIHE)=2893.633 E(IMPR)=294.808 E(VDW )=438.429 E(ELEC)=-19839.523 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=62.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.998 E(kin)=43.751 temperature=2.492 | | Etotal =44.468 grad(E)=0.196 E(BOND)=38.059 E(ANGL)=33.598 | | E(DIHE)=9.660 E(IMPR)=13.550 E(VDW )=48.760 E(ELEC)=53.966 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=6.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4032.544 E(kin)=7484.284 temperature=426.289 | | Etotal =-11516.829 grad(E)=32.541 E(BOND)=2414.560 E(ANGL)=2061.222 | | E(DIHE)=2887.303 E(IMPR)=306.967 E(VDW )=464.365 E(ELEC)=-19734.514 | | E(HARM)=0.000 E(CDIH)=16.299 E(NCS )=0.000 E(NOE )=66.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.205 E(kin)=57.291 temperature=3.263 | | Etotal =161.402 grad(E)=0.280 E(BOND)=43.934 E(ANGL)=40.219 | | E(DIHE)=12.764 E(IMPR)=22.699 E(VDW )=63.696 E(ELEC)=119.129 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=6.484 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.03541 -0.06557 -0.00071 ang. mom. [amu A/ps] :-282804.96366 -92220.39002 70482.80412 kin. ener. [Kcal/mol] : 1.95472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-4563.548 E(kin)=6974.304 temperature=397.242 | | Etotal =-11537.852 grad(E)=32.163 E(BOND)=2312.955 E(ANGL)=2094.252 | | E(DIHE)=2902.886 E(IMPR)=438.028 E(VDW )=528.853 E(ELEC)=-19899.998 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=68.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 683945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4960.218 E(kin)=6985.499 temperature=397.879 | | Etotal =-11945.717 grad(E)=31.659 E(BOND)=2309.425 E(ANGL)=1954.181 | | E(DIHE)=2875.288 E(IMPR)=298.103 E(VDW )=543.887 E(ELEC)=-20002.909 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=63.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4808.504 E(kin)=7072.053 temperature=402.809 | | Etotal =-11880.557 grad(E)=31.470 E(BOND)=2319.086 E(ANGL)=1980.293 | | E(DIHE)=2885.070 E(IMPR)=328.501 E(VDW )=507.449 E(ELEC)=-19978.962 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=66.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.591 E(kin)=54.022 temperature=3.077 | | Etotal =120.193 grad(E)=0.341 E(BOND)=35.212 E(ANGL)=67.089 | | E(DIHE)=7.112 E(IMPR)=32.558 E(VDW )=15.430 E(ELEC)=27.558 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=4.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5032.448 E(kin)=7001.418 temperature=398.786 | | Etotal =-12033.866 grad(E)=31.481 E(BOND)=2314.699 E(ANGL)=1906.147 | | E(DIHE)=2867.782 E(IMPR)=320.377 E(VDW )=515.381 E(ELEC)=-20038.005 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=67.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5010.297 E(kin)=7031.168 temperature=400.480 | | Etotal =-12041.464 grad(E)=31.278 E(BOND)=2293.985 E(ANGL)=1932.740 | | E(DIHE)=2886.390 E(IMPR)=315.056 E(VDW )=529.070 E(ELEC)=-20082.233 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=70.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.338 E(kin)=43.981 temperature=2.505 | | Etotal =67.056 grad(E)=0.248 E(BOND)=35.016 E(ANGL)=39.708 | | E(DIHE)=9.774 E(IMPR)=17.515 E(VDW )=34.779 E(ELEC)=32.579 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=7.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4909.400 E(kin)=7051.610 temperature=401.645 | | Etotal =-11961.011 grad(E)=31.374 E(BOND)=2306.536 E(ANGL)=1956.517 | | E(DIHE)=2885.730 E(IMPR)=321.778 E(VDW )=518.259 E(ELEC)=-20030.598 | | E(HARM)=0.000 E(CDIH)=12.081 E(NCS )=0.000 E(NOE )=68.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.261 E(kin)=53.332 temperature=3.038 | | Etotal =126.270 grad(E)=0.313 E(BOND)=37.290 E(ANGL)=60.034 | | E(DIHE)=8.573 E(IMPR)=26.992 E(VDW )=28.995 E(ELEC)=59.805 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5200.415 E(kin)=6943.729 temperature=395.500 | | Etotal =-12144.144 grad(E)=31.346 E(BOND)=2307.276 E(ANGL)=1899.007 | | E(DIHE)=2891.445 E(IMPR)=328.001 E(VDW )=645.938 E(ELEC)=-20308.250 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=73.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5116.860 E(kin)=7041.837 temperature=401.088 | | Etotal =-12158.697 grad(E)=31.197 E(BOND)=2289.392 E(ANGL)=1915.228 | | E(DIHE)=2878.933 E(IMPR)=319.785 E(VDW )=594.026 E(ELEC)=-20239.643 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=70.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.877 E(kin)=40.227 temperature=2.291 | | Etotal =73.648 grad(E)=0.195 E(BOND)=37.268 E(ANGL)=33.513 | | E(DIHE)=8.600 E(IMPR)=10.749 E(VDW )=40.159 E(ELEC)=106.645 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=5.455 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4978.553 E(kin)=7048.353 temperature=401.459 | | Etotal =-12026.906 grad(E)=31.315 E(BOND)=2300.821 E(ANGL)=1942.754 | | E(DIHE)=2883.464 E(IMPR)=321.114 E(VDW )=543.515 E(ELEC)=-20100.280 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=69.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.676 E(kin)=49.566 temperature=2.823 | | Etotal =145.334 grad(E)=0.292 E(BOND)=38.148 E(ANGL)=56.178 | | E(DIHE)=9.160 E(IMPR)=22.916 E(VDW )=48.721 E(ELEC)=126.042 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=6.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5232.587 E(kin)=7012.376 temperature=399.410 | | Etotal =-12244.962 grad(E)=31.177 E(BOND)=2306.192 E(ANGL)=1907.833 | | E(DIHE)=2869.930 E(IMPR)=320.160 E(VDW )=528.378 E(ELEC)=-20254.015 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=62.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5197.859 E(kin)=7028.798 temperature=400.345 | | Etotal =-12226.657 grad(E)=31.065 E(BOND)=2274.855 E(ANGL)=1925.074 | | E(DIHE)=2875.745 E(IMPR)=315.391 E(VDW )=611.408 E(ELEC)=-20311.146 | | E(HARM)=0.000 E(CDIH)=14.089 E(NCS )=0.000 E(NOE )=67.927 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.426 E(kin)=28.995 temperature=1.651 | | Etotal =35.184 grad(E)=0.118 E(BOND)=34.477 E(ANGL)=27.330 | | E(DIHE)=9.906 E(IMPR)=10.724 E(VDW )=30.283 E(ELEC)=41.767 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=14.503 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5033.380 E(kin)=7043.464 temperature=401.181 | | Etotal =-12076.844 grad(E)=31.253 E(BOND)=2294.330 E(ANGL)=1938.334 | | E(DIHE)=2881.535 E(IMPR)=319.683 E(VDW )=560.488 E(ELEC)=-20152.996 | | E(HARM)=0.000 E(CDIH)=12.916 E(NCS )=0.000 E(NOE )=68.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.929 E(kin)=46.092 temperature=2.625 | | Etotal =153.728 grad(E)=0.281 E(BOND)=38.924 E(ANGL)=51.111 | | E(DIHE)=9.932 E(IMPR)=20.706 E(VDW )=53.608 E(ELEC)=143.834 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=9.010 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.03617 0.00021 0.01943 ang. mom. [amu A/ps] :-307820.53440-294862.02551 263807.83655 kin. ener. [Kcal/mol] : 0.59330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-5499.754 E(kin)=6602.093 temperature=376.041 | | Etotal =-12101.847 grad(E)=31.012 E(BOND)=2267.139 E(ANGL)=1961.936 | | E(DIHE)=2869.930 E(IMPR)=448.224 E(VDW )=528.378 E(ELEC)=-20254.015 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=62.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5958.833 E(kin)=6648.447 temperature=378.681 | | Etotal =-12607.280 grad(E)=30.470 E(BOND)=2226.897 E(ANGL)=1793.783 | | E(DIHE)=2867.703 E(IMPR)=324.453 E(VDW )=568.866 E(ELEC)=-20486.040 | | E(HARM)=0.000 E(CDIH)=17.911 E(NCS )=0.000 E(NOE )=79.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5763.195 E(kin)=6642.001 temperature=378.314 | | Etotal =-12405.197 grad(E)=30.571 E(BOND)=2268.698 E(ANGL)=1840.661 | | E(DIHE)=2871.789 E(IMPR)=347.044 E(VDW )=549.508 E(ELEC)=-20363.471 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=66.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.439 E(kin)=47.066 temperature=2.681 | | Etotal =139.533 grad(E)=0.266 E(BOND)=58.079 E(ANGL)=49.489 | | E(DIHE)=8.432 E(IMPR)=29.143 E(VDW )=23.592 E(ELEC)=97.074 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=5.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6108.805 E(kin)=6608.972 temperature=376.433 | | Etotal =-12717.777 grad(E)=30.161 E(BOND)=2152.658 E(ANGL)=1808.690 | | E(DIHE)=2885.971 E(IMPR)=323.156 E(VDW )=533.988 E(ELEC)=-20500.907 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=63.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6078.443 E(kin)=6600.596 temperature=375.956 | | Etotal =-12679.039 grad(E)=30.228 E(BOND)=2232.393 E(ANGL)=1780.613 | | E(DIHE)=2871.753 E(IMPR)=313.801 E(VDW )=582.038 E(ELEC)=-20546.590 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=73.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.566 E(kin)=38.372 temperature=2.186 | | Etotal =48.763 grad(E)=0.196 E(BOND)=50.316 E(ANGL)=28.032 | | E(DIHE)=8.692 E(IMPR)=16.927 E(VDW )=22.740 E(ELEC)=49.414 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=6.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5920.819 E(kin)=6621.299 temperature=377.135 | | Etotal =-12542.118 grad(E)=30.399 E(BOND)=2250.545 E(ANGL)=1810.637 | | E(DIHE)=2871.771 E(IMPR)=330.422 E(VDW )=565.773 E(ELEC)=-20455.031 | | E(HARM)=0.000 E(CDIH)=13.771 E(NCS )=0.000 E(NOE )=69.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.188 E(kin)=47.670 temperature=2.715 | | Etotal =172.253 grad(E)=0.290 E(BOND)=57.288 E(ANGL)=50.189 | | E(DIHE)=8.563 E(IMPR)=29.055 E(VDW )=28.309 E(ELEC)=119.648 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6191.147 E(kin)=6620.217 temperature=377.074 | | Etotal =-12811.363 grad(E)=30.065 E(BOND)=2177.334 E(ANGL)=1741.095 | | E(DIHE)=2885.974 E(IMPR)=314.118 E(VDW )=618.843 E(ELEC)=-20617.874 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=57.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6108.000 E(kin)=6594.275 temperature=375.596 | | Etotal =-12702.274 grad(E)=30.207 E(BOND)=2242.725 E(ANGL)=1787.307 | | E(DIHE)=2881.068 E(IMPR)=319.179 E(VDW )=598.552 E(ELEC)=-20611.893 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=65.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.058 E(kin)=38.033 temperature=2.166 | | Etotal =58.104 grad(E)=0.188 E(BOND)=41.634 E(ANGL)=35.243 | | E(DIHE)=4.017 E(IMPR)=9.834 E(VDW )=27.318 E(ELEC)=57.805 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5983.213 E(kin)=6612.291 temperature=376.622 | | Etotal =-12595.503 grad(E)=30.335 E(BOND)=2247.939 E(ANGL)=1802.860 | | E(DIHE)=2874.870 E(IMPR)=326.675 E(VDW )=576.699 E(ELEC)=-20507.318 | | E(HARM)=0.000 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=68.499 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.391 E(kin)=46.469 temperature=2.647 | | Etotal =163.114 grad(E)=0.276 E(BOND)=52.720 E(ANGL)=47.056 | | E(DIHE)=8.571 E(IMPR)=24.962 E(VDW )=31.966 E(ELEC)=126.986 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6307.509 E(kin)=6563.449 temperature=373.840 | | Etotal =-12870.958 grad(E)=30.147 E(BOND)=2167.510 E(ANGL)=1809.508 | | E(DIHE)=2858.329 E(IMPR)=312.353 E(VDW )=698.876 E(ELEC)=-20790.134 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=62.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6229.029 E(kin)=6596.562 temperature=375.726 | | Etotal =-12825.592 grad(E)=30.105 E(BOND)=2231.898 E(ANGL)=1772.804 | | E(DIHE)=2863.817 E(IMPR)=307.872 E(VDW )=637.122 E(ELEC)=-20717.295 | | E(HARM)=0.000 E(CDIH)=14.731 E(NCS )=0.000 E(NOE )=63.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.296 E(kin)=40.934 temperature=2.332 | | Etotal =74.573 grad(E)=0.155 E(BOND)=42.786 E(ANGL)=22.160 | | E(DIHE)=9.311 E(IMPR)=9.857 E(VDW )=33.171 E(ELEC)=73.331 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=4.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6044.667 E(kin)=6608.359 temperature=376.398 | | Etotal =-12653.025 grad(E)=30.278 E(BOND)=2243.929 E(ANGL)=1795.346 | | E(DIHE)=2872.107 E(IMPR)=321.974 E(VDW )=591.805 E(ELEC)=-20559.812 | | E(HARM)=0.000 E(CDIH)=14.388 E(NCS )=0.000 E(NOE )=67.239 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.507 E(kin)=45.660 temperature=2.601 | | Etotal =176.837 grad(E)=0.270 E(BOND)=50.896 E(ANGL)=44.191 | | E(DIHE)=9.984 E(IMPR)=23.620 E(VDW )=41.545 E(ELEC)=147.328 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=6.901 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.02758 0.03708 0.06296 ang. mom. [amu A/ps] : 44807.41679 122189.90861 39761.97387 kin. ener. [Kcal/mol] : 2.14679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-6593.378 E(kin)=6133.782 temperature=349.367 | | Etotal =-12727.160 grad(E)=30.086 E(BOND)=2131.335 E(ANGL)=1864.539 | | E(DIHE)=2858.329 E(IMPR)=437.295 E(VDW )=698.876 E(ELEC)=-20790.134 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=62.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7059.890 E(kin)=6178.171 temperature=351.896 | | Etotal =-13238.061 grad(E)=29.211 E(BOND)=2046.682 E(ANGL)=1653.308 | | E(DIHE)=2880.944 E(IMPR)=311.799 E(VDW )=699.973 E(ELEC)=-20907.070 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=66.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6880.102 E(kin)=6202.428 temperature=353.277 | | Etotal =-13082.531 grad(E)=29.412 E(BOND)=2133.646 E(ANGL)=1726.253 | | E(DIHE)=2879.136 E(IMPR)=338.107 E(VDW )=636.486 E(ELEC)=-20876.518 | | E(HARM)=0.000 E(CDIH)=13.330 E(NCS )=0.000 E(NOE )=67.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.654 E(kin)=41.331 temperature=2.354 | | Etotal =141.758 grad(E)=0.219 E(BOND)=41.525 E(ANGL)=54.872 | | E(DIHE)=8.472 E(IMPR)=29.436 E(VDW )=23.207 E(ELEC)=60.405 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=7.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7232.519 E(kin)=6181.180 temperature=352.067 | | Etotal =-13413.699 grad(E)=28.897 E(BOND)=2075.491 E(ANGL)=1646.711 | | E(DIHE)=2900.556 E(IMPR)=306.785 E(VDW )=760.365 E(ELEC)=-21180.128 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=64.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7192.864 E(kin)=6166.357 temperature=351.223 | | Etotal =-13359.221 grad(E)=29.079 E(BOND)=2112.643 E(ANGL)=1675.793 | | E(DIHE)=2875.684 E(IMPR)=297.825 E(VDW )=716.837 E(ELEC)=-21109.774 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=59.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.264 E(kin)=39.009 temperature=2.222 | | Etotal =50.717 grad(E)=0.203 E(BOND)=44.648 E(ANGL)=32.023 | | E(DIHE)=11.939 E(IMPR)=9.046 E(VDW )=39.480 E(ELEC)=78.540 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7036.483 E(kin)=6184.393 temperature=352.250 | | Etotal =-13220.876 grad(E)=29.245 E(BOND)=2123.145 E(ANGL)=1701.023 | | E(DIHE)=2877.410 E(IMPR)=317.966 E(VDW )=676.662 E(ELEC)=-20993.146 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=63.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.933 E(kin)=44.048 temperature=2.509 | | Etotal =174.565 grad(E)=0.269 E(BOND)=44.375 E(ANGL)=51.524 | | E(DIHE)=10.494 E(IMPR)=29.662 E(VDW )=51.601 E(ELEC)=136.055 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=7.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7304.282 E(kin)=6154.218 temperature=350.531 | | Etotal =-13458.501 grad(E)=28.683 E(BOND)=2037.973 E(ANGL)=1678.080 | | E(DIHE)=2888.321 E(IMPR)=328.161 E(VDW )=764.076 E(ELEC)=-21240.876 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=71.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7305.357 E(kin)=6152.113 temperature=350.411 | | Etotal =-13457.470 grad(E)=28.931 E(BOND)=2103.368 E(ANGL)=1664.001 | | E(DIHE)=2881.714 E(IMPR)=302.163 E(VDW )=767.676 E(ELEC)=-21256.341 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=68.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.250 E(kin)=38.283 temperature=2.181 | | Etotal =46.474 grad(E)=0.280 E(BOND)=43.644 E(ANGL)=22.696 | | E(DIHE)=9.409 E(IMPR)=16.244 E(VDW )=16.589 E(ELEC)=43.270 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=5.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7126.108 E(kin)=6173.633 temperature=351.637 | | Etotal =-13299.740 grad(E)=29.140 E(BOND)=2116.552 E(ANGL)=1688.682 | | E(DIHE)=2878.844 E(IMPR)=312.699 E(VDW )=707.000 E(ELEC)=-21080.878 | | E(HARM)=0.000 E(CDIH)=12.182 E(NCS )=0.000 E(NOE )=65.178 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.811 E(kin)=44.873 temperature=2.556 | | Etotal =182.961 grad(E)=0.310 E(BOND)=45.107 E(ANGL)=47.393 | | E(DIHE)=10.346 E(IMPR)=27.019 E(VDW )=60.891 E(ELEC)=168.399 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=7.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7298.075 E(kin)=6192.532 temperature=352.713 | | Etotal =-13490.607 grad(E)=28.779 E(BOND)=2087.731 E(ANGL)=1657.908 | | E(DIHE)=2858.572 E(IMPR)=304.142 E(VDW )=780.704 E(ELEC)=-21265.044 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=69.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7303.714 E(kin)=6146.051 temperature=350.066 | | Etotal =-13449.765 grad(E)=28.917 E(BOND)=2102.750 E(ANGL)=1663.825 | | E(DIHE)=2866.910 E(IMPR)=300.852 E(VDW )=781.909 E(ELEC)=-21244.901 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=65.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.658 E(kin)=35.350 temperature=2.013 | | Etotal =35.940 grad(E)=0.163 E(BOND)=44.801 E(ANGL)=25.144 | | E(DIHE)=9.956 E(IMPR)=9.283 E(VDW )=10.351 E(ELEC)=27.373 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7170.509 E(kin)=6166.737 temperature=351.244 | | Etotal =-13337.247 grad(E)=29.085 E(BOND)=2113.102 E(ANGL)=1682.468 | | E(DIHE)=2875.861 E(IMPR)=309.737 E(VDW )=725.727 E(ELEC)=-21121.884 | | E(HARM)=0.000 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=65.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.300 E(kin)=44.331 temperature=2.525 | | Etotal =172.189 grad(E)=0.297 E(BOND)=45.425 E(ANGL)=44.255 | | E(DIHE)=11.479 E(IMPR)=24.400 E(VDW )=62.126 E(ELEC)=162.790 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.00945 -0.00402 0.01413 ang. mom. [amu A/ps] : 142182.10113 146609.88997 20624.26848 kin. ener. [Kcal/mol] : 0.10740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-7676.410 E(kin)=5674.515 temperature=323.208 | | Etotal =-13350.926 grad(E)=28.844 E(BOND)=2054.603 E(ANGL)=1709.061 | | E(DIHE)=2858.572 E(IMPR)=425.799 E(VDW )=780.704 E(ELEC)=-21265.044 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=69.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8235.383 E(kin)=5733.481 temperature=326.567 | | Etotal =-13968.864 grad(E)=27.545 E(BOND)=1968.735 E(ANGL)=1519.922 | | E(DIHE)=2876.941 E(IMPR)=313.478 E(VDW )=842.375 E(ELEC)=-21574.195 | | E(HARM)=0.000 E(CDIH)=14.742 E(NCS )=0.000 E(NOE )=69.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8022.627 E(kin)=5774.442 temperature=328.900 | | Etotal =-13797.069 grad(E)=28.049 E(BOND)=1997.182 E(ANGL)=1578.055 | | E(DIHE)=2862.323 E(IMPR)=319.675 E(VDW )=766.076 E(ELEC)=-21399.281 | | E(HARM)=0.000 E(CDIH)=11.558 E(NCS )=0.000 E(NOE )=67.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.687 E(kin)=52.316 temperature=2.980 | | Etotal =171.617 grad(E)=0.292 E(BOND)=47.469 E(ANGL)=43.240 | | E(DIHE)=11.493 E(IMPR)=24.271 E(VDW )=53.170 E(ELEC)=119.702 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8289.198 E(kin)=5759.834 temperature=328.068 | | Etotal =-14049.031 grad(E)=27.599 E(BOND)=1973.027 E(ANGL)=1544.288 | | E(DIHE)=2885.405 E(IMPR)=297.083 E(VDW )=778.862 E(ELEC)=-21592.875 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=59.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8229.790 E(kin)=5714.030 temperature=325.459 | | Etotal =-13943.820 grad(E)=27.773 E(BOND)=1969.621 E(ANGL)=1566.263 | | E(DIHE)=2876.246 E(IMPR)=304.264 E(VDW )=784.954 E(ELEC)=-21523.285 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=65.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.803 E(kin)=45.034 temperature=2.565 | | Etotal =55.055 grad(E)=0.171 E(BOND)=39.389 E(ANGL)=25.359 | | E(DIHE)=6.998 E(IMPR)=9.954 E(VDW )=22.279 E(ELEC)=60.553 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=3.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8126.209 E(kin)=5744.236 temperature=327.180 | | Etotal =-13870.445 grad(E)=27.911 E(BOND)=1983.401 E(ANGL)=1572.159 | | E(DIHE)=2869.285 E(IMPR)=311.969 E(VDW )=775.515 E(ELEC)=-21461.283 | | E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=66.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.565 E(kin)=57.401 temperature=3.269 | | Etotal =147.057 grad(E)=0.276 E(BOND)=45.742 E(ANGL)=35.933 | | E(DIHE)=11.789 E(IMPR)=20.087 E(VDW )=41.843 E(ELEC)=113.322 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=4.104 | | 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 705113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8311.842 E(kin)=5696.961 temperature=324.487 | | Etotal =-14008.803 grad(E)=27.512 E(BOND)=1929.805 E(ANGL)=1589.282 | | E(DIHE)=2872.636 E(IMPR)=317.647 E(VDW )=787.001 E(ELEC)=-21579.639 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=62.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8325.173 E(kin)=5706.553 temperature=325.033 | | Etotal =-14031.725 grad(E)=27.638 E(BOND)=1959.224 E(ANGL)=1568.401 | | E(DIHE)=2875.508 E(IMPR)=292.992 E(VDW )=778.340 E(ELEC)=-21584.357 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=67.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.379 E(kin)=34.506 temperature=1.965 | | Etotal =32.149 grad(E)=0.160 E(BOND)=40.526 E(ANGL)=27.700 | | E(DIHE)=6.487 E(IMPR)=9.180 E(VDW )=16.053 E(ELEC)=41.724 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8192.530 E(kin)=5731.675 temperature=326.464 | | Etotal =-13924.205 grad(E)=27.820 E(BOND)=1975.342 E(ANGL)=1570.906 | | E(DIHE)=2871.359 E(IMPR)=305.644 E(VDW )=776.457 E(ELEC)=-21502.308 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=66.703 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.028 E(kin)=53.936 temperature=3.072 | | Etotal =143.325 grad(E)=0.276 E(BOND)=45.522 E(ANGL)=33.461 | | E(DIHE)=10.737 E(IMPR)=19.419 E(VDW )=35.424 E(ELEC)=111.837 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=5.821 | | 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 708240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8397.987 E(kin)=5693.186 temperature=324.272 | | Etotal =-14091.172 grad(E)=27.458 E(BOND)=1940.785 E(ANGL)=1565.455 | | E(DIHE)=2860.895 E(IMPR)=294.414 E(VDW )=788.409 E(ELEC)=-21612.775 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=62.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8378.290 E(kin)=5717.290 temperature=325.645 | | Etotal =-14095.580 grad(E)=27.552 E(BOND)=1946.322 E(ANGL)=1543.194 | | E(DIHE)=2863.747 E(IMPR)=308.886 E(VDW )=816.583 E(ELEC)=-21650.406 | | E(HARM)=0.000 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=63.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.597 E(kin)=35.318 temperature=2.012 | | Etotal =40.249 grad(E)=0.162 E(BOND)=42.409 E(ANGL)=26.631 | | E(DIHE)=10.323 E(IMPR)=8.806 E(VDW )=15.223 E(ELEC)=36.294 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=6.541 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8238.970 E(kin)=5728.079 temperature=326.259 | | Etotal =-13967.049 grad(E)=27.753 E(BOND)=1968.087 E(ANGL)=1563.978 | | E(DIHE)=2869.456 E(IMPR)=306.454 E(VDW )=786.488 E(ELEC)=-21539.332 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=65.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.781 E(kin)=50.323 temperature=2.866 | | Etotal =146.008 grad(E)=0.278 E(BOND)=46.494 E(ANGL)=34.074 | | E(DIHE)=11.134 E(IMPR)=17.441 E(VDW )=36.069 E(ELEC)=117.569 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=6.214 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.00838 -0.01361 -0.01258 ang. mom. [amu A/ps] :-123545.54582-296189.84187 187482.04377 kin. ener. [Kcal/mol] : 0.14560 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-8734.903 E(kin)=5225.587 temperature=297.638 | | Etotal =-13960.490 grad(E)=27.592 E(BOND)=1909.016 E(ANGL)=1613.048 | | E(DIHE)=2860.895 E(IMPR)=409.272 E(VDW )=788.409 E(ELEC)=-21612.775 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=62.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9208.855 E(kin)=5271.793 temperature=300.270 | | Etotal =-14480.648 grad(E)=27.083 E(BOND)=1897.360 E(ANGL)=1461.877 | | E(DIHE)=2876.798 E(IMPR)=293.251 E(VDW )=885.860 E(ELEC)=-21973.337 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=70.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9015.834 E(kin)=5326.211 temperature=303.370 | | Etotal =-14342.045 grad(E)=27.184 E(BOND)=1911.520 E(ANGL)=1510.026 | | E(DIHE)=2866.473 E(IMPR)=308.736 E(VDW )=828.918 E(ELEC)=-21839.305 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=62.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.518 E(kin)=39.743 temperature=2.264 | | Etotal =135.310 grad(E)=0.204 E(BOND)=30.821 E(ANGL)=33.516 | | E(DIHE)=8.639 E(IMPR)=21.317 E(VDW )=25.058 E(ELEC)=107.137 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=6.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9299.735 E(kin)=5249.986 temperature=299.028 | | Etotal =-14549.721 grad(E)=26.729 E(BOND)=1902.996 E(ANGL)=1490.171 | | E(DIHE)=2869.304 E(IMPR)=289.739 E(VDW )=1003.319 E(ELEC)=-22176.878 | | E(HARM)=0.000 E(CDIH)=15.300 E(NCS )=0.000 E(NOE )=56.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9294.581 E(kin)=5277.253 temperature=300.581 | | Etotal =-14571.834 grad(E)=26.812 E(BOND)=1878.165 E(ANGL)=1459.595 | | E(DIHE)=2869.443 E(IMPR)=293.347 E(VDW )=869.298 E(ELEC)=-22024.431 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=70.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.455 E(kin)=28.986 temperature=1.651 | | Etotal =38.946 grad(E)=0.201 E(BOND)=29.761 E(ANGL)=24.611 | | E(DIHE)=4.050 E(IMPR)=12.183 E(VDW )=57.699 E(ELEC)=66.755 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9155.208 E(kin)=5301.732 temperature=301.975 | | Etotal =-14456.939 grad(E)=26.998 E(BOND)=1894.843 E(ANGL)=1484.810 | | E(DIHE)=2867.958 E(IMPR)=301.042 E(VDW )=849.108 E(ELEC)=-21931.868 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=66.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.961 E(kin)=42.533 temperature=2.423 | | Etotal =152.031 grad(E)=0.275 E(BOND)=34.583 E(ANGL)=38.734 | | E(DIHE)=6.908 E(IMPR)=18.990 E(VDW )=48.849 E(ELEC)=128.589 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=7.906 | | 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 711523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9304.395 E(kin)=5318.221 temperature=302.915 | | Etotal =-14622.616 grad(E)=26.693 E(BOND)=1905.514 E(ANGL)=1421.649 | | E(DIHE)=2874.284 E(IMPR)=282.273 E(VDW )=832.225 E(ELEC)=-22012.994 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=63.348 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9305.682 E(kin)=5269.358 temperature=300.131 | | Etotal =-14575.040 grad(E)=26.799 E(BOND)=1879.804 E(ANGL)=1446.527 | | E(DIHE)=2876.096 E(IMPR)=287.311 E(VDW )=907.981 E(ELEC)=-22047.317 | | E(HARM)=0.000 E(CDIH)=12.046 E(NCS )=0.000 E(NOE )=62.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.479 E(kin)=29.581 temperature=1.685 | | Etotal =29.719 grad(E)=0.137 E(BOND)=24.798 E(ANGL)=25.598 | | E(DIHE)=5.798 E(IMPR)=11.654 E(VDW )=46.913 E(ELEC)=65.147 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9205.366 E(kin)=5290.941 temperature=301.361 | | Etotal =-14496.306 grad(E)=26.931 E(BOND)=1889.830 E(ANGL)=1472.049 | | E(DIHE)=2870.670 E(IMPR)=296.465 E(VDW )=868.733 E(ELEC)=-21970.351 | | E(HARM)=0.000 E(CDIH)=11.263 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)=162.588 E(kin)=41.601 temperature=2.369 | | Etotal =137.124 grad(E)=0.256 E(BOND)=32.443 E(ANGL)=39.298 | | E(DIHE)=7.599 E(IMPR)=18.099 E(VDW )=55.630 E(ELEC)=124.097 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=7.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9446.089 E(kin)=5322.363 temperature=303.151 | | Etotal =-14768.452 grad(E)=26.360 E(BOND)=1926.856 E(ANGL)=1407.359 | | E(DIHE)=2872.117 E(IMPR)=293.816 E(VDW )=834.849 E(ELEC)=-22181.153 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=65.511 | | 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)=-9386.570 E(kin)=5284.429 temperature=300.990 | | Etotal =-14670.999 grad(E)=26.690 E(BOND)=1872.427 E(ANGL)=1446.706 | | E(DIHE)=2874.921 E(IMPR)=286.760 E(VDW )=832.424 E(ELEC)=-22063.240 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=65.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.173 E(kin)=30.533 temperature=1.739 | | Etotal =41.085 grad(E)=0.170 E(BOND)=33.193 E(ANGL)=26.338 | | E(DIHE)=6.281 E(IMPR)=11.796 E(VDW )=23.912 E(ELEC)=48.711 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=4.964 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9250.667 E(kin)=5289.313 temperature=301.268 | | Etotal =-14539.980 grad(E)=26.871 E(BOND)=1885.479 E(ANGL)=1465.714 | | E(DIHE)=2871.733 E(IMPR)=294.039 E(VDW )=859.655 E(ELEC)=-21993.573 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=65.218 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.043 E(kin)=39.230 temperature=2.234 | | Etotal =142.289 grad(E)=0.259 E(BOND)=33.491 E(ANGL)=38.106 | | E(DIHE)=7.520 E(IMPR)=17.267 E(VDW )=52.068 E(ELEC)=117.307 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=7.192 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.00880 0.00467 0.01401 ang. mom. [amu A/ps] : 118719.10219 53413.97012 14505.10193 kin. ener. [Kcal/mol] : 0.10403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-9894.511 E(kin)=4767.024 temperature=271.520 | | Etotal =-14661.535 grad(E)=26.534 E(BOND)=1895.046 E(ANGL)=1449.111 | | E(DIHE)=2872.117 E(IMPR)=390.792 E(VDW )=834.849 E(ELEC)=-22181.153 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=65.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10288.631 E(kin)=4845.694 temperature=276.000 | | Etotal =-15134.325 grad(E)=25.671 E(BOND)=1793.027 E(ANGL)=1354.894 | | E(DIHE)=2885.605 E(IMPR)=271.161 E(VDW )=869.538 E(ELEC)=-22377.833 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=61.112 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10128.799 E(kin)=4877.335 temperature=277.803 | | Etotal =-15006.134 grad(E)=25.924 E(BOND)=1805.235 E(ANGL)=1361.972 | | E(DIHE)=2870.784 E(IMPR)=292.832 E(VDW )=823.114 E(ELEC)=-22236.246 | | E(HARM)=0.000 E(CDIH)=12.662 E(NCS )=0.000 E(NOE )=63.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.024 E(kin)=37.370 temperature=2.129 | | Etotal =126.802 grad(E)=0.209 E(BOND)=47.582 E(ANGL)=42.539 | | E(DIHE)=5.079 E(IMPR)=20.388 E(VDW )=19.125 E(ELEC)=88.865 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=3.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10452.530 E(kin)=4833.281 temperature=275.293 | | Etotal =-15285.811 grad(E)=25.474 E(BOND)=1759.045 E(ANGL)=1348.043 | | E(DIHE)=2881.731 E(IMPR)=271.178 E(VDW )=1055.208 E(ELEC)=-22677.661 | | E(HARM)=0.000 E(CDIH)=15.526 E(NCS )=0.000 E(NOE )=61.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10378.973 E(kin)=4847.962 temperature=276.130 | | Etotal =-15226.936 grad(E)=25.618 E(BOND)=1786.862 E(ANGL)=1337.841 | | E(DIHE)=2877.447 E(IMPR)=274.888 E(VDW )=961.771 E(ELEC)=-22538.420 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=62.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.288 E(kin)=21.785 temperature=1.241 | | Etotal =53.256 grad(E)=0.127 E(BOND)=40.073 E(ANGL)=13.336 | | E(DIHE)=5.683 E(IMPR)=11.248 E(VDW )=55.197 E(ELEC)=111.737 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=2.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10253.886 E(kin)=4862.649 temperature=276.966 | | Etotal =-15116.535 grad(E)=25.771 E(BOND)=1796.049 E(ANGL)=1349.907 | | E(DIHE)=2874.116 E(IMPR)=283.860 E(VDW )=892.443 E(ELEC)=-22387.333 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=62.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.921 E(kin)=33.930 temperature=1.933 | | Etotal =147.125 grad(E)=0.231 E(BOND)=44.937 E(ANGL)=33.754 | | E(DIHE)=6.336 E(IMPR)=18.750 E(VDW )=80.702 E(ELEC)=181.710 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=3.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10518.495 E(kin)=4807.025 temperature=273.798 | | Etotal =-15325.520 grad(E)=25.685 E(BOND)=1744.808 E(ANGL)=1345.860 | | E(DIHE)=2860.245 E(IMPR)=281.035 E(VDW )=1005.209 E(ELEC)=-22624.718 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=54.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10494.815 E(kin)=4836.159 temperature=275.457 | | Etotal =-15330.974 grad(E)=25.490 E(BOND)=1774.849 E(ANGL)=1323.782 | | E(DIHE)=2870.947 E(IMPR)=274.477 E(VDW )=1013.209 E(ELEC)=-22663.989 | | E(HARM)=0.000 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=64.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.952 E(kin)=23.812 temperature=1.356 | | Etotal =29.136 grad(E)=0.151 E(BOND)=35.749 E(ANGL)=24.178 | | E(DIHE)=5.937 E(IMPR)=7.325 E(VDW )=29.162 E(ELEC)=40.663 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=5.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10334.196 E(kin)=4853.819 temperature=276.463 | | Etotal =-15188.014 grad(E)=25.677 E(BOND)=1788.982 E(ANGL)=1341.198 | | E(DIHE)=2873.059 E(IMPR)=280.733 E(VDW )=932.698 E(ELEC)=-22479.551 | | E(HARM)=0.000 E(CDIH)=11.399 E(NCS )=0.000 E(NOE )=63.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.035 E(kin)=33.353 temperature=1.900 | | Etotal =157.899 grad(E)=0.246 E(BOND)=43.268 E(ANGL)=33.258 | | E(DIHE)=6.383 E(IMPR)=16.487 E(VDW )=88.692 E(ELEC)=198.927 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=4.083 | | 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 718583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10477.541 E(kin)=4870.616 temperature=277.420 | | Etotal =-15348.158 grad(E)=25.562 E(BOND)=1727.653 E(ANGL)=1326.648 | | E(DIHE)=2868.142 E(IMPR)=266.583 E(VDW )=960.143 E(ELEC)=-22580.964 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=73.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10524.146 E(kin)=4824.419 temperature=274.789 | | Etotal =-15348.565 grad(E)=25.448 E(BOND)=1762.657 E(ANGL)=1330.088 | | E(DIHE)=2873.217 E(IMPR)=275.011 E(VDW )=927.049 E(ELEC)=-22587.799 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=61.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.301 E(kin)=30.261 temperature=1.724 | | Etotal =38.173 grad(E)=0.138 E(BOND)=34.901 E(ANGL)=18.385 | | E(DIHE)=8.836 E(IMPR)=10.369 E(VDW )=47.655 E(ELEC)=42.691 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10381.683 E(kin)=4846.469 temperature=276.045 | | Etotal =-15228.152 grad(E)=25.620 E(BOND)=1782.401 E(ANGL)=1338.421 | | E(DIHE)=2873.099 E(IMPR)=279.302 E(VDW )=931.286 E(ELEC)=-22506.613 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=63.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.649 E(kin)=35.005 temperature=1.994 | | Etotal =154.585 grad(E)=0.245 E(BOND)=42.878 E(ANGL)=30.614 | | E(DIHE)=7.077 E(IMPR)=15.391 E(VDW )=80.458 E(ELEC)=179.810 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.00937 0.03420 -0.00952 ang. mom. [amu A/ps] : -90416.65220-132613.71378 68599.51864 kin. ener. [Kcal/mol] : 0.47429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-10927.041 E(kin)=4322.200 temperature=246.183 | | Etotal =-15249.241 grad(E)=25.959 E(BOND)=1699.685 E(ANGL)=1368.268 | | E(DIHE)=2868.142 E(IMPR)=351.847 E(VDW )=960.143 E(ELEC)=-22580.964 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=73.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11479.517 E(kin)=4398.678 temperature=250.539 | | Etotal =-15878.195 grad(E)=24.769 E(BOND)=1611.180 E(ANGL)=1255.932 | | E(DIHE)=2871.549 E(IMPR)=244.836 E(VDW )=999.411 E(ELEC)=-22936.349 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=67.758 | | 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)=-11221.192 E(kin)=4458.076 temperature=253.923 | | Etotal =-15679.268 grad(E)=25.026 E(BOND)=1687.565 E(ANGL)=1254.067 | | E(DIHE)=2870.356 E(IMPR)=273.609 E(VDW )=977.734 E(ELEC)=-22813.276 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=60.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.854 E(kin)=40.102 temperature=2.284 | | Etotal =181.021 grad(E)=0.355 E(BOND)=37.557 E(ANGL)=44.166 | | E(DIHE)=4.841 E(IMPR)=19.510 E(VDW )=18.072 E(ELEC)=125.236 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11585.430 E(kin)=4397.330 temperature=250.463 | | Etotal =-15982.760 grad(E)=24.685 E(BOND)=1612.675 E(ANGL)=1273.747 | | E(DIHE)=2873.710 E(IMPR)=261.480 E(VDW )=1164.349 E(ELEC)=-23240.290 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=58.330 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11511.259 E(kin)=4402.273 temperature=250.744 | | Etotal =-15913.532 grad(E)=24.630 E(BOND)=1669.429 E(ANGL)=1233.163 | | E(DIHE)=2870.123 E(IMPR)=255.472 E(VDW )=1121.057 E(ELEC)=-23132.725 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=59.761 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.414 E(kin)=24.187 temperature=1.378 | | Etotal =48.459 grad(E)=0.186 E(BOND)=35.710 E(ANGL)=18.461 | | E(DIHE)=4.962 E(IMPR)=10.823 E(VDW )=56.755 E(ELEC)=104.648 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=4.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11366.225 E(kin)=4430.175 temperature=252.333 | | Etotal =-15796.400 grad(E)=24.828 E(BOND)=1678.497 E(ANGL)=1243.615 | | E(DIHE)=2870.239 E(IMPR)=264.541 E(VDW )=1049.396 E(ELEC)=-22973.001 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=60.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.170 E(kin)=43.302 temperature=2.466 | | Etotal =176.857 grad(E)=0.346 E(BOND)=37.750 E(ANGL)=35.425 | | E(DIHE)=4.903 E(IMPR)=18.197 E(VDW )=83.122 E(ELEC)=197.052 | | E(HARM)=0.000 E(CDIH)=2.731 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 | ------------------------------------------------------------------------------- NBONDS: found 724280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11609.254 E(kin)=4402.472 temperature=250.755 | | Etotal =-16011.726 grad(E)=24.605 E(BOND)=1628.006 E(ANGL)=1220.430 | | E(DIHE)=2862.041 E(IMPR)=257.622 E(VDW )=1041.804 E(ELEC)=-23096.180 | | E(HARM)=0.000 E(CDIH)=12.414 E(NCS )=0.000 E(NOE )=62.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11623.866 E(kin)=4392.416 temperature=250.183 | | Etotal =-16016.282 grad(E)=24.484 E(BOND)=1659.613 E(ANGL)=1224.584 | | E(DIHE)=2866.206 E(IMPR)=258.966 E(VDW )=1137.687 E(ELEC)=-23236.429 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=62.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.091 E(kin)=31.644 temperature=1.802 | | Etotal =32.787 grad(E)=0.208 E(BOND)=36.034 E(ANGL)=27.004 | | E(DIHE)=7.019 E(IMPR)=8.280 E(VDW )=46.491 E(ELEC)=75.187 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=6.295 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11452.105 E(kin)=4417.588 temperature=251.616 | | Etotal =-15869.694 grad(E)=24.713 E(BOND)=1672.202 E(ANGL)=1237.271 | | E(DIHE)=2868.895 E(IMPR)=262.683 E(VDW )=1078.826 E(ELEC)=-23060.810 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=60.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.616 E(kin)=43.597 temperature=2.483 | | Etotal =178.758 grad(E)=0.347 E(BOND)=38.238 E(ANGL)=34.062 | | E(DIHE)=6.005 E(IMPR)=15.828 E(VDW )=84.018 E(ELEC)=207.826 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11650.984 E(kin)=4418.735 temperature=251.682 | | Etotal =-16069.719 grad(E)=24.266 E(BOND)=1648.175 E(ANGL)=1207.126 | | E(DIHE)=2851.652 E(IMPR)=261.918 E(VDW )=1074.939 E(ELEC)=-23203.059 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=75.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11632.802 E(kin)=4394.343 temperature=250.292 | | Etotal =-16027.145 grad(E)=24.444 E(BOND)=1661.010 E(ANGL)=1214.827 | | E(DIHE)=2859.794 E(IMPR)=255.825 E(VDW )=1088.679 E(ELEC)=-23181.368 | | E(HARM)=0.000 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=63.461 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.179 E(kin)=28.679 temperature=1.633 | | Etotal =32.393 grad(E)=0.293 E(BOND)=33.184 E(ANGL)=26.163 | | E(DIHE)=5.417 E(IMPR)=12.868 E(VDW )=20.826 E(ELEC)=48.324 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=5.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11497.280 E(kin)=4411.777 temperature=251.285 | | Etotal =-15909.057 grad(E)=24.646 E(BOND)=1669.404 E(ANGL)=1231.660 | | E(DIHE)=2866.620 E(IMPR)=260.968 E(VDW )=1081.289 E(ELEC)=-23090.950 | | E(HARM)=0.000 E(CDIH)=10.355 E(NCS )=0.000 E(NOE )=61.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.238 E(kin)=41.622 temperature=2.371 | | Etotal =169.931 grad(E)=0.354 E(BOND)=37.355 E(ANGL)=33.701 | | E(DIHE)=7.065 E(IMPR)=15.430 E(VDW )=73.626 E(ELEC)=188.952 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=5.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.01896 0.00599 -0.00400 ang. mom. [amu A/ps] :-111030.18553-241815.64957 140789.33997 kin. ener. [Kcal/mol] : 0.14471 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-11945.675 E(kin)=4026.010 temperature=229.313 | | Etotal =-15971.685 grad(E)=24.817 E(BOND)=1622.177 E(ANGL)=1246.358 | | E(DIHE)=2851.652 E(IMPR)=346.717 E(VDW )=1074.939 E(ELEC)=-23203.059 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=75.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12488.603 E(kin)=3989.663 temperature=227.243 | | Etotal =-16478.266 grad(E)=23.637 E(BOND)=1541.716 E(ANGL)=1139.619 | | E(DIHE)=2858.582 E(IMPR)=245.593 E(VDW )=1101.690 E(ELEC)=-23445.858 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=68.039 | | 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)=-12273.768 E(kin)=4015.539 temperature=228.717 | | Etotal =-16289.306 grad(E)=24.045 E(BOND)=1600.175 E(ANGL)=1171.995 | | E(DIHE)=2857.397 E(IMPR)=257.167 E(VDW )=1066.864 E(ELEC)=-23323.039 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=71.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.818 E(kin)=31.394 temperature=1.788 | | Etotal =134.660 grad(E)=0.261 E(BOND)=33.214 E(ANGL)=43.729 | | E(DIHE)=2.190 E(IMPR)=13.988 E(VDW )=18.811 E(ELEC)=80.916 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12654.792 E(kin)=3979.444 temperature=226.661 | | Etotal =-16634.236 grad(E)=23.475 E(BOND)=1553.227 E(ANGL)=1111.508 | | E(DIHE)=2858.864 E(IMPR)=253.039 E(VDW )=1154.192 E(ELEC)=-23637.993 | | E(HARM)=0.000 E(CDIH)=11.382 E(NCS )=0.000 E(NOE )=61.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12574.173 E(kin)=3970.552 temperature=226.154 | | Etotal =-16544.725 grad(E)=23.656 E(BOND)=1575.843 E(ANGL)=1124.882 | | E(DIHE)=2864.147 E(IMPR)=253.675 E(VDW )=1146.228 E(ELEC)=-23584.823 | | E(HARM)=0.000 E(CDIH)=11.778 E(NCS )=0.000 E(NOE )=63.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.660 E(kin)=19.485 temperature=1.110 | | Etotal =50.217 grad(E)=0.149 E(BOND)=30.954 E(ANGL)=19.929 | | E(DIHE)=6.218 E(IMPR)=7.667 E(VDW )=29.421 E(ELEC)=55.415 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12423.970 E(kin)=3993.045 temperature=227.435 | | Etotal =-16417.016 grad(E)=23.850 E(BOND)=1588.009 E(ANGL)=1148.439 | | E(DIHE)=2860.772 E(IMPR)=255.421 E(VDW )=1106.546 E(ELEC)=-23453.931 | | E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=67.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.593 E(kin)=34.476 temperature=1.964 | | Etotal =163.209 grad(E)=0.288 E(BOND)=34.332 E(ANGL)=41.347 | | E(DIHE)=5.755 E(IMPR)=11.414 E(VDW )=46.738 E(ELEC)=148.128 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12742.523 E(kin)=3953.021 temperature=225.156 | | Etotal =-16695.543 grad(E)=23.463 E(BOND)=1529.742 E(ANGL)=1113.995 | | E(DIHE)=2861.306 E(IMPR)=253.781 E(VDW )=1171.468 E(ELEC)=-23687.075 | | E(HARM)=0.000 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=51.701 | | 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)=-12712.249 E(kin)=3960.592 temperature=225.587 | | Etotal =-16672.840 grad(E)=23.441 E(BOND)=1560.700 E(ANGL)=1114.699 | | E(DIHE)=2867.589 E(IMPR)=241.650 E(VDW )=1190.505 E(ELEC)=-23724.574 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=65.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.921 E(kin)=29.836 temperature=1.699 | | Etotal =45.367 grad(E)=0.241 E(BOND)=37.065 E(ANGL)=23.488 | | E(DIHE)=3.244 E(IMPR)=10.242 E(VDW )=16.383 E(ELEC)=40.773 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12520.063 E(kin)=3982.227 temperature=226.819 | | Etotal =-16502.291 grad(E)=23.714 E(BOND)=1578.906 E(ANGL)=1137.192 | | E(DIHE)=2863.044 E(IMPR)=250.831 E(VDW )=1134.532 E(ELEC)=-23544.145 | | E(HARM)=0.000 E(CDIH)=10.500 E(NCS )=0.000 E(NOE )=66.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.211 E(kin)=36.375 temperature=2.072 | | Etotal =181.626 grad(E)=0.335 E(BOND)=37.542 E(ANGL)=39.707 | | E(DIHE)=5.993 E(IMPR)=12.804 E(VDW )=55.787 E(ELEC)=177.368 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12723.699 E(kin)=3944.229 temperature=224.655 | | Etotal =-16667.928 grad(E)=23.506 E(BOND)=1526.306 E(ANGL)=1126.925 | | E(DIHE)=2860.500 E(IMPR)=249.987 E(VDW )=1186.078 E(ELEC)=-23700.665 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=73.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12730.264 E(kin)=3947.919 temperature=224.865 | | Etotal =-16678.184 grad(E)=23.390 E(BOND)=1565.923 E(ANGL)=1107.494 | | E(DIHE)=2861.821 E(IMPR)=243.999 E(VDW )=1175.696 E(ELEC)=-23706.002 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=63.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.935 E(kin)=21.998 temperature=1.253 | | Etotal =22.992 grad(E)=0.173 E(BOND)=28.561 E(ANGL)=24.359 | | E(DIHE)=5.230 E(IMPR)=7.775 E(VDW )=23.856 E(ELEC)=34.876 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=5.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12572.613 E(kin)=3973.650 temperature=226.331 | | Etotal =-16546.264 grad(E)=23.633 E(BOND)=1575.660 E(ANGL)=1129.767 | | E(DIHE)=2862.738 E(IMPR)=249.123 E(VDW )=1144.823 E(ELEC)=-23584.609 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=66.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.288 E(kin)=36.525 temperature=2.080 | | Etotal =175.140 grad(E)=0.333 E(BOND)=35.953 E(ANGL)=38.680 | | E(DIHE)=5.836 E(IMPR)=12.117 E(VDW )=52.860 E(ELEC)=169.737 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.01071 -0.02106 -0.00429 ang. mom. [amu A/ps] : 208256.75757 -62485.77585 -28612.49927 kin. ener. [Kcal/mol] : 0.20292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-13136.950 E(kin)=3496.365 temperature=199.146 | | Etotal =-16633.315 grad(E)=23.643 E(BOND)=1503.073 E(ANGL)=1164.210 | | E(DIHE)=2860.500 E(IMPR)=270.548 E(VDW )=1186.078 E(ELEC)=-23700.665 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=73.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13543.196 E(kin)=3536.908 temperature=201.455 | | Etotal =-17080.104 grad(E)=22.929 E(BOND)=1455.366 E(ANGL)=1016.489 | | E(DIHE)=2844.355 E(IMPR)=228.804 E(VDW )=1180.665 E(ELEC)=-23871.454 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=56.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13390.427 E(kin)=3562.269 temperature=202.899 | | Etotal =-16952.696 grad(E)=22.849 E(BOND)=1510.564 E(ANGL)=1048.733 | | E(DIHE)=2853.568 E(IMPR)=232.005 E(VDW )=1137.477 E(ELEC)=-23805.617 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=62.782 | | 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)=135.873 E(kin)=35.255 temperature=2.008 | | Etotal =119.559 grad(E)=0.305 E(BOND)=26.019 E(ANGL)=38.434 | | E(DIHE)=5.438 E(IMPR)=8.847 E(VDW )=31.311 E(ELEC)=76.651 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=5.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13675.945 E(kin)=3540.443 temperature=201.656 | | Etotal =-17216.388 grad(E)=22.311 E(BOND)=1472.347 E(ANGL)=1015.904 | | E(DIHE)=2864.983 E(IMPR)=207.628 E(VDW )=1307.000 E(ELEC)=-24150.635 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=57.846 | | 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)=-13626.787 E(kin)=3527.219 temperature=200.903 | | Etotal =-17154.006 grad(E)=22.502 E(BOND)=1484.995 E(ANGL)=1024.152 | | E(DIHE)=2858.376 E(IMPR)=217.870 E(VDW )=1253.744 E(ELEC)=-24064.949 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=61.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.742 E(kin)=27.271 temperature=1.553 | | Etotal =37.511 grad(E)=0.307 E(BOND)=20.371 E(ANGL)=20.179 | | E(DIHE)=9.676 E(IMPR)=7.325 E(VDW )=42.442 E(ELEC)=84.475 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13508.607 E(kin)=3544.744 temperature=201.901 | | Etotal =-17053.351 grad(E)=22.675 E(BOND)=1497.780 E(ANGL)=1036.443 | | E(DIHE)=2855.972 E(IMPR)=224.938 E(VDW )=1195.611 E(ELEC)=-23935.283 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=61.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.850 E(kin)=36.061 temperature=2.054 | | Etotal =134.097 grad(E)=0.352 E(BOND)=26.635 E(ANGL)=33.064 | | E(DIHE)=8.208 E(IMPR)=10.767 E(VDW )=69.068 E(ELEC)=152.706 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=5.104 | | 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 737734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13787.533 E(kin)=3561.626 temperature=202.863 | | Etotal =-17349.159 grad(E)=22.155 E(BOND)=1469.010 E(ANGL)=1002.417 | | E(DIHE)=2839.744 E(IMPR)=224.104 E(VDW )=1281.696 E(ELEC)=-24243.621 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=65.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13727.851 E(kin)=3525.560 temperature=200.808 | | Etotal =-17253.411 grad(E)=22.360 E(BOND)=1479.972 E(ANGL)=1015.228 | | E(DIHE)=2854.181 E(IMPR)=220.734 E(VDW )=1312.218 E(ELEC)=-24208.656 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=63.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.066 E(kin)=22.376 temperature=1.274 | | Etotal =38.266 grad(E)=0.202 E(BOND)=28.343 E(ANGL)=20.879 | | E(DIHE)=8.320 E(IMPR)=7.997 E(VDW )=12.386 E(ELEC)=29.417 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=4.192 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13581.688 E(kin)=3538.349 temperature=201.537 | | Etotal =-17120.038 grad(E)=22.570 E(BOND)=1491.844 E(ANGL)=1029.371 | | E(DIHE)=2855.375 E(IMPR)=223.536 E(VDW )=1234.480 E(ELEC)=-24026.407 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=62.353 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.365 E(kin)=33.401 temperature=1.902 | | Etotal =146.186 grad(E)=0.344 E(BOND)=28.481 E(ANGL)=31.212 | | E(DIHE)=8.289 E(IMPR)=10.125 E(VDW )=79.076 E(ELEC)=180.116 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13809.299 E(kin)=3485.109 temperature=198.504 | | Etotal =-17294.408 grad(E)=22.307 E(BOND)=1509.360 E(ANGL)=1036.996 | | E(DIHE)=2861.792 E(IMPR)=228.708 E(VDW )=1258.351 E(ELEC)=-24265.914 | | E(HARM)=0.000 E(CDIH)=10.676 E(NCS )=0.000 E(NOE )=65.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13810.262 E(kin)=3512.277 temperature=200.052 | | Etotal =-17322.539 grad(E)=22.226 E(BOND)=1473.794 E(ANGL)=1012.827 | | E(DIHE)=2857.322 E(IMPR)=224.538 E(VDW )=1270.752 E(ELEC)=-24233.166 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=64.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.083 E(kin)=17.455 temperature=0.994 | | Etotal =17.629 grad(E)=0.119 E(BOND)=29.547 E(ANGL)=19.484 | | E(DIHE)=10.213 E(IMPR)=6.558 E(VDW )=8.629 E(ELEC)=24.365 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=2.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13638.832 E(kin)=3531.831 temperature=201.166 | | Etotal =-17170.663 grad(E)=22.484 E(BOND)=1487.331 E(ANGL)=1025.235 | | E(DIHE)=2855.862 E(IMPR)=223.787 E(VDW )=1243.548 E(ELEC)=-24078.097 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=62.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.709 E(kin)=32.254 temperature=1.837 | | Etotal =154.254 grad(E)=0.338 E(BOND)=29.795 E(ANGL)=29.612 | | E(DIHE)=8.850 E(IMPR)=9.372 E(VDW )=70.392 E(ELEC)=180.264 | | E(HARM)=0.000 E(CDIH)=2.917 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.00157 -0.02266 -0.00606 ang. mom. [amu A/ps] :-164794.34064 -60497.44811 -18818.29518 kin. ener. [Kcal/mol] : 0.19460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-14259.730 E(kin)=3013.011 temperature=171.615 | | Etotal =-17272.741 grad(E)=22.375 E(BOND)=1487.469 E(ANGL)=1071.178 | | E(DIHE)=2861.792 E(IMPR)=238.084 E(VDW )=1258.351 E(ELEC)=-24265.914 | | E(HARM)=0.000 E(CDIH)=10.676 E(NCS )=0.000 E(NOE )=65.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14681.228 E(kin)=3074.799 temperature=175.134 | | Etotal =-17756.027 grad(E)=21.347 E(BOND)=1425.703 E(ANGL)=919.480 | | E(DIHE)=2858.527 E(IMPR)=214.593 E(VDW )=1310.599 E(ELEC)=-24559.478 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=65.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14490.701 E(kin)=3125.549 temperature=178.025 | | Etotal =-17616.250 grad(E)=21.381 E(BOND)=1414.464 E(ANGL)=938.214 | | E(DIHE)=2864.057 E(IMPR)=220.254 E(VDW )=1268.959 E(ELEC)=-24390.662 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=59.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.956 E(kin)=31.969 temperature=1.821 | | Etotal =132.827 grad(E)=0.396 E(BOND)=30.086 E(ANGL)=28.773 | | E(DIHE)=5.351 E(IMPR)=12.375 E(VDW )=15.162 E(ELEC)=87.248 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=4.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14777.777 E(kin)=3065.887 temperature=174.626 | | Etotal =-17843.664 grad(E)=20.766 E(BOND)=1405.042 E(ANGL)=912.715 | | E(DIHE)=2849.465 E(IMPR)=212.199 E(VDW )=1388.110 E(ELEC)=-24679.837 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=58.129 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14726.862 E(kin)=3082.858 temperature=175.593 | | Etotal =-17809.720 grad(E)=20.981 E(BOND)=1399.051 E(ANGL)=922.664 | | E(DIHE)=2851.029 E(IMPR)=209.390 E(VDW )=1355.273 E(ELEC)=-24619.928 | | E(HARM)=0.000 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=63.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.082 E(kin)=27.086 temperature=1.543 | | Etotal =45.060 grad(E)=0.303 E(BOND)=25.709 E(ANGL)=21.803 | | E(DIHE)=5.076 E(IMPR)=7.311 E(VDW )=18.876 E(ELEC)=50.649 | | E(HARM)=0.000 E(CDIH)=2.396 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14608.781 E(kin)=3104.204 temperature=176.809 | | Etotal =-17712.985 grad(E)=21.181 E(BOND)=1406.758 E(ANGL)=930.439 | | E(DIHE)=2857.543 E(IMPR)=214.822 E(VDW )=1312.116 E(ELEC)=-24505.295 | | E(HARM)=0.000 E(CDIH)=9.094 E(NCS )=0.000 E(NOE )=61.538 | | 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)=155.604 E(kin)=36.517 temperature=2.080 | | Etotal =138.544 grad(E)=0.405 E(BOND)=29.025 E(ANGL)=26.685 | | E(DIHE)=8.344 E(IMPR)=11.524 E(VDW )=46.428 E(ELEC)=135.017 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14792.063 E(kin)=3094.863 temperature=176.277 | | Etotal =-17886.926 grad(E)=20.726 E(BOND)=1388.796 E(ANGL)=883.872 | | E(DIHE)=2842.252 E(IMPR)=196.171 E(VDW )=1300.166 E(ELEC)=-24564.029 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=58.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14789.045 E(kin)=3075.315 temperature=175.163 | | Etotal =-17864.360 grad(E)=20.861 E(BOND)=1389.870 E(ANGL)=904.489 | | E(DIHE)=2845.923 E(IMPR)=199.876 E(VDW )=1345.774 E(ELEC)=-24618.678 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=60.160 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.487 E(kin)=23.181 temperature=1.320 | | Etotal =24.106 grad(E)=0.201 E(BOND)=23.759 E(ANGL)=19.862 | | E(DIHE)=4.137 E(IMPR)=5.247 E(VDW )=33.509 E(ELEC)=59.331 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14668.869 E(kin)=3094.574 temperature=176.260 | | Etotal =-17763.443 grad(E)=21.075 E(BOND)=1401.129 E(ANGL)=921.789 | | E(DIHE)=2853.670 E(IMPR)=209.840 E(VDW )=1323.335 E(ELEC)=-24543.090 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=61.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.969 E(kin)=35.406 temperature=2.017 | | Etotal =134.469 grad(E)=0.382 E(BOND)=28.516 E(ANGL)=27.493 | | E(DIHE)=9.062 E(IMPR)=12.139 E(VDW )=45.421 E(ELEC)=127.213 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=5.010 | | 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 744184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14766.253 E(kin)=3080.885 temperature=175.481 | | Etotal =-17847.138 grad(E)=20.937 E(BOND)=1418.378 E(ANGL)=941.222 | | E(DIHE)=2836.856 E(IMPR)=211.751 E(VDW )=1346.270 E(ELEC)=-24671.570 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=63.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14777.786 E(kin)=3068.979 temperature=174.803 | | Etotal =-17846.764 grad(E)=20.889 E(BOND)=1386.948 E(ANGL)=919.862 | | E(DIHE)=2836.539 E(IMPR)=209.513 E(VDW )=1320.871 E(ELEC)=-24587.434 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=59.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.149 E(kin)=17.495 temperature=0.996 | | Etotal =19.417 grad(E)=0.163 E(BOND)=27.507 E(ANGL)=18.004 | | E(DIHE)=3.959 E(IMPR)=7.183 E(VDW )=19.823 E(ELEC)=34.875 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=5.412 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14696.098 E(kin)=3088.175 temperature=175.896 | | Etotal =-17784.273 grad(E)=21.028 E(BOND)=1397.583 E(ANGL)=921.307 | | E(DIHE)=2849.387 E(IMPR)=209.758 E(VDW )=1322.719 E(ELEC)=-24554.176 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=60.731 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.730 E(kin)=33.757 temperature=1.923 | | Etotal =122.301 grad(E)=0.350 E(BOND)=28.927 E(ANGL)=25.468 | | E(DIHE)=10.979 E(IMPR)=11.110 E(VDW )=40.580 E(ELEC)=113.182 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=5.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.02275 -0.00567 -0.02483 ang. mom. [amu A/ps] : -14712.91106 -92218.63851 -34918.11578 kin. ener. [Kcal/mol] : 0.41043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-15144.293 E(kin)=2671.337 temperature=152.154 | | Etotal =-17815.630 grad(E)=21.075 E(BOND)=1407.217 E(ANGL)=974.576 | | E(DIHE)=2836.856 E(IMPR)=221.067 E(VDW )=1346.270 E(ELEC)=-24671.570 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=63.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15656.319 E(kin)=2669.689 temperature=152.060 | | Etotal =-18326.007 grad(E)=19.601 E(BOND)=1320.623 E(ANGL)=815.201 | | E(DIHE)=2848.771 E(IMPR)=182.867 E(VDW )=1353.620 E(ELEC)=-24910.661 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=57.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15464.351 E(kin)=2695.816 temperature=153.548 | | Etotal =-18160.168 grad(E)=19.934 E(BOND)=1326.540 E(ANGL)=846.714 | | E(DIHE)=2841.483 E(IMPR)=195.137 E(VDW )=1352.142 E(ELEC)=-24789.006 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=60.343 | | 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 50 steps ----------------------- | E(kin)+E(total)=155.275 E(kin)=33.079 temperature=1.884 | | Etotal =131.273 grad(E)=0.373 E(BOND)=29.198 E(ANGL)=30.098 | | E(DIHE)=3.919 E(IMPR)=8.852 E(VDW )=8.440 E(ELEC)=84.413 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=5.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15783.021 E(kin)=2645.620 temperature=150.689 | | Etotal =-18428.641 grad(E)=19.130 E(BOND)=1300.332 E(ANGL)=792.398 | | E(DIHE)=2851.040 E(IMPR)=189.764 E(VDW )=1405.118 E(ELEC)=-25029.122 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=53.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15742.005 E(kin)=2647.716 temperature=150.808 | | Etotal =-18389.721 grad(E)=19.436 E(BOND)=1297.634 E(ANGL)=810.243 | | E(DIHE)=2849.682 E(IMPR)=182.939 E(VDW )=1382.619 E(ELEC)=-24978.521 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=57.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.721 E(kin)=19.684 temperature=1.121 | | Etotal =33.962 grad(E)=0.258 E(BOND)=31.425 E(ANGL)=16.153 | | E(DIHE)=3.078 E(IMPR)=5.949 E(VDW )=18.906 E(ELEC)=55.035 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15603.178 E(kin)=2671.766 temperature=152.178 | | Etotal =-18274.944 grad(E)=19.685 E(BOND)=1312.087 E(ANGL)=828.479 | | E(DIHE)=2845.582 E(IMPR)=189.038 E(VDW )=1367.380 E(ELEC)=-24883.764 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.892 E(kin)=36.321 temperature=2.069 | | Etotal =149.555 grad(E)=0.406 E(BOND)=33.599 E(ANGL)=30.265 | | E(DIHE)=5.406 E(IMPR)=9.699 E(VDW )=21.131 E(ELEC)=118.559 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=4.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15740.038 E(kin)=2663.922 temperature=151.731 | | Etotal =-18403.960 grad(E)=19.482 E(BOND)=1303.900 E(ANGL)=818.070 | | E(DIHE)=2845.535 E(IMPR)=180.281 E(VDW )=1387.850 E(ELEC)=-25005.654 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=58.225 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15773.428 E(kin)=2629.261 temperature=149.757 | | Etotal =-18402.690 grad(E)=19.401 E(BOND)=1290.483 E(ANGL)=811.395 | | E(DIHE)=2852.836 E(IMPR)=186.263 E(VDW )=1420.005 E(ELEC)=-25032.341 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=61.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.396 E(kin)=18.742 temperature=1.067 | | Etotal =24.741 grad(E)=0.195 E(BOND)=29.597 E(ANGL)=14.456 | | E(DIHE)=3.431 E(IMPR)=4.865 E(VDW )=15.737 E(ELEC)=27.493 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15659.928 E(kin)=2657.598 temperature=151.371 | | Etotal =-18317.526 grad(E)=19.590 E(BOND)=1304.886 E(ANGL)=822.784 | | E(DIHE)=2848.000 E(IMPR)=188.113 E(VDW )=1384.922 E(ELEC)=-24933.289 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=59.658 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.868 E(kin)=37.391 temperature=2.130 | | Etotal =136.900 grad(E)=0.375 E(BOND)=33.887 E(ANGL)=27.297 | | E(DIHE)=5.925 E(IMPR)=8.504 E(VDW )=31.554 E(ELEC)=120.534 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15778.013 E(kin)=2623.387 temperature=149.423 | | Etotal =-18401.400 grad(E)=19.561 E(BOND)=1295.378 E(ANGL)=833.698 | | E(DIHE)=2848.207 E(IMPR)=201.413 E(VDW )=1420.620 E(ELEC)=-25067.907 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=57.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15765.928 E(kin)=2637.586 temperature=150.231 | | Etotal =-18403.514 grad(E)=19.407 E(BOND)=1295.321 E(ANGL)=816.590 | | E(DIHE)=2851.378 E(IMPR)=186.230 E(VDW )=1386.760 E(ELEC)=-25001.502 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=54.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.444 E(kin)=17.828 temperature=1.015 | | Etotal =17.696 grad(E)=0.155 E(BOND)=25.873 E(ANGL)=10.512 | | E(DIHE)=3.970 E(IMPR)=7.936 E(VDW )=14.719 E(ELEC)=38.017 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=2.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15686.428 E(kin)=2652.595 temperature=151.086 | | Etotal =-18339.023 grad(E)=19.544 E(BOND)=1302.495 E(ANGL)=821.236 | | E(DIHE)=2848.845 E(IMPR)=187.642 E(VDW )=1385.381 E(ELEC)=-24950.342 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=58.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.685 E(kin)=34.686 temperature=1.976 | | Etotal =124.583 grad(E)=0.343 E(BOND)=32.338 E(ANGL)=24.365 | | E(DIHE)=5.693 E(IMPR)=8.405 E(VDW )=28.311 E(ELEC)=110.136 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=4.667 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.01442 0.00751 0.00389 ang. mom. [amu A/ps] : 24871.25839 77773.87558 -39477.51372 kin. ener. [Kcal/mol] : 0.09834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-16177.701 E(kin)=2186.644 temperature=124.547 | | Etotal =-18364.345 grad(E)=19.763 E(BOND)=1295.378 E(ANGL)=865.007 | | E(DIHE)=2848.207 E(IMPR)=207.158 E(VDW )=1420.620 E(ELEC)=-25067.907 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=57.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16683.655 E(kin)=2210.632 temperature=125.913 | | Etotal =-18894.287 grad(E)=18.127 E(BOND)=1237.458 E(ANGL)=729.937 | | E(DIHE)=2841.636 E(IMPR)=170.334 E(VDW )=1495.103 E(ELEC)=-25437.416 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=57.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16482.027 E(kin)=2256.567 temperature=128.529 | | Etotal =-18738.594 grad(E)=18.336 E(BOND)=1225.219 E(ANGL)=746.414 | | E(DIHE)=2848.262 E(IMPR)=171.439 E(VDW )=1443.755 E(ELEC)=-25239.198 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=58.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.557 E(kin)=33.920 temperature=1.932 | | Etotal =139.703 grad(E)=0.422 E(BOND)=34.491 E(ANGL)=31.722 | | E(DIHE)=3.060 E(IMPR)=8.536 E(VDW )=28.831 E(ELEC)=111.321 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=2.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16775.738 E(kin)=2208.755 temperature=125.806 | | Etotal =-18984.493 grad(E)=17.535 E(BOND)=1209.538 E(ANGL)=710.203 | | E(DIHE)=2844.933 E(IMPR)=168.103 E(VDW )=1557.930 E(ELEC)=-25544.303 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=60.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16754.604 E(kin)=2205.060 temperature=125.596 | | Etotal =-18959.663 grad(E)=17.810 E(BOND)=1203.929 E(ANGL)=712.254 | | E(DIHE)=2847.059 E(IMPR)=164.071 E(VDW )=1538.322 E(ELEC)=-25494.713 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=60.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.136 E(kin)=24.440 temperature=1.392 | | Etotal =35.041 grad(E)=0.270 E(BOND)=28.934 E(ANGL)=16.372 | | E(DIHE)=4.138 E(IMPR)=5.922 E(VDW )=12.171 E(ELEC)=32.344 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=2.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16618.315 E(kin)=2230.813 temperature=127.062 | | Etotal =-18849.129 grad(E)=18.073 E(BOND)=1214.574 E(ANGL)=729.334 | | E(DIHE)=2847.661 E(IMPR)=167.755 E(VDW )=1491.039 E(ELEC)=-25366.956 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=59.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.122 E(kin)=39.207 temperature=2.233 | | Etotal =150.300 grad(E)=0.441 E(BOND)=33.567 E(ANGL)=30.478 | | E(DIHE)=3.688 E(IMPR)=8.218 E(VDW )=52.206 E(ELEC)=151.794 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=2.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16787.343 E(kin)=2211.902 temperature=125.985 | | Etotal =-18999.245 grad(E)=17.577 E(BOND)=1194.711 E(ANGL)=700.458 | | E(DIHE)=2833.648 E(IMPR)=164.223 E(VDW )=1526.892 E(ELEC)=-25482.308 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=58.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16796.286 E(kin)=2196.566 temperature=125.112 | | Etotal =-18992.852 grad(E)=17.721 E(BOND)=1198.449 E(ANGL)=706.237 | | E(DIHE)=2837.699 E(IMPR)=164.093 E(VDW )=1533.387 E(ELEC)=-25499.784 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=60.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.840 E(kin)=19.193 temperature=1.093 | | Etotal =18.823 grad(E)=0.150 E(BOND)=27.417 E(ANGL)=11.704 | | E(DIHE)=5.884 E(IMPR)=6.468 E(VDW )=26.243 E(ELEC)=43.965 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16677.639 E(kin)=2219.398 temperature=126.412 | | Etotal =-18897.036 grad(E)=17.956 E(BOND)=1209.199 E(ANGL)=721.635 | | E(DIHE)=2844.340 E(IMPR)=166.534 E(VDW )=1505.155 E(ELEC)=-25411.232 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=59.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.995 E(kin)=37.526 temperature=2.137 | | Etotal =140.601 grad(E)=0.406 E(BOND)=32.550 E(ANGL)=27.991 | | E(DIHE)=6.531 E(IMPR)=7.871 E(VDW )=49.447 E(ELEC)=141.159 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=2.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16759.836 E(kin)=2192.596 temperature=124.886 | | Etotal =-18952.432 grad(E)=17.826 E(BOND)=1228.601 E(ANGL)=712.335 | | E(DIHE)=2843.963 E(IMPR)=168.184 E(VDW )=1456.286 E(ELEC)=-25429.858 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=60.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16774.716 E(kin)=2190.820 temperature=124.784 | | Etotal =-18965.535 grad(E)=17.741 E(BOND)=1196.486 E(ANGL)=713.790 | | E(DIHE)=2837.528 E(IMPR)=168.429 E(VDW )=1478.626 E(ELEC)=-25426.225 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=59.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.560 E(kin)=13.005 temperature=0.741 | | Etotal =14.570 grad(E)=0.093 E(BOND)=32.385 E(ANGL)=12.548 | | E(DIHE)=4.014 E(IMPR)=6.159 E(VDW )=19.970 E(ELEC)=34.737 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=5.155 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16701.908 E(kin)=2212.253 temperature=126.005 | | Etotal =-18914.161 grad(E)=17.902 E(BOND)=1206.021 E(ANGL)=719.674 | | E(DIHE)=2842.637 E(IMPR)=167.008 E(VDW )=1498.522 E(ELEC)=-25414.980 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=59.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.499 E(kin)=35.378 temperature=2.015 | | Etotal =125.536 grad(E)=0.366 E(BOND)=32.971 E(ANGL)=25.269 | | E(DIHE)=6.688 E(IMPR)=7.525 E(VDW )=45.447 E(ELEC)=123.646 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=3.558 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.01444 0.00592 -0.00984 ang. mom. [amu A/ps] : 103507.78691 150523.55798 -691.29454 kin. ener. [Kcal/mol] : 0.11986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-17174.415 E(kin)=1753.185 temperature=99.858 | | Etotal =-18927.600 grad(E)=17.954 E(BOND)=1228.601 E(ANGL)=737.168 | | E(DIHE)=2843.963 E(IMPR)=168.184 E(VDW )=1456.286 E(ELEC)=-25429.858 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=60.705 | | 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 754177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17685.508 E(kin)=1789.419 temperature=101.922 | | Etotal =-19474.927 grad(E)=15.911 E(BOND)=1117.736 E(ANGL)=589.832 | | E(DIHE)=2836.579 E(IMPR)=150.589 E(VDW )=1565.379 E(ELEC)=-25798.154 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=58.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17479.954 E(kin)=1818.310 temperature=103.567 | | Etotal =-19298.264 grad(E)=16.508 E(BOND)=1119.444 E(ANGL)=643.199 | | E(DIHE)=2837.802 E(IMPR)=153.650 E(VDW )=1496.768 E(ELEC)=-25613.665 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=58.426 | | 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 50 steps ----------------------- | E(kin)+E(total)=158.114 E(kin)=30.793 temperature=1.754 | | Etotal =138.656 grad(E)=0.443 E(BOND)=34.104 E(ANGL)=29.062 | | E(DIHE)=3.516 E(IMPR)=7.373 E(VDW )=24.480 E(ELEC)=114.192 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=3.593 | | 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 754583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17751.920 E(kin)=1756.014 temperature=100.019 | | Etotal =-19507.933 grad(E)=15.612 E(BOND)=1142.154 E(ANGL)=616.057 | | E(DIHE)=2837.298 E(IMPR)=144.770 E(VDW )=1664.369 E(ELEC)=-25972.421 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=54.270 | | 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)=-17721.597 E(kin)=1762.545 temperature=100.391 | | Etotal =-19484.141 grad(E)=15.973 E(BOND)=1099.360 E(ANGL)=612.604 | | E(DIHE)=2834.950 E(IMPR)=146.213 E(VDW )=1618.319 E(ELEC)=-25857.922 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.270 E(kin)=17.889 temperature=1.019 | | Etotal =23.560 grad(E)=0.272 E(BOND)=32.159 E(ANGL)=16.555 | | E(DIHE)=3.462 E(IMPR)=4.131 E(VDW )=29.714 E(ELEC)=59.589 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17600.775 E(kin)=1790.428 temperature=101.979 | | Etotal =-19391.203 grad(E)=16.241 E(BOND)=1109.402 E(ANGL)=627.902 | | E(DIHE)=2836.376 E(IMPR)=149.931 E(VDW )=1557.543 E(ELEC)=-25735.794 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=57.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.016 E(kin)=37.571 temperature=2.140 | | Etotal =136.117 grad(E)=0.455 E(BOND)=34.634 E(ANGL)=28.167 | | E(DIHE)=3.769 E(IMPR)=7.038 E(VDW )=66.594 E(ELEC)=152.351 | | E(HARM)=0.000 E(CDIH)=0.909 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 756417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17784.908 E(kin)=1767.175 temperature=100.655 | | Etotal =-19552.083 grad(E)=15.882 E(BOND)=1120.271 E(ANGL)=629.282 | | E(DIHE)=2841.757 E(IMPR)=144.470 E(VDW )=1579.682 E(ELEC)=-25931.145 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=57.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17763.188 E(kin)=1760.675 temperature=100.284 | | Etotal =-19523.863 grad(E)=15.877 E(BOND)=1094.912 E(ANGL)=613.044 | | E(DIHE)=2841.791 E(IMPR)=143.606 E(VDW )=1612.247 E(ELEC)=-25890.959 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=55.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.551 E(kin)=19.011 temperature=1.083 | | Etotal =22.204 grad(E)=0.258 E(BOND)=30.107 E(ANGL)=16.218 | | E(DIHE)=1.956 E(IMPR)=4.396 E(VDW )=15.451 E(ELEC)=30.251 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=2.113 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17654.913 E(kin)=1780.510 temperature=101.414 | | Etotal =-19435.423 grad(E)=16.120 E(BOND)=1104.572 E(ANGL)=622.949 | | E(DIHE)=2838.181 E(IMPR)=147.823 E(VDW )=1575.778 E(ELEC)=-25787.515 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=56.727 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.088 E(kin)=35.471 temperature=2.020 | | Etotal =128.168 grad(E)=0.435 E(BOND)=33.889 E(ANGL)=25.800 | | E(DIHE)=4.155 E(IMPR)=6.954 E(VDW )=60.837 E(ELEC)=145.359 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=3.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17766.324 E(kin)=1759.100 temperature=100.195 | | Etotal =-19525.424 grad(E)=16.144 E(BOND)=1127.362 E(ANGL)=641.434 | | E(DIHE)=2835.246 E(IMPR)=148.263 E(VDW )=1610.748 E(ELEC)=-25948.905 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=57.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17768.100 E(kin)=1753.782 temperature=99.892 | | Etotal =-19521.882 grad(E)=15.870 E(BOND)=1093.339 E(ANGL)=612.012 | | E(DIHE)=2839.666 E(IMPR)=146.239 E(VDW )=1609.182 E(ELEC)=-25886.295 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=57.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.337 E(kin)=16.116 temperature=0.918 | | Etotal =20.318 grad(E)=0.239 E(BOND)=29.958 E(ANGL)=15.092 | | E(DIHE)=3.731 E(IMPR)=3.705 E(VDW )=21.566 E(ELEC)=33.053 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.358 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17683.210 E(kin)=1773.828 temperature=101.033 | | Etotal =-19457.038 grad(E)=16.057 E(BOND)=1101.764 E(ANGL)=620.215 | | E(DIHE)=2838.552 E(IMPR)=147.427 E(VDW )=1584.129 E(ELEC)=-25812.210 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=57.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.153 E(kin)=33.802 temperature=1.925 | | Etotal =117.580 grad(E)=0.410 E(BOND)=33.307 E(ANGL)=24.054 | | E(DIHE)=4.104 E(IMPR)=6.338 E(VDW )=55.689 E(ELEC)=133.976 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.00668 0.00086 -0.00589 ang. mom. [amu A/ps] : 164049.67349-125536.94634 53789.02580 kin. ener. [Kcal/mol] : 0.02814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-18202.411 E(kin)=1323.013 temperature=75.356 | | Etotal =-19525.424 grad(E)=16.144 E(BOND)=1127.362 E(ANGL)=641.434 | | E(DIHE)=2835.246 E(IMPR)=148.263 E(VDW )=1610.748 E(ELEC)=-25948.905 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=57.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18667.270 E(kin)=1333.393 temperature=75.947 | | Etotal =-20000.663 grad(E)=13.940 E(BOND)=1016.530 E(ANGL)=532.636 | | E(DIHE)=2835.935 E(IMPR)=124.172 E(VDW )=1652.721 E(ELEC)=-26222.719 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=54.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18504.019 E(kin)=1372.936 temperature=78.200 | | Etotal =-19876.955 grad(E)=14.486 E(BOND)=1008.975 E(ANGL)=547.848 | | E(DIHE)=2838.003 E(IMPR)=127.825 E(VDW )=1623.010 E(ELEC)=-26085.699 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=58.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.490 E(kin)=36.390 temperature=2.073 | | Etotal =115.044 grad(E)=0.432 E(BOND)=34.417 E(ANGL)=22.322 | | E(DIHE)=1.993 E(IMPR)=6.256 E(VDW )=15.482 E(ELEC)=89.331 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18730.427 E(kin)=1307.098 temperature=74.450 | | Etotal =-20037.524 grad(E)=13.857 E(BOND)=1032.775 E(ANGL)=515.181 | | E(DIHE)=2833.175 E(IMPR)=118.704 E(VDW )=1736.569 E(ELEC)=-26334.235 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=55.893 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18702.537 E(kin)=1323.783 temperature=75.400 | | Etotal =-20026.320 grad(E)=13.996 E(BOND)=996.751 E(ANGL)=524.985 | | E(DIHE)=2835.465 E(IMPR)=121.523 E(VDW )=1693.050 E(ELEC)=-26257.887 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=53.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.685 E(kin)=13.613 temperature=0.775 | | Etotal =21.766 grad(E)=0.158 E(BOND)=30.235 E(ANGL)=9.493 | | E(DIHE)=2.519 E(IMPR)=7.433 E(VDW )=19.377 E(ELEC)=40.736 | | E(HARM)=0.000 E(CDIH)=1.043 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18603.278 E(kin)=1348.360 temperature=76.800 | | Etotal =-19951.638 grad(E)=14.241 E(BOND)=1002.863 E(ANGL)=536.416 | | E(DIHE)=2836.734 E(IMPR)=124.674 E(VDW )=1658.030 E(ELEC)=-26171.793 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=55.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.119 E(kin)=36.862 temperature=2.100 | | Etotal =111.499 grad(E)=0.407 E(BOND)=32.965 E(ANGL)=20.613 | | E(DIHE)=2.602 E(IMPR)=7.558 E(VDW )=39.166 E(ELEC)=110.598 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=3.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18757.164 E(kin)=1325.778 temperature=75.514 | | Etotal =-20082.943 grad(E)=13.651 E(BOND)=1017.866 E(ANGL)=505.192 | | E(DIHE)=2829.428 E(IMPR)=115.715 E(VDW )=1715.016 E(ELEC)=-26326.395 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=55.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18740.948 E(kin)=1320.509 temperature=75.213 | | Etotal =-20061.457 grad(E)=13.867 E(BOND)=994.035 E(ANGL)=521.297 | | E(DIHE)=2827.233 E(IMPR)=119.910 E(VDW )=1710.826 E(ELEC)=-26295.819 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=56.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.671 E(kin)=9.870 temperature=0.562 | | Etotal =14.895 grad(E)=0.120 E(BOND)=26.253 E(ANGL)=9.140 | | E(DIHE)=3.930 E(IMPR)=3.261 E(VDW )=21.229 E(ELEC)=30.593 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=1.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18649.168 E(kin)=1339.076 temperature=76.271 | | Etotal =-19988.244 grad(E)=14.116 E(BOND)=999.921 E(ANGL)=531.377 | | E(DIHE)=2833.567 E(IMPR)=123.086 E(VDW )=1675.629 E(ELEC)=-26213.135 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=55.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.126 E(kin)=33.327 temperature=1.898 | | Etotal =105.081 grad(E)=0.383 E(BOND)=31.169 E(ANGL)=19.024 | | E(DIHE)=5.452 E(IMPR)=6.831 E(VDW )=42.336 E(ELEC)=109.018 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18725.514 E(kin)=1300.339 temperature=74.065 | | Etotal =-20025.854 grad(E)=14.086 E(BOND)=1036.217 E(ANGL)=541.784 | | E(DIHE)=2821.064 E(IMPR)=120.772 E(VDW )=1704.922 E(ELEC)=-26310.532 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=55.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18744.476 E(kin)=1312.720 temperature=74.770 | | Etotal =-20057.197 grad(E)=13.844 E(BOND)=990.792 E(ANGL)=524.867 | | E(DIHE)=2824.608 E(IMPR)=124.290 E(VDW )=1709.652 E(ELEC)=-26292.396 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=55.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.135 E(kin)=7.903 temperature=0.450 | | Etotal =13.687 grad(E)=0.087 E(BOND)=27.179 E(ANGL)=8.852 | | E(DIHE)=3.394 E(IMPR)=3.947 E(VDW )=7.069 E(ELEC)=23.076 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=1.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18672.995 E(kin)=1332.487 temperature=75.896 | | Etotal =-20005.482 grad(E)=14.048 E(BOND)=997.638 E(ANGL)=529.749 | | E(DIHE)=2831.327 E(IMPR)=123.387 E(VDW )=1684.135 E(ELEC)=-26232.950 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=55.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.559 E(kin)=31.287 temperature=1.782 | | Etotal =96.020 grad(E)=0.354 E(BOND)=30.479 E(ANGL)=17.290 | | E(DIHE)=6.342 E(IMPR)=6.258 E(VDW )=39.671 E(ELEC)=101.118 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : 0.01514 -0.01587 -0.00128 ang. mom. [amu A/ps] : -39641.16709 -10780.87390 86815.24297 kin. ener. [Kcal/mol] : 0.16996 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-19164.250 E(kin)=861.604 temperature=49.075 | | Etotal =-20025.854 grad(E)=14.086 E(BOND)=1036.217 E(ANGL)=541.784 | | E(DIHE)=2821.064 E(IMPR)=120.772 E(VDW )=1704.922 E(ELEC)=-26310.532 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=55.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19643.553 E(kin)=898.583 temperature=51.181 | | Etotal =-20542.136 grad(E)=11.393 E(BOND)=910.449 E(ANGL)=426.525 | | E(DIHE)=2825.398 E(IMPR)=105.040 E(VDW )=1708.699 E(ELEC)=-26577.686 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=56.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19460.554 E(kin)=936.515 temperature=53.342 | | Etotal =-20397.070 grad(E)=11.952 E(BOND)=910.501 E(ANGL)=450.584 | | E(DIHE)=2824.042 E(IMPR)=107.785 E(VDW )=1677.279 E(ELEC)=-26427.195 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=54.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.590 E(kin)=31.823 temperature=1.813 | | Etotal =125.008 grad(E)=0.572 E(BOND)=33.497 E(ANGL)=25.415 | | E(DIHE)=1.794 E(IMPR)=3.921 E(VDW )=12.903 E(ELEC)=91.945 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=0.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19708.904 E(kin)=882.488 temperature=50.265 | | Etotal =-20591.392 grad(E)=10.997 E(BOND)=917.658 E(ANGL)=419.810 | | E(DIHE)=2827.573 E(IMPR)=97.711 E(VDW )=1823.892 E(ELEC)=-26735.185 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=52.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19685.255 E(kin)=885.191 temperature=50.419 | | Etotal =-20570.446 grad(E)=11.278 E(BOND)=892.676 E(ANGL)=422.109 | | E(DIHE)=2825.456 E(IMPR)=99.053 E(VDW )=1772.469 E(ELEC)=-26640.315 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=53.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.572 E(kin)=13.356 temperature=0.761 | | Etotal =21.202 grad(E)=0.290 E(BOND)=25.200 E(ANGL)=9.971 | | E(DIHE)=3.319 E(IMPR)=2.620 E(VDW )=37.186 E(ELEC)=64.316 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.377 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19572.905 E(kin)=910.853 temperature=51.880 | | Etotal =-20483.758 grad(E)=11.615 E(BOND)=901.588 E(ANGL)=436.347 | | E(DIHE)=2824.749 E(IMPR)=103.419 E(VDW )=1724.874 E(ELEC)=-26533.755 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=54.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.966 E(kin)=35.413 temperature=2.017 | | Etotal =124.712 grad(E)=0.565 E(BOND)=30.951 E(ANGL)=23.987 | | E(DIHE)=2.760 E(IMPR)=5.494 E(VDW )=55.136 E(ELEC)=132.855 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=1.280 | | 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 763067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19699.172 E(kin)=889.449 temperature=50.661 | | Etotal =-20588.621 grad(E)=11.113 E(BOND)=897.524 E(ANGL)=419.819 | | E(DIHE)=2825.480 E(IMPR)=101.137 E(VDW )=1785.248 E(ELEC)=-26678.188 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=55.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19706.859 E(kin)=876.946 temperature=49.949 | | Etotal =-20583.805 grad(E)=11.235 E(BOND)=888.968 E(ANGL)=421.683 | | E(DIHE)=2827.259 E(IMPR)=97.968 E(VDW )=1813.359 E(ELEC)=-26691.351 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=53.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.242 E(kin)=7.848 temperature=0.447 | | Etotal =9.309 grad(E)=0.170 E(BOND)=24.248 E(ANGL)=9.279 | | E(DIHE)=1.830 E(IMPR)=2.292 E(VDW )=12.927 E(ELEC)=26.835 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19617.556 E(kin)=899.551 temperature=51.236 | | Etotal =-20517.107 grad(E)=11.488 E(BOND)=897.382 E(ANGL)=431.459 | | E(DIHE)=2825.586 E(IMPR)=101.602 E(VDW )=1754.369 E(ELEC)=-26586.287 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=54.083 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.703 E(kin)=33.348 temperature=1.899 | | Etotal =112.347 grad(E)=0.504 E(BOND)=29.496 E(ANGL)=21.449 | | E(DIHE)=2.756 E(IMPR)=5.336 E(VDW )=61.824 E(ELEC)=132.386 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19684.975 E(kin)=862.973 temperature=49.153 | | Etotal =-20547.949 grad(E)=11.448 E(BOND)=905.815 E(ANGL)=431.693 | | E(DIHE)=2821.505 E(IMPR)=105.134 E(VDW )=1708.301 E(ELEC)=-26577.097 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=53.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19695.133 E(kin)=875.729 temperature=49.880 | | Etotal =-20570.862 grad(E)=11.272 E(BOND)=884.596 E(ANGL)=417.965 | | E(DIHE)=2824.092 E(IMPR)=101.558 E(VDW )=1729.035 E(ELEC)=-26587.926 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=55.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.016 E(kin)=6.104 temperature=0.348 | | Etotal =7.379 grad(E)=0.088 E(BOND)=22.269 E(ANGL)=5.435 | | E(DIHE)=2.392 E(IMPR)=2.000 E(VDW )=30.945 E(ELEC)=40.441 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19636.950 E(kin)=893.595 temperature=50.897 | | Etotal =-20530.546 grad(E)=11.434 E(BOND)=894.185 E(ANGL)=428.085 | | E(DIHE)=2825.212 E(IMPR)=101.591 E(VDW )=1748.035 E(ELEC)=-26586.697 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=54.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.406 E(kin)=30.819 temperature=1.755 | | Etotal =100.109 grad(E)=0.449 E(BOND)=28.410 E(ANGL)=19.662 | | E(DIHE)=2.746 E(IMPR)=4.728 E(VDW )=56.801 E(ELEC)=116.422 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 velocity [A/ps] : -0.01564 0.01156 0.00656 ang. mom. [amu A/ps] : 87713.10269 -76998.91958 84113.77239 kin. ener. [Kcal/mol] : 0.14820 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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)=-20109.992 E(kin)=437.957 temperature=24.945 | | Etotal =-20547.949 grad(E)=11.448 E(BOND)=905.815 E(ANGL)=431.693 | | E(DIHE)=2821.505 E(IMPR)=105.134 E(VDW )=1708.301 E(ELEC)=-26577.097 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=53.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20582.342 E(kin)=457.006 temperature=26.030 | | Etotal =-21039.348 grad(E)=8.012 E(BOND)=793.754 E(ANGL)=334.394 | | E(DIHE)=2816.809 E(IMPR)=78.425 E(VDW )=1768.047 E(ELEC)=-26888.148 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=53.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20413.170 E(kin)=496.505 temperature=28.280 | | Etotal =-20909.674 grad(E)=8.697 E(BOND)=796.760 E(ANGL)=345.244 | | E(DIHE)=2820.045 E(IMPR)=84.228 E(VDW )=1711.889 E(ELEC)=-26724.846 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=52.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.730 E(kin)=33.402 temperature=1.903 | | Etotal =115.587 grad(E)=0.718 E(BOND)=23.009 E(ANGL)=20.807 | | E(DIHE)=1.791 E(IMPR)=3.640 E(VDW )=22.431 E(ELEC)=95.204 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=1.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20639.630 E(kin)=446.838 temperature=25.451 | | Etotal =-21086.468 grad(E)=7.550 E(BOND)=802.346 E(ANGL)=322.271 | | E(DIHE)=2819.846 E(IMPR)=77.154 E(VDW )=1867.905 E(ELEC)=-27031.400 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=51.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20614.599 E(kin)=445.501 temperature=25.375 | | Etotal =-21060.100 grad(E)=7.870 E(BOND)=780.459 E(ANGL)=328.149 | | E(DIHE)=2818.718 E(IMPR)=77.587 E(VDW )=1834.535 E(ELEC)=-26955.521 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=52.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.653 E(kin)=8.975 temperature=0.511 | | Etotal =16.421 grad(E)=0.274 E(BOND)=16.359 E(ANGL)=6.906 | | E(DIHE)=1.451 E(IMPR)=2.072 E(VDW )=27.807 E(ELEC)=42.040 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=1.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20513.884 E(kin)=471.003 temperature=26.827 | | Etotal =-20984.887 grad(E)=8.283 E(BOND)=788.610 E(ANGL)=336.696 | | E(DIHE)=2819.382 E(IMPR)=80.908 E(VDW )=1773.212 E(ELEC)=-26840.184 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=52.253 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.957 E(kin)=35.333 temperature=2.013 | | Etotal =111.678 grad(E)=0.682 E(BOND)=21.563 E(ANGL)=17.702 | | E(DIHE)=1.760 E(IMPR)=4.449 E(VDW )=66.322 E(ELEC)=136.815 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20642.207 E(kin)=446.386 temperature=25.425 | | Etotal =-21088.593 grad(E)=7.670 E(BOND)=793.080 E(ANGL)=314.535 | | E(DIHE)=2822.195 E(IMPR)=80.725 E(VDW )=1851.719 E(ELEC)=-27005.569 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=51.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20642.031 E(kin)=439.359 temperature=25.025 | | Etotal =-21081.389 grad(E)=7.762 E(BOND)=783.489 E(ANGL)=320.180 | | E(DIHE)=2821.000 E(IMPR)=77.843 E(VDW )=1864.282 E(ELEC)=-27003.000 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=51.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.428 E(kin)=6.747 temperature=0.384 | | Etotal =6.910 grad(E)=0.164 E(BOND)=14.263 E(ANGL)=6.607 | | E(DIHE)=1.243 E(IMPR)=1.460 E(VDW )=5.527 E(ELEC)=16.292 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20556.600 E(kin)=460.455 temperature=26.227 | | Etotal =-21017.055 grad(E)=8.109 E(BOND)=786.903 E(ANGL)=331.191 | | E(DIHE)=2819.921 E(IMPR)=79.886 E(VDW )=1803.569 E(ELEC)=-26894.456 | | E(HARM)=0.000 E(CDIH)=3.986 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.437 E(kin)=32.711 temperature=1.863 | | Etotal =101.981 grad(E)=0.616 E(BOND)=19.586 E(ANGL)=16.855 | | E(DIHE)=1.778 E(IMPR)=4.000 E(VDW )=69.179 E(ELEC)=135.861 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=1.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20613.046 E(kin)=425.307 temperature=24.225 | | Etotal =-21038.353 grad(E)=8.136 E(BOND)=807.640 E(ANGL)=337.594 | | E(DIHE)=2811.682 E(IMPR)=78.708 E(VDW )=1836.116 E(ELEC)=-26966.054 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=51.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20631.916 E(kin)=435.079 temperature=24.781 | | Etotal =-21066.995 grad(E)=7.806 E(BOND)=782.772 E(ANGL)=328.151 | | E(DIHE)=2814.747 E(IMPR)=80.187 E(VDW )=1836.497 E(ELEC)=-26965.101 | | E(HARM)=0.000 E(CDIH)=3.949 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.356 E(kin)=4.705 temperature=0.268 | | Etotal =11.825 grad(E)=0.122 E(BOND)=14.965 E(ANGL)=5.913 | | E(DIHE)=2.939 E(IMPR)=1.257 E(VDW )=7.165 E(ELEC)=17.399 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=1.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20575.429 E(kin)=454.111 temperature=25.865 | | Etotal =-21029.540 grad(E)=8.034 E(BOND)=785.870 E(ANGL)=330.431 | | E(DIHE)=2818.627 E(IMPR)=79.961 E(VDW )=1811.801 E(ELEC)=-26912.117 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=51.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.500 E(kin)=30.476 temperature=1.736 | | Etotal =91.119 grad(E)=0.553 E(BOND)=18.625 E(ANGL)=14.951 | | E(DIHE)=3.090 E(IMPR)=3.523 E(VDW )=61.688 E(ELEC)=121.882 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=1.510 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68121 -24.35780 -39.34990 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= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21038.353 grad(E)=8.136 E(BOND)=807.640 E(ANGL)=337.594 | | E(DIHE)=2811.682 E(IMPR)=78.708 E(VDW )=1836.116 E(ELEC)=-26966.054 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=51.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21046.370 grad(E)=7.899 E(BOND)=803.807 E(ANGL)=334.072 | | E(DIHE)=2811.658 E(IMPR)=78.196 E(VDW )=1835.995 E(ELEC)=-26966.053 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=51.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21107.802 grad(E)=5.876 E(BOND)=773.476 E(ANGL)=307.731 | | E(DIHE)=2811.497 E(IMPR)=74.637 E(VDW )=1834.987 E(ELEC)=-26966.047 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=51.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21177.278 grad(E)=4.075 E(BOND)=729.094 E(ANGL)=284.727 | | E(DIHE)=2811.481 E(IMPR)=74.306 E(VDW )=1833.000 E(ELEC)=-26966.018 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=52.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21207.040 grad(E)=5.179 E(BOND)=701.647 E(ANGL)=276.251 | | E(DIHE)=2811.392 E(IMPR)=79.764 E(VDW )=1831.590 E(ELEC)=-26963.621 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=52.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21207.686 grad(E)=4.491 E(BOND)=704.129 E(ANGL)=277.047 | | E(DIHE)=2811.390 E(IMPR)=75.971 E(VDW )=1831.749 E(ELEC)=-26963.925 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=52.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21239.268 grad(E)=2.499 E(BOND)=688.134 E(ANGL)=267.921 | | E(DIHE)=2811.032 E(IMPR)=69.098 E(VDW )=1830.043 E(ELEC)=-26961.299 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=52.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21239.314 grad(E)=2.592 E(BOND)=687.971 E(ANGL)=267.757 | | E(DIHE)=2811.022 E(IMPR)=69.345 E(VDW )=1829.986 E(ELEC)=-26961.195 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=52.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21252.700 grad(E)=1.970 E(BOND)=682.575 E(ANGL)=263.924 | | E(DIHE)=2810.726 E(IMPR)=66.959 E(VDW )=1828.683 E(ELEC)=-26961.398 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=52.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21253.758 grad(E)=2.524 E(BOND)=681.305 E(ANGL)=263.010 | | E(DIHE)=2810.660 E(IMPR)=68.655 E(VDW )=1828.230 E(ELEC)=-26961.475 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=52.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21268.369 grad(E)=3.052 E(BOND)=675.628 E(ANGL)=259.279 | | E(DIHE)=2810.538 E(IMPR)=68.978 E(VDW )=1825.261 E(ELEC)=-26964.066 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=52.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21268.434 grad(E)=3.265 E(BOND)=675.449 E(ANGL)=259.139 | | E(DIHE)=2810.533 E(IMPR)=69.606 E(VDW )=1825.062 E(ELEC)=-26964.251 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=52.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21284.540 grad(E)=2.082 E(BOND)=673.707 E(ANGL)=256.992 | | E(DIHE)=2810.616 E(IMPR)=65.382 E(VDW )=1821.460 E(ELEC)=-26968.847 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=52.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21284.695 grad(E)=2.279 E(BOND)=673.878 E(ANGL)=256.985 | | E(DIHE)=2810.636 E(IMPR)=65.876 E(VDW )=1821.102 E(ELEC)=-26969.340 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=52.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21296.397 grad(E)=1.698 E(BOND)=672.603 E(ANGL)=254.568 | | E(DIHE)=2810.514 E(IMPR)=64.844 E(VDW )=1818.947 E(ELEC)=-26973.962 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=52.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-21299.835 grad(E)=2.495 E(BOND)=673.839 E(ANGL)=253.817 | | E(DIHE)=2810.447 E(IMPR)=66.957 E(VDW )=1817.163 E(ELEC)=-26978.144 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=52.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21314.261 grad(E)=2.935 E(BOND)=677.003 E(ANGL)=250.614 | | E(DIHE)=2810.144 E(IMPR)=68.407 E(VDW )=1813.925 E(ELEC)=-26990.296 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=52.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21314.294 grad(E)=2.799 E(BOND)=676.725 E(ANGL)=250.671 | | E(DIHE)=2810.155 E(IMPR)=67.905 E(VDW )=1814.052 E(ELEC)=-26989.748 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=52.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21331.554 grad(E)=2.058 E(BOND)=679.336 E(ANGL)=248.642 | | E(DIHE)=2810.371 E(IMPR)=65.998 E(VDW )=1811.542 E(ELEC)=-27003.219 | | E(HARM)=0.000 E(CDIH)=3.516 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21332.230 grad(E)=2.463 E(BOND)=680.862 E(ANGL)=248.907 | | E(DIHE)=2810.444 E(IMPR)=67.156 E(VDW )=1811.073 E(ELEC)=-27006.446 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=52.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21343.377 grad(E)=3.084 E(BOND)=684.324 E(ANGL)=248.960 | | E(DIHE)=2810.469 E(IMPR)=68.604 E(VDW )=1809.329 E(ELEC)=-27020.536 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=52.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21343.827 grad(E)=2.545 E(BOND)=683.242 E(ANGL)=248.722 | | E(DIHE)=2810.457 E(IMPR)=66.912 E(VDW )=1809.551 E(ELEC)=-27018.225 | | E(HARM)=0.000 E(CDIH)=3.374 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21354.287 grad(E)=1.951 E(BOND)=687.618 E(ANGL)=248.122 | | E(DIHE)=2810.296 E(IMPR)=65.630 E(VDW )=1808.392 E(ELEC)=-27029.669 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=52.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21354.389 grad(E)=1.762 E(BOND)=686.929 E(ANGL)=248.036 | | E(DIHE)=2810.306 E(IMPR)=65.186 E(VDW )=1808.466 E(ELEC)=-27028.647 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=52.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21360.958 grad(E)=1.393 E(BOND)=686.850 E(ANGL)=246.969 | | E(DIHE)=2810.297 E(IMPR)=63.694 E(VDW )=1807.946 E(ELEC)=-27032.117 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=52.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21361.598 grad(E)=1.839 E(BOND)=687.365 E(ANGL)=246.837 | | E(DIHE)=2810.306 E(IMPR)=64.266 E(VDW )=1807.774 E(ELEC)=-27033.586 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=51.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21366.750 grad(E)=2.678 E(BOND)=686.159 E(ANGL)=246.073 | | E(DIHE)=2810.297 E(IMPR)=65.480 E(VDW )=1807.133 E(ELEC)=-27037.299 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=51.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21367.207 grad(E)=2.043 E(BOND)=686.175 E(ANGL)=246.102 | | E(DIHE)=2810.295 E(IMPR)=64.046 E(VDW )=1807.244 E(ELEC)=-27036.477 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=51.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21375.447 grad(E)=1.339 E(BOND)=683.735 E(ANGL)=245.431 | | E(DIHE)=2810.296 E(IMPR)=62.328 E(VDW )=1806.775 E(ELEC)=-27039.191 | | E(HARM)=0.000 E(CDIH)=3.509 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21377.775 grad(E)=1.761 E(BOND)=683.028 E(ANGL)=245.760 | | E(DIHE)=2810.331 E(IMPR)=63.112 E(VDW )=1806.559 E(ELEC)=-27041.579 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=51.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21387.171 grad(E)=1.256 E(BOND)=679.368 E(ANGL)=245.517 | | E(DIHE)=2810.349 E(IMPR)=62.704 E(VDW )=1806.380 E(ELEC)=-27045.904 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=51.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21387.547 grad(E)=1.502 E(BOND)=679.186 E(ANGL)=245.815 | | E(DIHE)=2810.367 E(IMPR)=63.341 E(VDW )=1806.411 E(ELEC)=-27046.955 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=51.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21391.081 grad(E)=2.588 E(BOND)=677.767 E(ANGL)=245.045 | | E(DIHE)=2810.163 E(IMPR)=66.136 E(VDW )=1806.451 E(ELEC)=-27050.612 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=50.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21392.271 grad(E)=1.649 E(BOND)=677.696 E(ANGL)=245.008 | | E(DIHE)=2810.219 E(IMPR)=63.746 E(VDW )=1806.391 E(ELEC)=-27049.394 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=50.758 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21397.000 grad(E)=1.463 E(BOND)=676.685 E(ANGL)=244.371 | | E(DIHE)=2810.314 E(IMPR)=63.236 E(VDW )=1806.597 E(ELEC)=-27052.099 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=50.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21397.000 grad(E)=1.465 E(BOND)=676.685 E(ANGL)=244.371 | | E(DIHE)=2810.315 E(IMPR)=63.239 E(VDW )=1806.597 E(ELEC)=-27052.103 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=50.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21402.399 grad(E)=1.199 E(BOND)=675.886 E(ANGL)=243.619 | | E(DIHE)=2810.386 E(IMPR)=62.558 E(VDW )=1807.101 E(ELEC)=-27055.546 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=50.254 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21403.798 grad(E)=1.823 E(BOND)=676.037 E(ANGL)=243.566 | | E(DIHE)=2810.470 E(IMPR)=63.522 E(VDW )=1807.623 E(ELEC)=-27058.391 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=50.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.257 grad(E)=2.192 E(BOND)=678.127 E(ANGL)=243.669 | | E(DIHE)=2810.517 E(IMPR)=64.632 E(VDW )=1809.177 E(ELEC)=-27067.415 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=49.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21408.856 grad(E)=1.563 E(BOND)=677.305 E(ANGL)=243.451 | | E(DIHE)=2810.497 E(IMPR)=63.156 E(VDW )=1808.733 E(ELEC)=-27065.112 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=49.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21413.804 grad(E)=1.246 E(BOND)=678.552 E(ANGL)=242.880 | | E(DIHE)=2810.429 E(IMPR)=62.956 E(VDW )=1809.697 E(ELEC)=-27071.442 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=49.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21414.411 grad(E)=1.694 E(BOND)=679.639 E(ANGL)=242.890 | | E(DIHE)=2810.406 E(IMPR)=63.840 E(VDW )=1810.232 E(ELEC)=-27074.556 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=49.883 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21418.450 grad(E)=1.857 E(BOND)=682.598 E(ANGL)=242.591 | | E(DIHE)=2810.245 E(IMPR)=64.292 E(VDW )=1812.225 E(ELEC)=-27083.634 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=49.921 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21418.775 grad(E)=1.415 E(BOND)=681.734 E(ANGL)=242.515 | | E(DIHE)=2810.275 E(IMPR)=63.418 E(VDW )=1811.766 E(ELEC)=-27081.693 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=49.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21423.097 grad(E)=0.968 E(BOND)=681.854 E(ANGL)=241.623 | | E(DIHE)=2810.179 E(IMPR)=62.783 E(VDW )=1813.157 E(ELEC)=-27085.903 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=49.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21423.986 grad(E)=1.314 E(BOND)=682.577 E(ANGL)=241.382 | | E(DIHE)=2810.133 E(IMPR)=63.337 E(VDW )=1814.208 E(ELEC)=-27088.853 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=49.969 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21428.425 grad(E)=1.311 E(BOND)=683.874 E(ANGL)=240.479 | | E(DIHE)=2810.164 E(IMPR)=62.839 E(VDW )=1816.422 E(ELEC)=-27095.500 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=50.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21428.425 grad(E)=1.298 E(BOND)=683.851 E(ANGL)=240.481 | | E(DIHE)=2810.164 E(IMPR)=62.820 E(VDW )=1816.400 E(ELEC)=-27095.436 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=50.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21430.656 grad(E)=2.068 E(BOND)=685.634 E(ANGL)=239.985 | | E(DIHE)=2810.308 E(IMPR)=64.081 E(VDW )=1818.662 E(ELEC)=-27102.763 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=50.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21431.334 grad(E)=1.333 E(BOND)=684.815 E(ANGL)=239.966 | | E(DIHE)=2810.256 E(IMPR)=62.735 E(VDW )=1817.896 E(ELEC)=-27100.383 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=50.033 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21434.942 grad(E)=0.937 E(BOND)=685.166 E(ANGL)=239.886 | | E(DIHE)=2810.261 E(IMPR)=61.894 E(VDW )=1819.558 E(ELEC)=-27105.170 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=50.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21435.164 grad(E)=1.159 E(BOND)=685.515 E(ANGL)=240.022 | | E(DIHE)=2810.271 E(IMPR)=62.105 E(VDW )=1820.111 E(ELEC)=-27106.684 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=50.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21439.062 grad(E)=0.993 E(BOND)=683.665 E(ANGL)=239.529 | | E(DIHE)=2810.217 E(IMPR)=61.940 E(VDW )=1821.977 E(ELEC)=-27109.759 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=49.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21439.623 grad(E)=1.397 E(BOND)=683.145 E(ANGL)=239.579 | | E(DIHE)=2810.201 E(IMPR)=62.514 E(VDW )=1823.058 E(ELEC)=-27111.442 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=49.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21440.317 grad(E)=2.494 E(BOND)=681.213 E(ANGL)=239.436 | | E(DIHE)=2810.146 E(IMPR)=64.764 E(VDW )=1826.164 E(ELEC)=-27115.307 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=49.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21442.040 grad(E)=1.197 E(BOND)=681.810 E(ANGL)=239.313 | | E(DIHE)=2810.162 E(IMPR)=62.230 E(VDW )=1824.702 E(ELEC)=-27113.543 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=49.935 | | 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= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-21444.649 grad(E)=0.767 E(BOND)=680.579 E(ANGL)=238.849 | | E(DIHE)=2810.132 E(IMPR)=61.731 E(VDW )=1825.879 E(ELEC)=-27115.140 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=49.914 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21445.366 grad(E)=0.982 E(BOND)=680.000 E(ANGL)=238.746 | | E(DIHE)=2810.117 E(IMPR)=61.977 E(VDW )=1826.943 E(ELEC)=-27116.522 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=49.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21447.814 grad(E)=0.919 E(BOND)=679.580 E(ANGL)=238.635 | | E(DIHE)=2810.191 E(IMPR)=61.722 E(VDW )=1828.551 E(ELEC)=-27119.864 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=49.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21447.841 grad(E)=1.018 E(BOND)=679.594 E(ANGL)=238.663 | | E(DIHE)=2810.202 E(IMPR)=61.837 E(VDW )=1828.745 E(ELEC)=-27120.253 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=49.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21450.013 grad(E)=1.219 E(BOND)=679.879 E(ANGL)=239.000 | | E(DIHE)=2810.281 E(IMPR)=62.007 E(VDW )=1830.581 E(ELEC)=-27125.012 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=49.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21450.046 grad(E)=1.081 E(BOND)=679.793 E(ANGL)=238.927 | | E(DIHE)=2810.271 E(IMPR)=61.821 E(VDW )=1830.375 E(ELEC)=-27124.495 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=49.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.728 grad(E)=0.889 E(BOND)=680.441 E(ANGL)=238.880 | | E(DIHE)=2810.328 E(IMPR)=61.352 E(VDW )=1831.953 E(ELEC)=-27128.841 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=49.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21452.860 grad(E)=1.090 E(BOND)=680.776 E(ANGL)=238.965 | | E(DIHE)=2810.348 E(IMPR)=61.549 E(VDW )=1832.406 E(ELEC)=-27130.039 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=49.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21454.795 grad(E)=1.508 E(BOND)=681.938 E(ANGL)=238.105 | | E(DIHE)=2810.609 E(IMPR)=62.075 E(VDW )=1834.526 E(ELEC)=-27135.216 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=49.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21455.004 grad(E)=1.122 E(BOND)=681.537 E(ANGL)=238.226 | | E(DIHE)=2810.543 E(IMPR)=61.514 E(VDW )=1834.006 E(ELEC)=-27133.987 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=49.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21457.338 grad(E)=0.825 E(BOND)=682.431 E(ANGL)=237.245 | | E(DIHE)=2810.699 E(IMPR)=61.307 E(VDW )=1835.772 E(ELEC)=-27138.038 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=49.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21457.356 grad(E)=0.897 E(BOND)=682.573 E(ANGL)=237.185 | | E(DIHE)=2810.715 E(IMPR)=61.393 E(VDW )=1835.948 E(ELEC)=-27138.430 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=49.742 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21459.181 grad(E)=0.908 E(BOND)=682.894 E(ANGL)=236.819 | | E(DIHE)=2810.865 E(IMPR)=61.483 E(VDW )=1837.314 E(ELEC)=-27141.778 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=49.761 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21459.282 grad(E)=1.143 E(BOND)=683.092 E(ANGL)=236.778 | | E(DIHE)=2810.912 E(IMPR)=61.762 E(VDW )=1837.730 E(ELEC)=-27142.770 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=49.768 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21461.184 grad(E)=0.891 E(BOND)=683.950 E(ANGL)=236.981 | | E(DIHE)=2811.164 E(IMPR)=61.303 E(VDW )=1839.567 E(ELEC)=-27147.332 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=49.797 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21461.184 grad(E)=0.879 E(BOND)=683.934 E(ANGL)=236.975 | | E(DIHE)=2811.160 E(IMPR)=61.294 E(VDW )=1839.543 E(ELEC)=-27147.275 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=49.797 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.950 grad(E)=0.635 E(BOND)=684.078 E(ANGL)=236.833 | | E(DIHE)=2811.226 E(IMPR)=60.925 E(VDW )=1840.561 E(ELEC)=-27149.770 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=49.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-21463.927 grad(E)=0.858 E(BOND)=684.894 E(ANGL)=236.987 | | E(DIHE)=2811.346 E(IMPR)=60.927 E(VDW )=1842.132 E(ELEC)=-27153.452 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=49.835 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-21465.878 grad(E)=1.253 E(BOND)=684.270 E(ANGL)=236.369 | | E(DIHE)=2811.744 E(IMPR)=60.895 E(VDW )=1844.745 E(ELEC)=-27157.092 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=49.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21466.011 grad(E)=0.989 E(BOND)=684.268 E(ANGL)=236.405 | | E(DIHE)=2811.651 E(IMPR)=60.629 E(VDW )=1844.202 E(ELEC)=-27156.361 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=49.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21467.594 grad(E)=1.186 E(BOND)=683.260 E(ANGL)=236.041 | | E(DIHE)=2811.723 E(IMPR)=60.622 E(VDW )=1846.521 E(ELEC)=-27158.943 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=49.950 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21467.691 grad(E)=0.938 E(BOND)=683.378 E(ANGL)=236.059 | | E(DIHE)=2811.708 E(IMPR)=60.366 E(VDW )=1846.062 E(ELEC)=-27158.446 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=49.936 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21469.402 grad(E)=0.688 E(BOND)=682.823 E(ANGL)=235.813 | | E(DIHE)=2811.592 E(IMPR)=60.090 E(VDW )=1847.904 E(ELEC)=-27160.840 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=49.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21469.448 grad(E)=0.794 E(BOND)=682.786 E(ANGL)=235.811 | | E(DIHE)=2811.576 E(IMPR)=60.187 E(VDW )=1848.266 E(ELEC)=-27161.298 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=49.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21470.976 grad(E)=0.709 E(BOND)=682.718 E(ANGL)=235.742 | | E(DIHE)=2811.486 E(IMPR)=60.085 E(VDW )=1849.875 E(ELEC)=-27164.182 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=50.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21471.040 grad(E)=0.860 E(BOND)=682.784 E(ANGL)=235.781 | | E(DIHE)=2811.467 E(IMPR)=60.223 E(VDW )=1850.286 E(ELEC)=-27164.904 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=50.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21472.033 grad(E)=1.199 E(BOND)=683.039 E(ANGL)=235.899 | | E(DIHE)=2811.379 E(IMPR)=60.636 E(VDW )=1852.346 E(ELEC)=-27168.665 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=50.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21472.197 grad(E)=0.842 E(BOND)=682.898 E(ANGL)=235.817 | | E(DIHE)=2811.400 E(IMPR)=60.223 E(VDW )=1851.775 E(ELEC)=-27167.638 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=50.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21473.599 grad(E)=0.673 E(BOND)=682.890 E(ANGL)=235.735 | | E(DIHE)=2811.352 E(IMPR)=60.010 E(VDW )=1853.208 E(ELEC)=-27170.051 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=50.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21473.724 grad(E)=0.869 E(BOND)=682.994 E(ANGL)=235.776 | | E(DIHE)=2811.336 E(IMPR)=60.157 E(VDW )=1853.792 E(ELEC)=-27171.012 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=50.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.067 grad(E)=0.931 E(BOND)=683.283 E(ANGL)=235.579 | | E(DIHE)=2811.382 E(IMPR)=60.023 E(VDW )=1855.866 E(ELEC)=-27174.383 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=50.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21475.087 grad(E)=0.828 E(BOND)=683.223 E(ANGL)=235.578 | | E(DIHE)=2811.376 E(IMPR)=59.930 E(VDW )=1855.640 E(ELEC)=-27174.023 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=50.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21476.738 grad(E)=0.556 E(BOND)=683.715 E(ANGL)=235.192 | | E(DIHE)=2811.347 E(IMPR)=59.717 E(VDW )=1857.428 E(ELEC)=-27177.353 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=50.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21476.963 grad(E)=0.717 E(BOND)=684.173 E(ANGL)=235.122 | | E(DIHE)=2811.340 E(IMPR)=59.878 E(VDW )=1858.397 E(ELEC)=-27179.115 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=50.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21478.364 grad(E)=0.841 E(BOND)=685.195 E(ANGL)=235.114 | | E(DIHE)=2811.201 E(IMPR)=60.190 E(VDW )=1860.517 E(ELEC)=-27183.790 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=50.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.364 grad(E)=0.847 E(BOND)=685.205 E(ANGL)=235.116 | | E(DIHE)=2811.200 E(IMPR)=60.198 E(VDW )=1860.533 E(ELEC)=-27183.824 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=50.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21479.243 grad(E)=1.036 E(BOND)=686.301 E(ANGL)=234.908 | | E(DIHE)=2811.123 E(IMPR)=60.807 E(VDW )=1862.623 E(ELEC)=-27188.205 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=50.001 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21479.385 grad(E)=0.724 E(BOND)=685.935 E(ANGL)=234.923 | | E(DIHE)=2811.142 E(IMPR)=60.385 E(VDW )=1862.049 E(ELEC)=-27187.018 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=50.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21480.503 grad(E)=0.525 E(BOND)=686.005 E(ANGL)=234.445 | | E(DIHE)=2811.189 E(IMPR)=60.362 E(VDW )=1863.053 E(ELEC)=-27188.777 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=49.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-21480.930 grad(E)=0.734 E(BOND)=686.341 E(ANGL)=234.081 | | E(DIHE)=2811.249 E(IMPR)=60.677 E(VDW )=1864.188 E(ELEC)=-27190.719 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=49.969 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21482.150 grad(E)=1.082 E(BOND)=686.264 E(ANGL)=233.757 | | E(DIHE)=2811.311 E(IMPR)=60.809 E(VDW )=1866.233 E(ELEC)=-27193.806 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=49.976 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21482.206 grad(E)=0.888 E(BOND)=686.223 E(ANGL)=233.775 | | E(DIHE)=2811.298 E(IMPR)=60.623 E(VDW )=1865.872 E(ELEC)=-27193.272 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=49.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21483.263 grad(E)=0.898 E(BOND)=686.160 E(ANGL)=233.880 | | E(DIHE)=2811.323 E(IMPR)=60.576 E(VDW )=1867.604 E(ELEC)=-27196.074 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=50.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21483.295 grad(E)=0.760 E(BOND)=686.135 E(ANGL)=233.843 | | E(DIHE)=2811.318 E(IMPR)=60.458 E(VDW )=1867.347 E(ELEC)=-27195.665 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=49.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21484.449 grad(E)=0.515 E(BOND)=685.962 E(ANGL)=234.044 | | E(DIHE)=2811.384 E(IMPR)=60.211 E(VDW )=1868.421 E(ELEC)=-27197.734 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=50.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21484.739 grad(E)=0.681 E(BOND)=686.006 E(ANGL)=234.335 | | E(DIHE)=2811.447 E(IMPR)=60.308 E(VDW )=1869.313 E(ELEC)=-27199.410 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=50.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21485.817 grad(E)=0.797 E(BOND)=685.701 E(ANGL)=234.409 | | E(DIHE)=2811.672 E(IMPR)=60.334 E(VDW )=1870.860 E(ELEC)=-27202.094 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=50.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21485.822 grad(E)=0.746 E(BOND)=685.703 E(ANGL)=234.394 | | E(DIHE)=2811.658 E(IMPR)=60.290 E(VDW )=1870.760 E(ELEC)=-27201.924 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=50.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21486.871 grad(E)=0.658 E(BOND)=685.461 E(ANGL)=234.256 | | E(DIHE)=2811.700 E(IMPR)=60.141 E(VDW )=1872.299 E(ELEC)=-27204.030 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=49.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21486.872 grad(E)=0.639 E(BOND)=685.460 E(ANGL)=234.256 | | E(DIHE)=2811.698 E(IMPR)=60.128 E(VDW )=1872.253 E(ELEC)=-27203.968 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=49.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21487.872 grad(E)=0.590 E(BOND)=685.040 E(ANGL)=233.986 | | E(DIHE)=2811.606 E(IMPR)=60.131 E(VDW )=1873.422 E(ELEC)=-27205.297 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=49.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21487.965 grad(E)=0.785 E(BOND)=684.950 E(ANGL)=233.927 | | E(DIHE)=2811.571 E(IMPR)=60.300 E(VDW )=1873.914 E(ELEC)=-27205.845 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=49.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21488.862 grad(E)=0.765 E(BOND)=684.960 E(ANGL)=233.837 | | E(DIHE)=2811.548 E(IMPR)=60.267 E(VDW )=1875.653 E(ELEC)=-27208.325 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=50.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21488.892 grad(E)=0.643 E(BOND)=684.924 E(ANGL)=233.828 | | E(DIHE)=2811.550 E(IMPR)=60.169 E(VDW )=1875.385 E(ELEC)=-27207.949 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=50.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21489.785 grad(E)=0.486 E(BOND)=685.056 E(ANGL)=233.884 | | E(DIHE)=2811.643 E(IMPR)=60.103 E(VDW )=1876.335 E(ELEC)=-27210.079 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=50.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21489.974 grad(E)=0.682 E(BOND)=685.271 E(ANGL)=234.007 | | E(DIHE)=2811.718 E(IMPR)=60.276 E(VDW )=1877.025 E(ELEC)=-27211.600 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=50.072 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21490.730 grad(E)=0.991 E(BOND)=685.970 E(ANGL)=234.420 | | E(DIHE)=2811.838 E(IMPR)=60.444 E(VDW )=1878.692 E(ELEC)=-27215.433 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=50.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21490.805 grad(E)=0.750 E(BOND)=685.763 E(ANGL)=234.293 | | E(DIHE)=2811.809 E(IMPR)=60.242 E(VDW )=1878.302 E(ELEC)=-27214.549 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=50.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21491.699 grad(E)=0.588 E(BOND)=686.272 E(ANGL)=234.436 | | E(DIHE)=2811.817 E(IMPR)=60.116 E(VDW )=1879.606 E(ELEC)=-27217.185 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=50.072 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21491.704 grad(E)=0.629 E(BOND)=686.327 E(ANGL)=234.457 | | E(DIHE)=2811.819 E(IMPR)=60.147 E(VDW )=1879.713 E(ELEC)=-27217.397 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=50.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21492.636 grad(E)=0.438 E(BOND)=686.444 E(ANGL)=234.159 | | E(DIHE)=2811.777 E(IMPR)=60.040 E(VDW )=1880.692 E(ELEC)=-27218.916 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=50.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21492.897 grad(E)=0.590 E(BOND)=686.732 E(ANGL)=234.030 | | E(DIHE)=2811.749 E(IMPR)=60.152 E(VDW )=1881.568 E(ELEC)=-27220.247 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=50.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-21493.769 grad(E)=0.880 E(BOND)=687.154 E(ANGL)=233.641 | | E(DIHE)=2811.828 E(IMPR)=60.296 E(VDW )=1883.233 E(ELEC)=-27223.180 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=50.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21493.793 grad(E)=0.754 E(BOND)=687.060 E(ANGL)=233.675 | | E(DIHE)=2811.816 E(IMPR)=60.192 E(VDW )=1882.996 E(ELEC)=-27222.769 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=50.033 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21494.649 grad(E)=0.630 E(BOND)=687.615 E(ANGL)=233.709 | | E(DIHE)=2811.888 E(IMPR)=59.948 E(VDW )=1884.457 E(ELEC)=-27225.568 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=50.019 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21494.651 grad(E)=0.605 E(BOND)=687.584 E(ANGL)=233.701 | | E(DIHE)=2811.885 E(IMPR)=59.937 E(VDW )=1884.395 E(ELEC)=-27225.452 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=50.019 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.500 grad(E)=0.455 E(BOND)=687.470 E(ANGL)=233.855 | | E(DIHE)=2811.883 E(IMPR)=59.852 E(VDW )=1885.265 E(ELEC)=-27227.003 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=49.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.806 grad(E)=0.664 E(BOND)=687.528 E(ANGL)=234.134 | | E(DIHE)=2811.886 E(IMPR)=60.016 E(VDW )=1886.199 E(ELEC)=-27228.633 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=49.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21496.458 grad(E)=1.004 E(BOND)=687.026 E(ANGL)=234.456 | | E(DIHE)=2811.855 E(IMPR)=60.185 E(VDW )=1887.966 E(ELEC)=-27230.924 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=49.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21496.610 grad(E)=0.679 E(BOND)=687.114 E(ANGL)=234.318 | | E(DIHE)=2811.862 E(IMPR)=59.902 E(VDW )=1887.425 E(ELEC)=-27230.234 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=49.885 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21497.400 grad(E)=0.642 E(BOND)=686.528 E(ANGL)=234.291 | | E(DIHE)=2811.835 E(IMPR)=59.815 E(VDW )=1888.618 E(ELEC)=-27231.554 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=49.834 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21497.400 grad(E)=0.630 E(BOND)=686.536 E(ANGL)=234.290 | | E(DIHE)=2811.835 E(IMPR)=59.808 E(VDW )=1888.596 E(ELEC)=-27231.530 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=49.835 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.109 grad(E)=0.632 E(BOND)=686.242 E(ANGL)=234.242 | | E(DIHE)=2811.871 E(IMPR)=59.758 E(VDW )=1889.595 E(ELEC)=-27232.913 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=49.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21498.110 grad(E)=0.653 E(BOND)=686.236 E(ANGL)=234.243 | | E(DIHE)=2811.872 E(IMPR)=59.772 E(VDW )=1889.631 E(ELEC)=-27232.962 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=49.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.939 grad(E)=0.481 E(BOND)=686.389 E(ANGL)=234.344 | | E(DIHE)=2811.969 E(IMPR)=59.579 E(VDW )=1890.657 E(ELEC)=-27234.855 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=49.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21498.962 grad(E)=0.555 E(BOND)=686.456 E(ANGL)=234.387 | | E(DIHE)=2811.989 E(IMPR)=59.617 E(VDW )=1890.866 E(ELEC)=-27235.233 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=49.694 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21499.784 grad(E)=0.428 E(BOND)=686.800 E(ANGL)=234.501 | | E(DIHE)=2811.970 E(IMPR)=59.532 E(VDW )=1891.711 E(ELEC)=-27237.112 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=49.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21499.893 grad(E)=0.568 E(BOND)=687.081 E(ANGL)=234.626 | | E(DIHE)=2811.963 E(IMPR)=59.624 E(VDW )=1892.160 E(ELEC)=-27238.089 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=49.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21500.534 grad(E)=0.895 E(BOND)=687.385 E(ANGL)=234.507 | | E(DIHE)=2812.032 E(IMPR)=59.812 E(VDW )=1893.304 E(ELEC)=-27240.352 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=49.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21500.603 grad(E)=0.674 E(BOND)=687.266 E(ANGL)=234.505 | | E(DIHE)=2812.013 E(IMPR)=59.634 E(VDW )=1893.028 E(ELEC)=-27239.816 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=49.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.298 grad(E)=0.549 E(BOND)=687.442 E(ANGL)=234.360 | | E(DIHE)=2812.098 E(IMPR)=59.524 E(VDW )=1893.833 E(ELEC)=-27241.378 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=49.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.298 grad(E)=0.539 E(BOND)=687.436 E(ANGL)=234.361 | | E(DIHE)=2812.096 E(IMPR)=59.518 E(VDW )=1893.817 E(ELEC)=-27241.347 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=49.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.968 grad(E)=0.395 E(BOND)=687.484 E(ANGL)=234.371 | | E(DIHE)=2812.097 E(IMPR)=59.466 E(VDW )=1894.281 E(ELEC)=-27242.425 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=49.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-21502.214 grad(E)=0.549 E(BOND)=687.695 E(ANGL)=234.482 | | E(DIHE)=2812.106 E(IMPR)=59.595 E(VDW )=1894.791 E(ELEC)=-27243.578 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=49.548 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-21502.639 grad(E)=1.029 E(BOND)=688.417 E(ANGL)=234.685 | | E(DIHE)=2812.097 E(IMPR)=59.878 E(VDW )=1895.826 E(ELEC)=-27246.262 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=49.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21502.810 grad(E)=0.651 E(BOND)=688.109 E(ANGL)=234.575 | | E(DIHE)=2812.098 E(IMPR)=59.567 E(VDW )=1895.460 E(ELEC)=-27245.328 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=49.539 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21503.409 grad(E)=0.534 E(BOND)=688.564 E(ANGL)=234.631 | | E(DIHE)=2812.104 E(IMPR)=59.414 E(VDW )=1896.123 E(ELEC)=-27247.034 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=49.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21503.409 grad(E)=0.536 E(BOND)=688.567 E(ANGL)=234.632 | | E(DIHE)=2812.104 E(IMPR)=59.415 E(VDW )=1896.126 E(ELEC)=-27247.042 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=49.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21504.010 grad(E)=0.383 E(BOND)=688.522 E(ANGL)=234.519 | | E(DIHE)=2812.139 E(IMPR)=59.240 E(VDW )=1896.507 E(ELEC)=-27247.776 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=49.566 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21504.204 grad(E)=0.516 E(BOND)=688.593 E(ANGL)=234.480 | | E(DIHE)=2812.181 E(IMPR)=59.252 E(VDW )=1896.889 E(ELEC)=-27248.491 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=49.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21504.959 grad(E)=0.591 E(BOND)=687.978 E(ANGL)=234.264 | | E(DIHE)=2812.201 E(IMPR)=59.171 E(VDW )=1897.576 E(ELEC)=-27248.933 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=49.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21504.959 grad(E)=0.606 E(BOND)=687.968 E(ANGL)=234.262 | | E(DIHE)=2812.202 E(IMPR)=59.178 E(VDW )=1897.594 E(ELEC)=-27248.944 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=49.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.302 grad(E)=0.857 E(BOND)=687.666 E(ANGL)=234.116 | | E(DIHE)=2812.174 E(IMPR)=59.398 E(VDW )=1898.327 E(ELEC)=-27249.705 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=49.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21505.448 grad(E)=0.526 E(BOND)=687.732 E(ANGL)=234.139 | | E(DIHE)=2812.182 E(IMPR)=59.130 E(VDW )=1898.064 E(ELEC)=-27249.438 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=49.642 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21506.020 grad(E)=0.377 E(BOND)=687.686 E(ANGL)=234.067 | | E(DIHE)=2812.169 E(IMPR)=59.062 E(VDW )=1898.406 E(ELEC)=-27250.206 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=49.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21506.237 grad(E)=0.512 E(BOND)=687.779 E(ANGL)=234.075 | | E(DIHE)=2812.159 E(IMPR)=59.144 E(VDW )=1898.792 E(ELEC)=-27251.049 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=49.667 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21506.652 grad(E)=0.843 E(BOND)=687.746 E(ANGL)=234.318 | | E(DIHE)=2812.120 E(IMPR)=59.269 E(VDW )=1899.529 E(ELEC)=-27252.554 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=49.711 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21506.745 grad(E)=0.579 E(BOND)=687.717 E(ANGL)=234.221 | | E(DIHE)=2812.131 E(IMPR)=59.083 E(VDW )=1899.305 E(ELEC)=-27252.104 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=49.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.331 grad(E)=0.457 E(BOND)=687.504 E(ANGL)=234.365 | | E(DIHE)=2812.088 E(IMPR)=58.934 E(VDW )=1899.852 E(ELEC)=-27252.969 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=49.736 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21507.346 grad(E)=0.524 E(BOND)=687.489 E(ANGL)=234.405 | | E(DIHE)=2812.081 E(IMPR)=58.956 E(VDW )=1899.953 E(ELEC)=-27253.125 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=49.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.813 grad(E)=0.593 E(BOND)=687.136 E(ANGL)=234.330 | | E(DIHE)=2812.109 E(IMPR)=58.939 E(VDW )=1900.492 E(ELEC)=-27253.723 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=49.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21507.815 grad(E)=0.567 E(BOND)=687.149 E(ANGL)=234.331 | | E(DIHE)=2812.108 E(IMPR)=58.923 E(VDW )=1900.467 E(ELEC)=-27253.696 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=49.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.411 grad(E)=0.385 E(BOND)=686.921 E(ANGL)=234.150 | | E(DIHE)=2812.202 E(IMPR)=58.691 E(VDW )=1900.976 E(ELEC)=-27254.295 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=49.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21508.459 grad(E)=0.471 E(BOND)=686.886 E(ANGL)=234.114 | | E(DIHE)=2812.239 E(IMPR)=58.689 E(VDW )=1901.169 E(ELEC)=-27254.518 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=49.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21509.040 grad(E)=0.385 E(BOND)=687.116 E(ANGL)=234.061 | | E(DIHE)=2812.244 E(IMPR)=58.555 E(VDW )=1901.603 E(ELEC)=-27255.608 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=49.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21509.115 grad(E)=0.512 E(BOND)=687.300 E(ANGL)=234.077 | | E(DIHE)=2812.249 E(IMPR)=58.586 E(VDW )=1901.829 E(ELEC)=-27256.162 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=49.797 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21509.492 grad(E)=0.802 E(BOND)=688.049 E(ANGL)=234.021 | | E(DIHE)=2812.309 E(IMPR)=58.821 E(VDW )=1902.350 E(ELEC)=-27258.006 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=49.765 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21509.575 grad(E)=0.547 E(BOND)=687.794 E(ANGL)=234.015 | | E(DIHE)=2812.290 E(IMPR)=58.617 E(VDW )=1902.192 E(ELEC)=-27257.458 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=49.774 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21510.125 grad(E)=0.412 E(BOND)=688.320 E(ANGL)=233.797 | | E(DIHE)=2812.340 E(IMPR)=58.623 E(VDW )=1902.532 E(ELEC)=-27258.636 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=49.730 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21510.146 grad(E)=0.482 E(BOND)=688.475 E(ANGL)=233.762 | | E(DIHE)=2812.353 E(IMPR)=58.683 E(VDW )=1902.616 E(ELEC)=-27258.919 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=49.720 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21510.734 grad(E)=0.389 E(BOND)=688.464 E(ANGL)=233.410 | | E(DIHE)=2812.330 E(IMPR)=58.682 E(VDW )=1903.002 E(ELEC)=-27259.479 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=49.676 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21510.790 grad(E)=0.503 E(BOND)=688.513 E(ANGL)=233.295 | | E(DIHE)=2812.323 E(IMPR)=58.775 E(VDW )=1903.167 E(ELEC)=-27259.712 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=49.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21511.106 grad(E)=0.888 E(BOND)=688.261 E(ANGL)=233.040 | | E(DIHE)=2812.387 E(IMPR)=59.138 E(VDW )=1903.695 E(ELEC)=-27260.440 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=49.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21511.217 grad(E)=0.570 E(BOND)=688.308 E(ANGL)=233.105 | | E(DIHE)=2812.364 E(IMPR)=58.865 E(VDW )=1903.514 E(ELEC)=-27260.196 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=49.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.723 grad(E)=0.380 E(BOND)=688.168 E(ANGL)=233.120 | | E(DIHE)=2812.436 E(IMPR)=58.772 E(VDW )=1903.841 E(ELEC)=-27260.821 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=49.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21511.742 grad(E)=0.438 E(BOND)=688.161 E(ANGL)=233.140 | | E(DIHE)=2812.453 E(IMPR)=58.803 E(VDW )=1903.919 E(ELEC)=-27260.964 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=49.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.189 grad(E)=0.356 E(BOND)=688.096 E(ANGL)=233.261 | | E(DIHE)=2812.466 E(IMPR)=58.720 E(VDW )=1904.159 E(ELEC)=-27261.566 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=49.498 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.303 grad(E)=0.518 E(BOND)=688.115 E(ANGL)=233.406 | | E(DIHE)=2812.478 E(IMPR)=58.774 E(VDW )=1904.360 E(ELEC)=-27262.056 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=49.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.666 grad(E)=0.681 E(BOND)=687.933 E(ANGL)=233.504 | | E(DIHE)=2812.430 E(IMPR)=58.920 E(VDW )=1904.889 E(ELEC)=-27262.907 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=49.392 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21512.717 grad(E)=0.490 E(BOND)=687.956 E(ANGL)=233.463 | | E(DIHE)=2812.442 E(IMPR)=58.780 E(VDW )=1904.749 E(ELEC)=-27262.686 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=49.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.179 grad(E)=0.365 E(BOND)=687.601 E(ANGL)=233.297 | | E(DIHE)=2812.427 E(IMPR)=58.776 E(VDW )=1905.109 E(ELEC)=-27262.967 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=49.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21513.228 grad(E)=0.462 E(BOND)=687.482 E(ANGL)=233.249 | | E(DIHE)=2812.422 E(IMPR)=58.858 E(VDW )=1905.273 E(ELEC)=-27263.092 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=49.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21513.688 grad(E)=0.499 E(BOND)=687.085 E(ANGL)=233.138 | | E(DIHE)=2812.519 E(IMPR)=58.783 E(VDW )=1905.689 E(ELEC)=-27263.468 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=49.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21513.688 grad(E)=0.487 E(BOND)=687.092 E(ANGL)=233.139 | | E(DIHE)=2812.516 E(IMPR)=58.777 E(VDW )=1905.678 E(ELEC)=-27263.458 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=49.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.112 grad(E)=0.520 E(BOND)=687.068 E(ANGL)=233.197 | | E(DIHE)=2812.517 E(IMPR)=58.779 E(VDW )=1906.062 E(ELEC)=-27264.294 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=49.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.115 grad(E)=0.483 E(BOND)=687.064 E(ANGL)=233.189 | | E(DIHE)=2812.517 E(IMPR)=58.758 E(VDW )=1906.034 E(ELEC)=-27264.235 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=49.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.565 grad(E)=0.477 E(BOND)=687.405 E(ANGL)=233.274 | | E(DIHE)=2812.439 E(IMPR)=58.781 E(VDW )=1906.345 E(ELEC)=-27265.394 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=49.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.568 grad(E)=0.515 E(BOND)=687.444 E(ANGL)=233.287 | | E(DIHE)=2812.432 E(IMPR)=58.805 E(VDW )=1906.373 E(ELEC)=-27265.497 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=49.382 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.931 grad(E)=0.532 E(BOND)=687.942 E(ANGL)=233.303 | | E(DIHE)=2812.380 E(IMPR)=58.849 E(VDW )=1906.670 E(ELEC)=-27266.740 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=49.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.946 grad(E)=0.439 E(BOND)=687.847 E(ANGL)=233.293 | | E(DIHE)=2812.388 E(IMPR)=58.788 E(VDW )=1906.619 E(ELEC)=-27266.532 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=49.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.360 grad(E)=0.312 E(BOND)=687.995 E(ANGL)=233.127 | | E(DIHE)=2812.382 E(IMPR)=58.748 E(VDW )=1906.761 E(ELEC)=-27267.084 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=49.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.521 grad(E)=0.412 E(BOND)=688.269 E(ANGL)=233.011 | | E(DIHE)=2812.378 E(IMPR)=58.814 E(VDW )=1906.927 E(ELEC)=-27267.699 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=49.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-21515.874 grad(E)=0.671 E(BOND)=688.448 E(ANGL)=232.670 | | E(DIHE)=2812.291 E(IMPR)=59.058 E(VDW )=1907.208 E(ELEC)=-27268.374 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=49.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21515.903 grad(E)=0.523 E(BOND)=688.388 E(ANGL)=232.731 | | E(DIHE)=2812.310 E(IMPR)=58.938 E(VDW )=1907.146 E(ELEC)=-27268.228 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=49.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.328 grad(E)=0.385 E(BOND)=688.464 E(ANGL)=232.600 | | E(DIHE)=2812.285 E(IMPR)=58.854 E(VDW )=1907.373 E(ELEC)=-27268.760 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=49.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21516.333 grad(E)=0.426 E(BOND)=688.485 E(ANGL)=232.590 | | E(DIHE)=2812.282 E(IMPR)=58.872 E(VDW )=1907.401 E(ELEC)=-27268.825 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=49.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.730 grad(E)=0.322 E(BOND)=688.434 E(ANGL)=232.686 | | E(DIHE)=2812.325 E(IMPR)=58.743 E(VDW )=1907.537 E(ELEC)=-27269.365 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=49.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.834 grad(E)=0.448 E(BOND)=688.454 E(ANGL)=232.808 | | E(DIHE)=2812.364 E(IMPR)=58.745 E(VDW )=1907.656 E(ELEC)=-27269.815 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=49.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21517.031 grad(E)=0.800 E(BOND)=688.351 E(ANGL)=233.145 | | E(DIHE)=2812.298 E(IMPR)=58.928 E(VDW )=1907.857 E(ELEC)=-27270.617 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=49.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21517.145 grad(E)=0.481 E(BOND)=688.356 E(ANGL)=232.998 | | E(DIHE)=2812.322 E(IMPR)=58.729 E(VDW )=1907.778 E(ELEC)=-27270.315 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=49.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.522 grad(E)=0.336 E(BOND)=688.148 E(ANGL)=233.075 | | E(DIHE)=2812.255 E(IMPR)=58.696 E(VDW )=1907.873 E(ELEC)=-27270.575 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=49.762 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21517.539 grad(E)=0.401 E(BOND)=688.111 E(ANGL)=233.107 | | E(DIHE)=2812.238 E(IMPR)=58.735 E(VDW )=1907.900 E(ELEC)=-27270.643 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=49.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.928 grad(E)=0.298 E(BOND)=687.806 E(ANGL)=232.906 | | E(DIHE)=2812.257 E(IMPR)=58.706 E(VDW )=1907.961 E(ELEC)=-27270.611 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=49.786 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21518.053 grad(E)=0.412 E(BOND)=687.594 E(ANGL)=232.764 | | E(DIHE)=2812.278 E(IMPR)=58.780 E(VDW )=1908.028 E(ELEC)=-27270.578 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=49.802 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.941 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.231 E(NOE)= 2.678 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.381 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.241 E(NOE)= 2.904 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.475 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.205 E(NOE)= 2.096 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.575 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.225 E(NOE)= 2.532 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.912 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.999 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.139 E(NOE)= 0.962 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.941 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.231 E(NOE)= 2.678 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.965 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.245 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.381 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.241 E(NOE)= 2.904 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.590 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.140 E(NOE)= 0.978 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.632 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.485 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.185 E(NOE)= 1.717 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.846 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.146 E(NOE)= 1.065 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.475 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.205 E(NOE)= 2.096 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.661 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.863 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.817 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 256 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD1 R= 4.695 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.165 E(NOE)= 1.364 ========== spectrum 1 restraint 271 ========== set-i-atoms 123 LEU HB2 set-j-atoms 123 LEU HG R= 2.874 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.164 E(NOE)= 1.343 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.712 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.673 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.499 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.139 E(NOE)= 0.959 ========== spectrum 1 restraint 672 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HB1 R= 3.686 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.929 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.430 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.178 E(NOE)= 1.580 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.571 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.671 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.191 E(NOE)= 1.817 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.313 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.564 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.146 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.575 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.225 E(NOE)= 2.532 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.260479E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.539 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.539361 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.278 1.329 -0.051 0.649 250.000 ( 30 CA | 30 CB ) 1.480 1.530 -0.050 0.625 250.000 ( 95 C | 96 N ) 1.277 1.329 -0.052 0.678 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.802 250.000 ( 111 N | 111 CA ) 1.400 1.458 -0.058 0.838 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187654E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 HN | 30 N | 30 CA ) 114.152 119.237 -5.085 0.394 50.000 ( 31 HN | 31 N | 31 CA ) 114.081 119.237 -5.155 0.405 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.370 109.283 -5.913 0.533 50.000 ( 38 HN | 38 N | 38 CA ) 113.378 119.237 -5.859 0.523 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.219 109.283 -5.065 0.391 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.338 108.724 -7.386 0.831 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.200 108.724 5.477 0.457 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.958 108.693 5.265 0.422 50.000 ( 40 N | 40 CA | 40 C ) 105.521 111.140 -5.618 2.404 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 99.617 109.500 -9.883 1.488 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.516 120.002 -5.485 0.458 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.549 108.128 6.421 0.628 50.000 ( 80 HN | 80 N | 80 CA ) 114.016 119.237 -5.221 0.415 50.000 ( 97 HN | 97 N | 97 CA ) 114.128 119.237 -5.109 0.398 50.000 ( 105 CA | 105 CB | 105 HB2 ) 101.716 109.283 -7.568 0.872 50.000 ( 111 N | 111 CA | 111 C ) 103.909 111.140 -7.231 3.982 250.000 ( 121 CA | 121 CB | 121 HB1 ) 101.917 109.283 -7.366 0.826 50.000 ( 123 CB | 123 CG | 123 HG ) 101.624 109.249 -7.624 0.885 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.028 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02772 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 174.194 180.000 5.806 1.027 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 174.287 180.000 5.713 0.994 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -173.376 180.000 -6.624 1.337 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 172.965 180.000 7.035 1.508 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.830 180.000 -5.170 0.814 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.263 180.000 5.737 1.003 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.755 180.000 -7.245 1.599 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.647 180.000 5.353 0.873 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.682 180.000 -6.318 1.216 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.239 180.000 -6.761 1.393 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -172.920 180.000 -7.080 1.527 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.564 180.000 -5.436 0.900 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 168.208 180.000 11.792 4.236 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -171.704 180.000 -8.296 2.097 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.195 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19499 (real) X-PLOR> evaluate ($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 5890 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5890 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 197280 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4381.619 grad(E)=2.481 E(BOND)=62.946 E(ANGL)=183.110 | | E(DIHE)=562.456 E(IMPR)=58.780 E(VDW )=-524.454 E(ELEC)=-4777.537 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=49.802 | | 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 | ------------------------------------------------------------------------------- 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 5890 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_9.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= 5890 current= 0 HEAP: maximum use= 2694591 current use= 822672 X-PLOR: total CPU time= 1078.8000 s X-PLOR: entry time at 09:26:14 11-Sep-04 X-PLOR: exit time at 09:44:14 11-Sep-04