XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:25:44 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/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_3.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -723.384 COOR>REMARK E-NOE_restraints: 61.9126 COOR>REMARK E-CDIH_restraints: 1.65617 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.9043E-02 COOR>REMARK RMS-CDIH_restraints: 0.383331 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 2 22 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:27 created by user: COOR>ATOM 1 HA MET 1 1.373 0.031 -2.066 1.00 0.00 COOR>ATOM 2 CB MET 1 2.970 1.238 -1.303 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: waterrefine3.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.862000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.653000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.365000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.372000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.692000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.868000 X-PLOR>evaluate ($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= 1972(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 132(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2620(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2026(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 150(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2674(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2038(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2686(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2038(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2686(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2371(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 265(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3019(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2497(MAXA= 36000) NBOND= 2343(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3145(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2497(MAXA= 36000) NBOND= 2343(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3145(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2548(MAXA= 36000) NBOND= 2377(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3196(MAXA= 36000) NBOND= 2809(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2707(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3355(MAXA= 36000) NBOND= 2915(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3508(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3058(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3706(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 4190(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3187(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3835(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 753(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3187(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3835(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 753(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3361(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4009(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3364(MAXA= 36000) NBOND= 2921(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4012(MAXA= 36000) NBOND= 3353(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 4148(MAXT= 36000) NGRP= 668(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 4364(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 4149(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4231(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 4365(MAXT= 36000) NGRP= 885(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4409(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3919(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4567(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 4477(MAXT= 36000) NGRP= 997(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4717(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4717(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4717(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4717(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4717(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4717(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 850(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4774(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4546(MAXT= 36000) NGRP= 1066(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 4385(MAXT= 36000) NGRP= 905(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3971(MAXB= 36000) NTHETA= 4601(MAXT= 36000) NGRP= 1121(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 4394(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4966(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4610(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 4394(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4966(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4610(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4442(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4658(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4681(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4915(MAXA= 36000) NBOND= 3955(MAXB= 36000) NTHETA= 4593(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5563(MAXA= 36000) NBOND= 4387(MAXB= 36000) NTHETA= 4809(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4975(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4613(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5623(MAXA= 36000) NBOND= 4427(MAXB= 36000) NTHETA= 4829(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4999(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4621(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5647(MAXA= 36000) NBOND= 4443(MAXB= 36000) NTHETA= 4837(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5107(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4657(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5755(MAXA= 36000) NBOND= 4515(MAXB= 36000) NTHETA= 4873(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5368(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6016(MAXA= 36000) NBOND= 4689(MAXB= 36000) NTHETA= 4960(MAXT= 36000) NGRP= 1480(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4307(MAXB= 36000) NTHETA= 4769(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4307(MAXB= 36000) NTHETA= 4769(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4307(MAXB= 36000) NTHETA= 4769(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 4985(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 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= 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= 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= 5494(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 5002(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4415(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 4847(MAXB= 36000) NTHETA= 5039(MAXT= 36000) NGRP= 1559(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5653(MAXA= 36000) NBOND= 4447(MAXB= 36000) NTHETA= 4839(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6301(MAXA= 36000) NBOND= 4879(MAXB= 36000) NTHETA= 5055(MAXT= 36000) NGRP= 1575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5653(MAXA= 36000) NBOND= 4447(MAXB= 36000) NTHETA= 4839(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6301(MAXA= 36000) NBOND= 4879(MAXB= 36000) NTHETA= 5055(MAXT= 36000) NGRP= 1575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5653(MAXA= 36000) NBOND= 4447(MAXB= 36000) NTHETA= 4839(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6301(MAXA= 36000) NBOND= 4879(MAXB= 36000) NTHETA= 5055(MAXT= 36000) NGRP= 1575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4629(MAXB= 36000) NTHETA= 4930(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5061(MAXB= 36000) NTHETA= 5146(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4629(MAXB= 36000) NTHETA= 4930(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5061(MAXB= 36000) NTHETA= 5146(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4629(MAXB= 36000) NTHETA= 4930(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5061(MAXB= 36000) NTHETA= 5146(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6604(MAXA= 36000) NBOND= 5081(MAXB= 36000) NTHETA= 5156(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(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= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(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 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 3 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 6 atoms have been selected out of 5956 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 5956 SELRPN: 2 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 5956 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5956 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5956 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5956 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 SELRPN: 3996 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5956 SELRPN: 1960 atoms have been selected out of 5956 SELRPN: 1960 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11988 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15044 exclusions, 5050 interactions(1-4) and 9994 GB exclusions NBONDS: found 571529 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11629.034 grad(E)=14.056 E(BOND)=142.879 E(ANGL)=97.568 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1128.836 E(ELEC)=-13970.023 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11719.200 grad(E)=12.972 E(BOND)=146.913 E(ANGL)=103.359 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1120.662 E(ELEC)=-14061.840 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11884.303 grad(E)=12.357 E(BOND)=249.171 E(ANGL)=246.442 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1088.647 E(ELEC)=-14440.269 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12075.594 grad(E)=11.321 E(BOND)=393.909 E(ANGL)=158.396 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1065.176 E(ELEC)=-14664.780 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12154.124 grad(E)=11.651 E(BOND)=652.464 E(ANGL)=107.437 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1040.562 E(ELEC)=-14926.294 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12422.895 grad(E)=11.285 E(BOND)=698.366 E(ANGL)=110.792 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1043.585 E(ELEC)=-15247.345 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12600.382 grad(E)=13.007 E(BOND)=1059.829 E(ANGL)=139.153 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1067.045 E(ELEC)=-15838.116 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13010.922 grad(E)=15.506 E(BOND)=900.992 E(ANGL)=215.129 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1129.210 E(ELEC)=-16227.959 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13013.775 grad(E)=14.881 E(BOND)=900.583 E(ANGL)=190.803 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1121.845 E(ELEC)=-16198.712 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13459.698 grad(E)=13.328 E(BOND)=862.479 E(ANGL)=183.097 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1176.880 E(ELEC)=-16653.860 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13460.709 grad(E)=13.102 E(BOND)=857.362 E(ANGL)=171.276 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1172.975 E(ELEC)=-16634.027 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13649.102 grad(E)=11.869 E(BOND)=566.687 E(ANGL)=150.157 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1159.481 E(ELEC)=-16497.133 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13654.337 grad(E)=11.386 E(BOND)=595.520 E(ANGL)=134.051 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1161.017 E(ELEC)=-16516.631 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-13741.078 grad(E)=10.861 E(BOND)=487.782 E(ANGL)=111.882 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1158.667 E(ELEC)=-16471.116 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13755.131 grad(E)=11.162 E(BOND)=442.066 E(ANGL)=117.384 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1157.706 E(ELEC)=-16443.992 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13822.254 grad(E)=11.339 E(BOND)=367.387 E(ANGL)=194.411 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1144.234 E(ELEC)=-16499.993 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13823.152 grad(E)=11.167 E(BOND)=373.658 E(ANGL)=180.233 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1145.476 E(ELEC)=-16494.226 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13930.959 grad(E)=11.003 E(BOND)=321.348 E(ANGL)=171.687 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1135.548 E(ELEC)=-16531.248 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-14019.262 grad(E)=11.849 E(BOND)=322.117 E(ANGL)=164.834 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1126.294 E(ELEC)=-16604.214 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14265.865 grad(E)=11.894 E(BOND)=446.536 E(ANGL)=135.123 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1092.320 E(ELEC)=-16911.549 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14283.329 grad(E)=12.625 E(BOND)=521.143 E(ANGL)=155.620 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1086.976 E(ELEC)=-17018.774 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571854 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14302.006 grad(E)=13.585 E(BOND)=1018.754 E(ANGL)=207.421 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1050.990 E(ELEC)=-17550.877 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-14422.485 grad(E)=10.956 E(BOND)=723.572 E(ANGL)=116.968 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1063.065 E(ELEC)=-17297.796 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14470.849 grad(E)=10.770 E(BOND)=653.628 E(ANGL)=113.339 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1060.356 E(ELEC)=-17269.878 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-14514.532 grad(E)=11.206 E(BOND)=548.875 E(ANGL)=118.981 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1055.686 E(ELEC)=-17209.779 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14570.060 grad(E)=11.811 E(BOND)=485.680 E(ANGL)=179.290 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1069.175 E(ELEC)=-17275.910 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14581.384 grad(E)=11.093 E(BOND)=497.694 E(ANGL)=141.613 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1064.506 E(ELEC)=-17256.904 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14648.271 grad(E)=11.136 E(BOND)=478.531 E(ANGL)=158.790 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1082.249 E(ELEC)=-17339.547 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14662.144 grad(E)=11.578 E(BOND)=486.465 E(ANGL)=182.117 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1099.733 E(ELEC)=-17402.165 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14730.817 grad(E)=11.075 E(BOND)=445.715 E(ANGL)=125.366 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1116.245 E(ELEC)=-17389.849 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14731.922 grad(E)=10.926 E(BOND)=448.624 E(ANGL)=124.820 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1114.148 E(ELEC)=-17391.219 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14784.979 grad(E)=10.754 E(BOND)=457.121 E(ANGL)=119.277 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1120.588 E(ELEC)=-17453.671 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14857.484 grad(E)=11.539 E(BOND)=551.676 E(ANGL)=146.952 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1152.093 E(ELEC)=-17679.911 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-14915.174 grad(E)=12.271 E(BOND)=745.473 E(ANGL)=171.300 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1196.002 E(ELEC)=-17999.656 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14942.035 grad(E)=11.214 E(BOND)=654.171 E(ANGL)=137.781 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1175.879 E(ELEC)=-17881.573 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-15043.405 grad(E)=10.860 E(BOND)=559.328 E(ANGL)=118.883 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1194.380 E(ELEC)=-17887.702 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-15080.053 grad(E)=11.394 E(BOND)=503.041 E(ANGL)=121.831 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1216.929 E(ELEC)=-17893.560 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572314 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-15062.234 grad(E)=13.292 E(BOND)=527.369 E(ANGL)=253.604 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1262.883 E(ELEC)=-18077.795 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15150.253 grad(E)=11.011 E(BOND)=487.611 E(ANGL)=138.141 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1237.758 E(ELEC)=-17985.469 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-15199.245 grad(E)=10.801 E(BOND)=427.501 E(ANGL)=140.142 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1221.555 E(ELEC)=-17960.149 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- 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 5956 X-PLOR> vector do (refx=x) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15044 exclusions, 5050 interactions(1-4) and 9994 GB exclusions NBONDS: found 572194 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 =-15199.245 grad(E)=10.801 E(BOND)=427.501 E(ANGL)=140.142 | | E(DIHE)=907.901 E(IMPR)=0.237 E(VDW )=1221.555 E(ELEC)=-17960.149 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=61.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15199.220 grad(E)=10.469 E(BOND)=420.697 E(ANGL)=139.238 | | E(DIHE)=907.843 E(IMPR)=10.935 E(VDW )=1219.599 E(ELEC)=-17960.933 | | E(HARM)=0.001 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=61.769 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15201.955 grad(E)=10.737 E(BOND)=425.768 E(ANGL)=139.912 | | E(DIHE)=907.886 E(IMPR)=0.237 E(VDW )=1221.062 E(ELEC)=-17960.346 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=61.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15205.955 grad(E)=10.642 E(BOND)=423.217 E(ANGL)=139.573 | | E(DIHE)=907.865 E(IMPR)=0.236 E(VDW )=1220.330 E(ELEC)=-17960.639 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=61.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15197.266 grad(E)=10.516 E(BOND)=421.953 E(ANGL)=139.405 | | E(DIHE)=907.854 E(IMPR)=10.912 E(VDW )=1219.964 E(ELEC)=-17960.786 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=61.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15206.048 grad(E)=10.640 E(BOND)=423.158 E(ANGL)=139.565 | | E(DIHE)=907.864 E(IMPR)=0.236 E(VDW )=1220.313 E(ELEC)=-17960.646 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=61.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15206.996 grad(E)=10.617 E(BOND)=422.555 E(ANGL)=139.485 | | E(DIHE)=907.859 E(IMPR)=0.236 E(VDW )=1220.138 E(ELEC)=-17960.716 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.798 grad(E)=10.528 E(BOND)=422.254 E(ANGL)=139.445 | | E(DIHE)=907.857 E(IMPR)=10.907 E(VDW )=1220.051 E(ELEC)=-17960.751 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=61.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.001 grad(E)=10.617 E(BOND)=422.551 E(ANGL)=139.484 | | E(DIHE)=907.859 E(IMPR)=0.236 E(VDW )=1220.137 E(ELEC)=-17960.717 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.235 grad(E)=10.612 E(BOND)=422.402 E(ANGL)=139.465 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.094 E(ELEC)=-17960.734 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.683 grad(E)=10.530 E(BOND)=422.328 E(ANGL)=139.455 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.073 E(ELEC)=-17960.743 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=61.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.235 grad(E)=10.612 E(BOND)=422.402 E(ANGL)=139.465 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.094 E(ELEC)=-17960.734 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.294 grad(E)=10.610 E(BOND)=422.365 E(ANGL)=139.460 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.084 E(ELEC)=-17960.738 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.654 grad(E)=10.531 E(BOND)=422.347 E(ANGL)=139.457 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.078 E(ELEC)=-17960.740 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.294 grad(E)=10.610 E(BOND)=422.365 E(ANGL)=139.460 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.084 E(ELEC)=-17960.738 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.640 grad(E)=10.531 E(BOND)=422.356 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.081 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.294 grad(E)=10.610 E(BOND)=422.365 E(ANGL)=139.460 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.084 E(ELEC)=-17960.738 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.301 grad(E)=10.610 E(BOND)=422.360 E(ANGL)=139.459 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.636 grad(E)=10.532 E(BOND)=422.358 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.301 grad(E)=10.610 E(BOND)=422.360 E(ANGL)=139.459 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.301 grad(E)=10.610 E(BOND)=422.360 E(ANGL)=139.459 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.360 E(ANGL)=139.459 | | E(DIHE)=907.858 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.360 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.302 grad(E)=10.610 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15206.996 grad(E)=10.281 E(BOND)=415.748 E(ANGL)=138.574 | | E(DIHE)=907.800 E(IMPR)=11.028 E(VDW )=1218.115 E(ELEC)=-17961.533 | | E(HARM)=0.001 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=61.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15199.197 grad(E)=10.471 E(BOND)=420.719 E(ANGL)=139.240 | | E(DIHE)=907.843 E(IMPR)=10.935 E(VDW )=1219.599 E(ELEC)=-17960.933 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=61.769 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.790 grad(E)=10.529 E(BOND)=422.259 E(ANGL)=139.446 | | E(DIHE)=907.857 E(IMPR)=10.907 E(VDW )=1220.053 E(ELEC)=-17960.751 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=61.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.635 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.635 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15196.634 grad(E)=10.532 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=10.905 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76150 -19.89851 -18.81416 velocity [A/ps] : 0.00632 -0.01121 0.00813 ang. mom. [amu A/ps] : 858.95350 -39680.83050 44531.81803 kin. ener. [Kcal/mol] : 0.08245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76150 -19.89851 -18.81416 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)=-13438.353 E(kin)=1768.949 temperature=99.639 | | Etotal =-15207.303 grad(E)=10.611 E(BOND)=422.359 E(ANGL)=139.459 | | E(DIHE)=907.857 E(IMPR)=0.236 E(VDW )=1220.082 E(ELEC)=-17960.739 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=61.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13129.215 E(kin)=1769.651 temperature=99.679 | | Etotal =-14898.866 grad(E)=14.904 E(BOND)=818.490 E(ANGL)=524.451 | | E(DIHE)=883.546 E(IMPR)=66.595 E(VDW )=823.067 E(ELEC)=-18820.553 | | E(HARM)=773.004 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=25.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13114.679 E(kin)=1732.119 temperature=97.565 | | Etotal =-14846.798 grad(E)=14.038 E(BOND)=719.361 E(ANGL)=439.408 | | E(DIHE)=885.619 E(IMPR)=52.049 E(VDW )=820.314 E(ELEC)=-18459.866 | | E(HARM)=666.751 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=23.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.591 E(kin)=135.789 temperature=7.649 | | Etotal =129.250 grad(E)=1.484 E(BOND)=80.980 E(ANGL)=87.621 | | E(DIHE)=8.282 E(IMPR)=16.124 E(VDW )=126.362 E(ELEC)=235.884 | | E(HARM)=297.682 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=12.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13463.630 E(kin)=1816.020 temperature=102.290 | | Etotal =-15279.650 grad(E)=14.142 E(BOND)=733.950 E(ANGL)=559.103 | | E(DIHE)=872.029 E(IMPR)=82.478 E(VDW )=815.297 E(ELEC)=-19126.277 | | E(HARM)=759.583 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=18.092 | | 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)=-13310.790 E(kin)=1832.053 temperature=103.194 | | Etotal =-15142.843 grad(E)=13.731 E(BOND)=720.920 E(ANGL)=530.482 | | E(DIHE)=875.115 E(IMPR)=82.021 E(VDW )=825.472 E(ELEC)=-19018.389 | | E(HARM)=812.427 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=23.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.671 E(kin)=77.176 temperature=4.347 | | Etotal =102.558 grad(E)=0.927 E(BOND)=73.203 E(ANGL)=44.790 | | E(DIHE)=5.359 E(IMPR)=5.119 E(VDW )=15.374 E(ELEC)=79.906 | | E(HARM)=30.088 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=2.705 | | 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)=-13212.735 E(kin)=1782.086 temperature=100.379 | | Etotal =-14994.821 grad(E)=13.884 E(BOND)=720.140 E(ANGL)=484.945 | | E(DIHE)=880.367 E(IMPR)=67.035 E(VDW )=822.893 E(ELEC)=-18739.128 | | E(HARM)=739.589 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=23.658 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.663 E(kin)=121.219 temperature=6.828 | | Etotal =188.474 grad(E)=1.247 E(BOND)=77.193 E(ANGL)=83.159 | | E(DIHE)=8.731 E(IMPR)=19.174 E(VDW )=90.047 E(ELEC)=330.152 | | E(HARM)=223.753 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=8.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13565.324 E(kin)=1827.102 temperature=102.915 | | Etotal =-15392.426 grad(E)=12.840 E(BOND)=672.765 E(ANGL)=435.174 | | E(DIHE)=878.797 E(IMPR)=60.239 E(VDW )=781.278 E(ELEC)=-18963.060 | | E(HARM)=722.025 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=16.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13553.042 E(kin)=1792.128 temperature=100.945 | | Etotal =-15345.170 grad(E)=13.242 E(BOND)=691.564 E(ANGL)=473.553 | | E(DIHE)=875.943 E(IMPR)=69.278 E(VDW )=804.602 E(ELEC)=-18986.811 | | E(HARM)=702.108 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=19.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.342 E(kin)=66.521 temperature=3.747 | | Etotal =64.300 grad(E)=0.878 E(BOND)=67.867 E(ANGL)=36.013 | | E(DIHE)=2.373 E(IMPR)=5.431 E(VDW )=12.743 E(ELEC)=51.951 | | E(HARM)=23.464 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13326.170 E(kin)=1785.433 temperature=100.568 | | Etotal =-15111.604 grad(E)=13.670 E(BOND)=710.615 E(ANGL)=481.148 | | E(DIHE)=878.892 E(IMPR)=67.783 E(VDW )=816.796 E(ELEC)=-18821.689 | | E(HARM)=727.095 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=22.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.741 E(kin)=106.271 temperature=5.986 | | Etotal =228.771 grad(E)=1.177 E(BOND)=75.428 E(ANGL)=71.214 | | E(DIHE)=7.553 E(IMPR)=16.002 E(VDW )=74.392 E(ELEC)=295.295 | | E(HARM)=184.045 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13638.245 E(kin)=1719.890 temperature=96.876 | | Etotal =-15358.135 grad(E)=13.089 E(BOND)=655.186 E(ANGL)=464.219 | | E(DIHE)=877.472 E(IMPR)=53.470 E(VDW )=808.209 E(ELEC)=-18980.570 | | E(HARM)=739.555 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=17.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13622.034 E(kin)=1785.377 temperature=100.564 | | Etotal =-15407.411 grad(E)=13.150 E(BOND)=676.209 E(ANGL)=447.839 | | E(DIHE)=879.451 E(IMPR)=61.456 E(VDW )=804.571 E(ELEC)=-19021.692 | | E(HARM)=721.351 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=18.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.227 E(kin)=48.264 temperature=2.719 | | Etotal =45.805 grad(E)=0.554 E(BOND)=65.073 E(ANGL)=19.973 | | E(DIHE)=4.885 E(IMPR)=2.555 E(VDW )=16.085 E(ELEC)=55.440 | | E(HARM)=6.984 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=2.782 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13400.136 E(kin)=1785.419 temperature=100.567 | | Etotal =-15185.556 grad(E)=13.540 E(BOND)=702.013 E(ANGL)=472.820 | | E(DIHE)=879.032 E(IMPR)=66.201 E(VDW )=813.740 E(ELEC)=-18871.690 | | E(HARM)=725.659 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=21.341 | | 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 200 steps ----------------------- | E(kin)+E(total)=216.265 E(kin)=95.144 temperature=5.359 | | Etotal =237.030 grad(E)=1.080 E(BOND)=74.482 E(ANGL)=64.120 | | E(DIHE)=6.987 E(IMPR)=14.184 E(VDW )=65.141 E(ELEC)=271.418 | | E(HARM)=159.445 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=6.913 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76718 -19.89580 -18.81442 velocity [A/ps] : -0.00506 -0.03969 -0.01884 ang. mom. [amu A/ps] : 51581.01441 -48492.16132 80150.28509 kin. ener. [Kcal/mol] : 0.69613 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76718 -19.89580 -18.81442 velocity [A/ps] : 0.01964 -0.00076 -0.00704 ang. mom. [amu A/ps] : 168415.86336 36921.74643 -55812.64736 kin. ener. [Kcal/mol] : 0.15506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76718 -19.89580 -18.81442 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)=-12529.319 E(kin)=3568.371 temperature=200.995 | | Etotal =-16097.690 grad(E)=12.911 E(BOND)=655.186 E(ANGL)=464.219 | | E(DIHE)=877.472 E(IMPR)=53.470 E(VDW )=808.209 E(ELEC)=-18980.570 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=17.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10257.083 E(kin)=3325.999 temperature=187.343 | | Etotal =-13583.082 grad(E)=22.900 E(BOND)=1448.587 E(ANGL)=967.771 | | E(DIHE)=872.421 E(IMPR)=84.533 E(VDW )=693.244 E(ELEC)=-18866.206 | | E(HARM)=1175.778 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=34.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11144.948 E(kin)=3180.873 temperature=179.168 | | Etotal =-14325.821 grad(E)=20.403 E(BOND)=1177.544 E(ANGL)=814.982 | | E(DIHE)=871.014 E(IMPR)=73.900 E(VDW )=775.805 E(ELEC)=-19009.338 | | E(HARM)=938.643 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=25.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=726.861 E(kin)=226.785 temperature=12.774 | | Etotal =607.006 grad(E)=2.019 E(BOND)=143.363 E(ANGL)=121.451 | | E(DIHE)=3.985 E(IMPR)=9.199 E(VDW )=48.491 E(ELEC)=107.505 | | E(HARM)=430.174 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10386.936 E(kin)=3485.924 temperature=196.351 | | Etotal =-13872.860 grad(E)=22.811 E(BOND)=1311.766 E(ANGL)=996.547 | | E(DIHE)=874.754 E(IMPR)=93.560 E(VDW )=794.624 E(ELEC)=-19091.281 | | E(HARM)=1106.996 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=33.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10298.569 E(kin)=3577.872 temperature=201.530 | | Etotal =-13876.441 grad(E)=21.747 E(BOND)=1275.803 E(ANGL)=923.405 | | E(DIHE)=871.549 E(IMPR)=93.085 E(VDW )=736.058 E(ELEC)=-18939.798 | | E(HARM)=1125.732 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=30.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.284 E(kin)=145.457 temperature=8.193 | | Etotal =147.505 grad(E)=1.264 E(BOND)=112.390 E(ANGL)=81.649 | | E(DIHE)=4.022 E(IMPR)=2.944 E(VDW )=23.308 E(ELEC)=79.727 | | E(HARM)=20.924 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=2.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10721.758 E(kin)=3379.372 temperature=190.349 | | Etotal =-14101.131 grad(E)=21.075 E(BOND)=1226.674 E(ANGL)=869.193 | | E(DIHE)=871.281 E(IMPR)=83.493 E(VDW )=755.932 E(ELEC)=-18974.568 | | E(HARM)=1032.187 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=27.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=666.576 E(kin)=275.131 temperature=15.497 | | Etotal =495.573 grad(E)=1.814 E(BOND)=137.862 E(ANGL)=116.822 | | E(DIHE)=4.013 E(IMPR)=11.775 E(VDW )=42.922 E(ELEC)=100.826 | | E(HARM)=318.582 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10311.953 E(kin)=3622.480 temperature=204.042 | | Etotal =-13934.433 grad(E)=21.059 E(BOND)=1243.432 E(ANGL)=850.785 | | E(DIHE)=887.045 E(IMPR)=77.486 E(VDW )=773.002 E(ELEC)=-18891.021 | | E(HARM)=1092.467 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=23.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10353.618 E(kin)=3540.763 temperature=199.440 | | Etotal =-13894.381 grad(E)=21.593 E(BOND)=1270.605 E(ANGL)=918.906 | | E(DIHE)=878.338 E(IMPR)=86.293 E(VDW )=785.242 E(ELEC)=-18913.141 | | E(HARM)=1048.535 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=23.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.621 E(kin)=122.817 temperature=6.918 | | Etotal =120.180 grad(E)=1.140 E(BOND)=105.439 E(ANGL)=65.057 | | E(DIHE)=4.289 E(IMPR)=5.018 E(VDW )=21.369 E(ELEC)=75.056 | | E(HARM)=32.462 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=3.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10599.045 E(kin)=3433.169 temperature=193.379 | | Etotal =-14032.214 grad(E)=21.248 E(BOND)=1241.318 E(ANGL)=885.764 | | E(DIHE)=873.633 E(IMPR)=84.426 E(VDW )=765.702 E(ELEC)=-18954.092 | | E(HARM)=1037.637 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=26.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=571.405 E(kin)=247.550 temperature=13.944 | | Etotal =421.950 grad(E)=1.639 E(BOND)=129.635 E(ANGL)=105.158 | | E(DIHE)=5.285 E(IMPR)=10.128 E(VDW )=39.640 E(ELEC)=97.435 | | E(HARM)=260.909 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=4.291 | | 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 572828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10442.678 E(kin)=3493.998 temperature=196.805 | | Etotal =-13936.677 grad(E)=21.553 E(BOND)=1216.822 E(ANGL)=817.034 | | E(DIHE)=886.851 E(IMPR)=70.355 E(VDW )=794.357 E(ELEC)=-18742.526 | | E(HARM)=982.554 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=28.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10369.441 E(kin)=3571.545 temperature=201.173 | | Etotal =-13940.986 grad(E)=21.562 E(BOND)=1248.907 E(ANGL)=877.022 | | E(DIHE)=885.027 E(IMPR)=78.902 E(VDW )=746.687 E(ELEC)=-18896.885 | | E(HARM)=1086.285 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=24.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.894 E(kin)=87.681 temperature=4.939 | | Etotal =89.768 grad(E)=0.696 E(BOND)=99.859 E(ANGL)=49.295 | | E(DIHE)=2.997 E(IMPR)=2.894 E(VDW )=23.151 E(ELEC)=76.729 | | E(HARM)=53.006 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=2.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10541.644 E(kin)=3467.763 temperature=195.328 | | Etotal =-14009.407 grad(E)=21.327 E(BOND)=1243.215 E(ANGL)=883.579 | | E(DIHE)=876.482 E(IMPR)=83.045 E(VDW )=760.948 E(ELEC)=-18939.790 | | E(HARM)=1049.799 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=26.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=505.024 E(kin)=226.876 temperature=12.779 | | Etotal =370.279 grad(E)=1.468 E(BOND)=122.914 E(ANGL)=94.422 | | E(DIHE)=6.894 E(IMPR)=9.206 E(VDW )=37.152 E(ELEC)=95.946 | | E(HARM)=228.476 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76703 -19.89705 -18.81653 velocity [A/ps] : -0.02213 -0.05015 0.00560 ang. mom. [amu A/ps] : 141397.87675-169691.55664 46612.12795 kin. ener. [Kcal/mol] : 1.08072 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76703 -19.89705 -18.81653 velocity [A/ps] : -0.00120 0.01364 0.02146 ang. mom. [amu A/ps] : -61264.04356 10208.35091 -73877.54446 kin. ener. [Kcal/mol] : 0.23060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76703 -19.89705 -18.81653 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)=-9615.297 E(kin)=5303.934 temperature=298.753 | | Etotal =-14919.231 grad(E)=21.156 E(BOND)=1216.822 E(ANGL)=817.034 | | E(DIHE)=886.851 E(IMPR)=70.355 E(VDW )=794.357 E(ELEC)=-18742.526 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=28.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6787.205 E(kin)=5209.308 temperature=293.423 | | Etotal =-11996.513 grad(E)=28.455 E(BOND)=1997.792 E(ANGL)=1394.476 | | E(DIHE)=881.088 E(IMPR)=112.161 E(VDW )=641.896 E(ELEC)=-18726.463 | | E(HARM)=1655.182 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=37.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7932.691 E(kin)=4865.090 temperature=274.035 | | Etotal =-12797.781 grad(E)=26.680 E(BOND)=1760.006 E(ANGL)=1220.927 | | E(DIHE)=883.705 E(IMPR)=95.315 E(VDW )=759.566 E(ELEC)=-18851.989 | | E(HARM)=1292.988 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=31.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=924.350 E(kin)=247.217 temperature=13.925 | | Etotal =786.019 grad(E)=1.637 E(BOND)=159.080 E(ANGL)=139.409 | | E(DIHE)=4.002 E(IMPR)=11.391 E(VDW )=59.076 E(ELEC)=116.436 | | E(HARM)=574.108 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6840.685 E(kin)=5245.997 temperature=295.490 | | Etotal =-12086.681 grad(E)=29.070 E(BOND)=1997.265 E(ANGL)=1447.159 | | E(DIHE)=884.806 E(IMPR)=109.854 E(VDW )=846.202 E(ELEC)=-18878.519 | | E(HARM)=1464.213 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=34.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6841.110 E(kin)=5337.156 temperature=300.624 | | Etotal =-12178.266 grad(E)=28.154 E(BOND)=1922.846 E(ANGL)=1362.992 | | E(DIHE)=881.746 E(IMPR)=111.395 E(VDW )=745.859 E(ELEC)=-18729.878 | | E(HARM)=1484.376 E(CDIH)=10.975 E(NCS )=0.000 E(NOE )=31.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.034 E(kin)=108.821 temperature=6.130 | | Etotal =108.493 grad(E)=0.908 E(BOND)=114.442 E(ANGL)=72.351 | | E(DIHE)=2.577 E(IMPR)=2.763 E(VDW )=69.417 E(ELEC)=85.909 | | E(HARM)=44.366 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=4.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7386.901 E(kin)=5101.123 temperature=287.330 | | Etotal =-12488.024 grad(E)=27.417 E(BOND)=1841.426 E(ANGL)=1291.960 | | E(DIHE)=882.726 E(IMPR)=103.355 E(VDW )=752.712 E(ELEC)=-18790.934 | | E(HARM)=1388.682 E(CDIH)=10.548 E(NCS )=0.000 E(NOE )=31.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=851.867 E(kin)=303.629 temperature=17.102 | | Etotal =640.896 grad(E)=1.515 E(BOND)=160.720 E(ANGL)=131.835 | | E(DIHE)=3.505 E(IMPR)=11.547 E(VDW )=64.818 E(ELEC)=119.149 | | E(HARM)=418.260 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6869.261 E(kin)=5286.759 temperature=297.786 | | Etotal =-12156.020 grad(E)=28.138 E(BOND)=1854.521 E(ANGL)=1337.660 | | E(DIHE)=893.672 E(IMPR)=91.803 E(VDW )=736.268 E(ELEC)=-18572.287 | | E(HARM)=1461.951 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=34.518 | | 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)=-6859.028 E(kin)=5330.587 temperature=300.254 | | Etotal =-12189.615 grad(E)=28.068 E(BOND)=1914.048 E(ANGL)=1319.100 | | E(DIHE)=883.014 E(IMPR)=101.560 E(VDW )=780.684 E(ELEC)=-18675.049 | | E(HARM)=1442.356 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=35.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.866 E(kin)=94.810 temperature=5.340 | | Etotal =94.388 grad(E)=0.749 E(BOND)=99.212 E(ANGL)=59.944 | | E(DIHE)=6.811 E(IMPR)=5.656 E(VDW )=42.956 E(ELEC)=92.859 | | E(HARM)=22.292 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=1.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7210.943 E(kin)=5177.611 temperature=291.638 | | Etotal =-12388.554 grad(E)=27.634 E(BOND)=1865.633 E(ANGL)=1301.007 | | E(DIHE)=882.822 E(IMPR)=102.757 E(VDW )=762.036 E(ELEC)=-18752.305 | | E(HARM)=1406.573 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=32.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=738.838 E(kin)=275.966 temperature=15.544 | | Etotal =544.601 grad(E)=1.346 E(BOND)=147.220 E(ANGL)=113.791 | | E(DIHE)=4.865 E(IMPR)=10.014 E(VDW )=59.915 E(ELEC)=123.786 | | E(HARM)=342.686 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7031.878 E(kin)=5464.761 temperature=307.812 | | Etotal =-12496.640 grad(E)=27.158 E(BOND)=1800.620 E(ANGL)=1217.704 | | E(DIHE)=897.724 E(IMPR)=83.600 E(VDW )=808.547 E(ELEC)=-18682.371 | | E(HARM)=1336.668 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=27.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6905.761 E(kin)=5357.063 temperature=301.746 | | Etotal =-12262.824 grad(E)=28.042 E(BOND)=1898.790 E(ANGL)=1297.710 | | E(DIHE)=895.887 E(IMPR)=87.934 E(VDW )=748.479 E(ELEC)=-18714.148 | | E(HARM)=1482.681 E(CDIH)=8.728 E(NCS )=0.000 E(NOE )=31.115 | | 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)=62.066 E(kin)=68.596 temperature=3.864 | | Etotal =104.129 grad(E)=0.529 E(BOND)=100.912 E(ANGL)=51.027 | | E(DIHE)=2.569 E(IMPR)=2.197 E(VDW )=17.215 E(ELEC)=98.242 | | E(HARM)=59.386 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=1.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7134.648 E(kin)=5222.474 temperature=294.165 | | Etotal =-12357.121 grad(E)=27.736 E(BOND)=1873.923 E(ANGL)=1300.182 | | E(DIHE)=886.088 E(IMPR)=99.051 E(VDW )=758.647 E(ELEC)=-18742.766 | | E(HARM)=1425.600 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=32.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=654.093 E(kin)=253.639 temperature=14.287 | | Etotal =477.616 grad(E)=1.208 E(BOND)=137.867 E(ANGL)=101.805 | | E(DIHE)=7.170 E(IMPR)=10.845 E(VDW )=52.924 E(ELEC)=119.072 | | E(HARM)=300.072 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=3.363 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77410 -19.89688 -18.82015 velocity [A/ps] : -0.05401 0.03922 0.02383 ang. mom. [amu A/ps] : -9384.52991 276246.85596 -2958.08158 kin. ener. [Kcal/mol] : 1.78766 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77410 -19.89688 -18.82015 velocity [A/ps] : 0.02736 -0.02595 0.00497 ang. mom. [amu A/ps] : -82966.89492 -26198.65713 -21560.52946 kin. ener. [Kcal/mol] : 0.51480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77410 -19.89688 -18.82015 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)=-6767.322 E(kin)=7065.986 temperature=398.004 | | Etotal =-13833.308 grad(E)=26.717 E(BOND)=1800.620 E(ANGL)=1217.704 | | E(DIHE)=897.724 E(IMPR)=83.600 E(VDW )=808.547 E(ELEC)=-18682.371 | | E(HARM)=0.000 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=27.798 | | 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 573753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3362.170 E(kin)=6908.100 temperature=389.111 | | Etotal =-10270.270 grad(E)=33.205 E(BOND)=2657.958 E(ANGL)=1766.068 | | E(DIHE)=883.514 E(IMPR)=115.770 E(VDW )=654.421 E(ELEC)=-18438.017 | | E(HARM)=2039.533 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=42.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4781.429 E(kin)=6542.718 temperature=368.530 | | Etotal =-11324.147 grad(E)=31.375 E(BOND)=2329.179 E(ANGL)=1589.173 | | E(DIHE)=895.671 E(IMPR)=102.803 E(VDW )=794.318 E(ELEC)=-18647.387 | | E(HARM)=1562.142 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=38.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1144.252 E(kin)=286.735 temperature=16.151 | | Etotal =1001.994 grad(E)=1.638 E(BOND)=185.191 E(ANGL)=140.791 | | E(DIHE)=5.180 E(IMPR)=7.771 E(VDW )=91.001 E(ELEC)=164.115 | | E(HARM)=701.928 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3300.744 E(kin)=7069.310 temperature=398.191 | | Etotal =-10370.054 grad(E)=33.743 E(BOND)=2570.025 E(ANGL)=1872.453 | | E(DIHE)=878.545 E(IMPR)=122.087 E(VDW )=846.222 E(ELEC)=-18612.947 | | E(HARM)=1889.798 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=44.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3315.320 E(kin)=7096.660 temperature=399.732 | | Etotal =-10411.980 grad(E)=33.120 E(BOND)=2550.555 E(ANGL)=1767.475 | | E(DIHE)=877.741 E(IMPR)=124.952 E(VDW )=721.646 E(ELEC)=-18388.436 | | E(HARM)=1875.986 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=45.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.232 E(kin)=110.655 temperature=6.233 | | Etotal =108.665 grad(E)=0.781 E(BOND)=122.462 E(ANGL)=73.767 | | E(DIHE)=2.890 E(IMPR)=5.126 E(VDW )=60.824 E(ELEC)=115.105 | | E(HARM)=42.112 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=2.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4048.375 E(kin)=6819.689 temperature=384.131 | | Etotal =-10868.063 grad(E)=32.247 E(BOND)=2439.867 E(ANGL)=1678.324 | | E(DIHE)=886.706 E(IMPR)=113.877 E(VDW )=757.982 E(ELEC)=-18517.912 | | E(HARM)=1719.064 E(CDIH)=12.292 E(NCS )=0.000 E(NOE )=41.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1091.833 E(kin)=352.056 temperature=19.830 | | Etotal =846.116 grad(E)=1.552 E(BOND)=192.089 E(ANGL)=143.456 | | E(DIHE)=9.898 E(IMPR)=12.883 E(VDW )=85.502 E(ELEC)=191.977 | | E(HARM)=521.405 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=4.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3465.109 E(kin)=7137.705 temperature=402.044 | | Etotal =-10602.815 grad(E)=32.766 E(BOND)=2408.498 E(ANGL)=1740.845 | | E(DIHE)=887.961 E(IMPR)=111.786 E(VDW )=766.891 E(ELEC)=-18339.077 | | E(HARM)=1762.822 E(CDIH)=15.467 E(NCS )=0.000 E(NOE )=41.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3395.561 E(kin)=7128.383 temperature=401.518 | | Etotal =-10523.944 grad(E)=32.991 E(BOND)=2522.063 E(ANGL)=1740.081 | | E(DIHE)=880.928 E(IMPR)=115.936 E(VDW )=813.812 E(ELEC)=-18464.245 | | E(HARM)=1813.539 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=38.124 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.881 E(kin)=91.620 temperature=5.161 | | Etotal =98.276 grad(E)=0.644 E(BOND)=88.981 E(ANGL)=78.666 | | E(DIHE)=2.894 E(IMPR)=4.922 E(VDW )=21.290 E(ELEC)=66.563 | | E(HARM)=26.921 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=5.113 | | 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)=-3830.770 E(kin)=6922.587 temperature=389.927 | | Etotal =-10753.357 grad(E)=32.495 E(BOND)=2467.266 E(ANGL)=1698.910 | | E(DIHE)=884.780 E(IMPR)=114.564 E(VDW )=776.592 E(ELEC)=-18500.023 | | E(HARM)=1750.556 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=40.532 | | 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 150 steps ----------------------- | E(kin)+E(total)=943.539 E(kin)=326.501 temperature=18.391 | | Etotal =711.905 grad(E)=1.367 E(BOND)=169.527 E(ANGL)=128.958 | | E(DIHE)=8.690 E(IMPR)=10.939 E(VDW )=75.614 E(ELEC)=163.362 | | E(HARM)=428.330 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=5.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3555.845 E(kin)=7280.755 temperature=410.101 | | Etotal =-10836.600 grad(E)=31.593 E(BOND)=2368.544 E(ANGL)=1593.176 | | E(DIHE)=915.759 E(IMPR)=114.509 E(VDW )=819.204 E(ELEC)=-18392.599 | | E(HARM)=1687.271 E(CDIH)=14.282 E(NCS )=0.000 E(NOE )=43.254 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3493.192 E(kin)=7119.421 temperature=401.014 | | Etotal =-10612.613 grad(E)=32.875 E(BOND)=2499.525 E(ANGL)=1720.734 | | E(DIHE)=904.343 E(IMPR)=110.862 E(VDW )=744.785 E(ELEC)=-18469.046 | | E(HARM)=1822.384 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=39.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.638 E(kin)=90.102 temperature=5.075 | | Etotal =95.489 grad(E)=0.687 E(BOND)=105.039 E(ANGL)=53.736 | | E(DIHE)=7.550 E(IMPR)=2.817 E(VDW )=24.026 E(ELEC)=84.403 | | E(HARM)=74.718 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=8.216 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3746.376 E(kin)=6971.795 temperature=392.698 | | Etotal =-10718.171 grad(E)=32.590 E(BOND)=2475.331 E(ANGL)=1704.366 | | E(DIHE)=889.671 E(IMPR)=113.638 E(VDW )=768.640 E(ELEC)=-18492.279 | | E(HARM)=1768.513 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=40.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=830.171 E(kin)=298.741 temperature=16.827 | | Etotal =621.370 grad(E)=1.243 E(BOND)=156.550 E(ANGL)=115.255 | | E(DIHE)=11.944 E(IMPR)=9.711 E(VDW )=67.986 E(ELEC)=148.244 | | E(HARM)=374.117 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=6.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.76980 -19.89236 -18.81969 velocity [A/ps] : -0.01622 -0.02020 -0.00100 ang. mom. [amu A/ps] :-258995.52675-106065.39530 -21445.66239 kin. ener. [Kcal/mol] : 0.23921 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2311 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.76980 -19.89236 -18.81969 velocity [A/ps] : -0.07050 -0.01669 0.02776 ang. mom. [amu A/ps] : -86510.58310 325732.62232-183139.94178 kin. ener. [Kcal/mol] : 2.14197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.76980 -19.89236 -18.81969 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)=-3617.879 E(kin)=8905.992 temperature=501.645 | | Etotal =-12523.871 grad(E)=31.083 E(BOND)=2368.544 E(ANGL)=1593.176 | | E(DIHE)=915.759 E(IMPR)=114.509 E(VDW )=819.204 E(ELEC)=-18392.599 | | E(HARM)=0.000 E(CDIH)=14.282 E(NCS )=0.000 E(NOE )=43.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=396.761 E(kin)=8593.964 temperature=484.070 | | Etotal =-8197.202 grad(E)=37.702 E(BOND)=3292.817 E(ANGL)=2222.247 | | E(DIHE)=900.095 E(IMPR)=161.148 E(VDW )=651.183 E(ELEC)=-17994.889 | | E(HARM)=2505.656 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=49.112 | | 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)=-1396.990 E(kin)=8213.606 temperature=462.645 | | Etotal =-9610.595 grad(E)=35.605 E(BOND)=2881.738 E(ANGL)=2023.942 | | E(DIHE)=905.863 E(IMPR)=130.755 E(VDW )=787.193 E(ELEC)=-18221.249 | | E(HARM)=1830.401 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=37.975 | | 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 50 steps ----------------------- | E(kin)+E(total)=1346.412 E(kin)=297.356 temperature=16.749 | | Etotal =1235.639 grad(E)=1.613 E(BOND)=206.595 E(ANGL)=183.880 | | E(DIHE)=6.672 E(IMPR)=17.249 E(VDW )=103.173 E(ELEC)=165.528 | | E(HARM)=834.397 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=234.784 E(kin)=8941.210 temperature=503.629 | | Etotal =-8706.426 grad(E)=37.837 E(BOND)=3102.034 E(ANGL)=2227.289 | | E(DIHE)=882.124 E(IMPR)=142.940 E(VDW )=808.624 E(ELEC)=-18083.409 | | E(HARM)=2153.407 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=48.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=328.927 E(kin)=8914.379 temperature=502.118 | | Etotal =-8585.452 grad(E)=37.466 E(BOND)=3150.705 E(ANGL)=2208.753 | | E(DIHE)=889.233 E(IMPR)=146.695 E(VDW )=700.166 E(ELEC)=-17975.053 | | E(HARM)=2232.236 E(CDIH)=17.448 E(NCS )=0.000 E(NOE )=44.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.210 E(kin)=121.791 temperature=6.860 | | Etotal =147.072 grad(E)=0.713 E(BOND)=96.642 E(ANGL)=79.965 | | E(DIHE)=6.154 E(IMPR)=3.788 E(VDW )=38.450 E(ELEC)=80.507 | | E(HARM)=107.604 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-534.031 E(kin)=8563.992 temperature=482.382 | | Etotal =-9098.024 grad(E)=36.535 E(BOND)=3016.222 E(ANGL)=2116.348 | | E(DIHE)=897.548 E(IMPR)=138.725 E(VDW )=743.679 E(ELEC)=-18098.151 | | E(HARM)=2031.318 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=41.169 | | 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 100 steps ----------------------- | E(kin)+E(total)=1286.537 E(kin)=417.609 temperature=23.523 | | Etotal =1018.306 grad(E)=1.556 E(BOND)=209.992 E(ANGL)=169.239 | | E(DIHE)=10.504 E(IMPR)=14.814 E(VDW )=89.191 E(ELEC)=179.147 | | E(HARM)=627.907 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=5.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=227.409 E(kin)=8802.811 temperature=495.833 | | Etotal =-8575.402 grad(E)=37.156 E(BOND)=3068.308 E(ANGL)=2255.872 | | E(DIHE)=892.533 E(IMPR)=134.501 E(VDW )=715.693 E(ELEC)=-17831.292 | | E(HARM)=2126.008 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=52.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=182.776 E(kin)=8871.877 temperature=499.724 | | Etotal =-8689.101 grad(E)=37.226 E(BOND)=3111.647 E(ANGL)=2174.157 | | E(DIHE)=884.126 E(IMPR)=132.138 E(VDW )=782.365 E(ELEC)=-17984.587 | | E(HARM)=2144.346 E(CDIH)=16.672 E(NCS )=0.000 E(NOE )=50.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.467 E(kin)=97.268 temperature=5.479 | | Etotal =101.320 grad(E)=0.516 E(BOND)=71.339 E(ANGL)=74.805 | | E(DIHE)=2.540 E(IMPR)=5.067 E(VDW )=51.695 E(ELEC)=105.155 | | E(HARM)=18.451 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=8.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-295.095 E(kin)=8666.621 temperature=488.162 | | Etotal =-8961.716 grad(E)=36.766 E(BOND)=3048.030 E(ANGL)=2135.617 | | E(DIHE)=893.074 E(IMPR)=136.529 E(VDW )=756.575 E(ELEC)=-18060.297 | | E(HARM)=2068.994 E(CDIH)=15.636 E(NCS )=0.000 E(NOE )=44.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1103.644 E(kin)=374.812 temperature=21.112 | | Etotal =855.499 grad(E)=1.345 E(BOND)=181.983 E(ANGL)=147.317 | | E(DIHE)=10.758 E(IMPR)=12.826 E(VDW )=80.788 E(ELEC)=167.175 | | E(HARM)=515.555 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=7.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=143.198 E(kin)=9079.671 temperature=511.428 | | Etotal =-8936.473 grad(E)=36.240 E(BOND)=3018.326 E(ANGL)=2087.101 | | E(DIHE)=918.989 E(IMPR)=114.931 E(VDW )=782.692 E(ELEC)=-17986.485 | | E(HARM)=2071.287 E(CDIH)=20.070 E(NCS )=0.000 E(NOE )=36.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=196.848 E(kin)=8897.813 temperature=501.185 | | Etotal =-8700.965 grad(E)=37.260 E(BOND)=3108.006 E(ANGL)=2170.762 | | E(DIHE)=907.125 E(IMPR)=128.094 E(VDW )=729.413 E(ELEC)=-17947.231 | | E(HARM)=2142.962 E(CDIH)=16.682 E(NCS )=0.000 E(NOE )=43.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.338 E(kin)=83.821 temperature=4.721 | | Etotal =94.262 grad(E)=0.495 E(BOND)=70.046 E(ANGL)=55.880 | | E(DIHE)=7.362 E(IMPR)=8.219 E(VDW )=22.738 E(ELEC)=57.655 | | E(HARM)=24.180 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=3.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-172.110 E(kin)=8724.419 temperature=491.418 | | Etotal =-8896.528 grad(E)=36.889 E(BOND)=3063.024 E(ANGL)=2144.404 | | E(DIHE)=896.587 E(IMPR)=134.420 E(VDW )=749.784 E(ELEC)=-18032.030 | | E(HARM)=2087.486 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=43.899 | | 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)=979.484 E(kin)=342.259 temperature=19.278 | | Etotal =750.919 grad(E)=1.210 E(BOND)=163.521 E(ANGL)=131.488 | | E(DIHE)=11.720 E(IMPR)=12.393 E(VDW )=71.851 E(ELEC)=155.527 | | E(HARM)=447.794 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=6.840 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.03912 -0.00833 0.02426 ang. mom. [amu A/ps] : 91134.63903-207560.88575 313424.55283 kin. ener. [Kcal/mol] : 0.77882 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: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.02586 0.00026 -0.01289 ang. mom. [amu A/ps] : -53053.86523 164505.18257-186143.65288 kin. ener. [Kcal/mol] : 0.29717 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 15044 exclusions, 5050 interactions(1-4) and 9994 GB exclusions NBONDS: found 574436 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)=-245.568 E(kin)=8924.214 temperature=502.672 | | Etotal =-9169.783 grad(E)=35.793 E(BOND)=3018.326 E(ANGL)=2087.101 | | E(DIHE)=2756.966 E(IMPR)=114.931 E(VDW )=782.692 E(ELEC)=-17986.485 | | E(HARM)=0.000 E(CDIH)=20.070 E(NCS )=0.000 E(NOE )=36.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-638.237 E(kin)=9058.761 temperature=510.250 | | Etotal =-9696.999 grad(E)=35.174 E(BOND)=2782.147 E(ANGL)=2341.381 | | E(DIHE)=2223.059 E(IMPR)=162.034 E(VDW )=640.566 E(ELEC)=-17938.908 | | E(HARM)=0.000 E(CDIH)=24.799 E(NCS )=0.000 E(NOE )=67.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-389.816 E(kin)=8927.174 temperature=502.838 | | Etotal =-9316.990 grad(E)=35.792 E(BOND)=2927.136 E(ANGL)=2309.065 | | E(DIHE)=2445.054 E(IMPR)=145.764 E(VDW )=852.959 E(ELEC)=-18067.355 | | E(HARM)=0.000 E(CDIH)=18.049 E(NCS )=0.000 E(NOE )=52.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.287 E(kin)=86.904 temperature=4.895 | | Etotal =164.373 grad(E)=0.395 E(BOND)=67.640 E(ANGL)=77.900 | | E(DIHE)=152.503 E(IMPR)=16.525 E(VDW )=106.516 E(ELEC)=75.850 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=5.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1004.414 E(kin)=8921.680 temperature=502.529 | | Etotal =-9926.094 grad(E)=35.457 E(BOND)=2760.984 E(ANGL)=2478.641 | | E(DIHE)=2101.056 E(IMPR)=184.108 E(VDW )=455.081 E(ELEC)=-18012.487 | | E(HARM)=0.000 E(CDIH)=21.868 E(NCS )=0.000 E(NOE )=84.655 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-891.887 E(kin)=8921.002 temperature=502.491 | | Etotal =-9812.889 grad(E)=35.329 E(BOND)=2832.594 E(ANGL)=2401.791 | | E(DIHE)=2145.190 E(IMPR)=179.350 E(VDW )=504.658 E(ELEC)=-17973.322 | | E(HARM)=0.000 E(CDIH)=19.454 E(NCS )=0.000 E(NOE )=77.395 | | 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)=106.473 E(kin)=73.313 temperature=4.129 | | Etotal =105.182 grad(E)=0.402 E(BOND)=60.371 E(ANGL)=51.330 | | E(DIHE)=31.282 E(IMPR)=7.529 E(VDW )=57.836 E(ELEC)=39.033 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=4.852 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-640.851 E(kin)=8924.088 temperature=502.665 | | Etotal =-9564.940 grad(E)=35.561 E(BOND)=2879.865 E(ANGL)=2355.428 | | E(DIHE)=2295.122 E(IMPR)=162.557 E(VDW )=678.809 E(ELEC)=-18020.338 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=64.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=275.758 E(kin)=80.456 temperature=4.532 | | Etotal =283.760 grad(E)=0.461 E(BOND)=79.652 E(ANGL)=80.630 | | E(DIHE)=186.004 E(IMPR)=21.140 E(VDW )=194.097 E(ELEC)=76.478 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=13.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1513.224 E(kin)=8989.110 temperature=506.327 | | Etotal =-10502.334 grad(E)=35.121 E(BOND)=2662.050 E(ANGL)=2439.069 | | E(DIHE)=2059.357 E(IMPR)=201.851 E(VDW )=593.310 E(ELEC)=-18528.544 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=58.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1290.317 E(kin)=8942.108 temperature=503.680 | | Etotal =-10232.425 grad(E)=35.018 E(BOND)=2789.111 E(ANGL)=2400.558 | | E(DIHE)=2075.480 E(IMPR)=195.028 E(VDW )=594.013 E(ELEC)=-18378.783 | | E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=74.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.355 E(kin)=74.493 temperature=4.196 | | Etotal =151.014 grad(E)=0.401 E(BOND)=64.191 E(ANGL)=50.909 | | E(DIHE)=10.232 E(IMPR)=9.992 E(VDW )=85.723 E(ELEC)=166.718 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=11.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-857.340 E(kin)=8930.095 temperature=503.003 | | Etotal =-9787.435 grad(E)=35.380 E(BOND)=2849.614 E(ANGL)=2370.471 | | E(DIHE)=2221.908 E(IMPR)=173.381 E(VDW )=650.543 E(ELEC)=-18139.820 | | E(HARM)=0.000 E(CDIH)=18.478 E(NCS )=0.000 E(NOE )=67.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=388.703 E(kin)=78.977 temperature=4.448 | | Etotal =400.362 grad(E)=0.510 E(BOND)=86.217 E(ANGL)=75.171 | | E(DIHE)=183.903 E(IMPR)=23.781 E(VDW )=170.772 E(ELEC)=204.245 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=13.492 | | 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 588190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1797.220 E(kin)=8831.756 temperature=497.464 | | Etotal =-10628.975 grad(E)=34.723 E(BOND)=2649.725 E(ANGL)=2497.934 | | E(DIHE)=2023.428 E(IMPR)=195.184 E(VDW )=754.432 E(ELEC)=-18856.749 | | E(HARM)=0.000 E(CDIH)=22.012 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)=-1681.986 E(kin)=8906.790 temperature=501.690 | | Etotal =-10588.776 grad(E)=34.662 E(BOND)=2748.376 E(ANGL)=2418.712 | | E(DIHE)=2036.432 E(IMPR)=200.595 E(VDW )=685.781 E(ELEC)=-18769.194 | | E(HARM)=0.000 E(CDIH)=18.484 E(NCS )=0.000 E(NOE )=72.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.967 E(kin)=53.747 temperature=3.027 | | Etotal =98.980 grad(E)=0.234 E(BOND)=40.674 E(ANGL)=37.568 | | E(DIHE)=5.419 E(IMPR)=4.701 E(VDW )=63.819 E(ELEC)=144.281 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=7.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1063.501 E(kin)=8924.269 temperature=502.675 | | Etotal =-9987.770 grad(E)=35.200 E(BOND)=2824.304 E(ANGL)=2382.532 | | E(DIHE)=2175.539 E(IMPR)=180.184 E(VDW )=659.353 E(ELEC)=-18297.163 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=69.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=492.889 E(kin)=74.175 temperature=4.178 | | Etotal =493.021 grad(E)=0.553 E(BOND)=88.940 E(ANGL)=70.902 | | E(DIHE)=178.390 E(IMPR)=23.844 E(VDW )=152.064 E(ELEC)=332.809 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=12.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1972.385 E(kin)=8876.042 temperature=499.958 | | Etotal =-10848.428 grad(E)=34.433 E(BOND)=2684.674 E(ANGL)=2425.871 | | E(DIHE)=1983.101 E(IMPR)=217.643 E(VDW )=634.136 E(ELEC)=-18890.980 | | E(HARM)=0.000 E(CDIH)=18.425 E(NCS )=0.000 E(NOE )=78.702 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.287 E(kin)=8899.403 temperature=501.274 | | Etotal =-10811.690 grad(E)=34.463 E(BOND)=2726.165 E(ANGL)=2410.640 | | E(DIHE)=2008.221 E(IMPR)=207.746 E(VDW )=679.314 E(ELEC)=-18939.413 | | E(HARM)=0.000 E(CDIH)=21.878 E(NCS )=0.000 E(NOE )=73.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.834 E(kin)=59.487 temperature=3.351 | | Etotal =71.767 grad(E)=0.213 E(BOND)=59.941 E(ANGL)=52.573 | | E(DIHE)=12.655 E(IMPR)=10.484 E(VDW )=20.869 E(ELEC)=50.499 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=13.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1233.259 E(kin)=8919.296 temperature=502.395 | | Etotal =-10152.554 grad(E)=35.053 E(BOND)=2804.676 E(ANGL)=2388.153 | | E(DIHE)=2142.075 E(IMPR)=185.697 E(VDW )=663.345 E(ELEC)=-18425.613 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=69.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=557.123 E(kin)=72.168 temperature=4.065 | | Etotal =551.453 grad(E)=0.584 E(BOND)=92.671 E(ANGL)=68.563 | | E(DIHE)=173.117 E(IMPR)=24.461 E(VDW )=136.563 E(ELEC)=393.849 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=12.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2002.431 E(kin)=8883.151 temperature=500.359 | | Etotal =-10885.581 grad(E)=34.617 E(BOND)=2673.810 E(ANGL)=2442.373 | | E(DIHE)=1974.792 E(IMPR)=195.122 E(VDW )=591.904 E(ELEC)=-18890.964 | | E(HARM)=0.000 E(CDIH)=25.954 E(NCS )=0.000 E(NOE )=101.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2012.576 E(kin)=8881.316 temperature=500.255 | | Etotal =-10893.892 grad(E)=34.376 E(BOND)=2711.873 E(ANGL)=2387.016 | | E(DIHE)=1978.546 E(IMPR)=196.640 E(VDW )=640.325 E(ELEC)=-18921.749 | | E(HARM)=0.000 E(CDIH)=22.940 E(NCS )=0.000 E(NOE )=90.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.100 E(kin)=33.066 temperature=1.862 | | Etotal =35.528 grad(E)=0.184 E(BOND)=48.968 E(ANGL)=35.158 | | E(DIHE)=6.004 E(IMPR)=10.617 E(VDW )=31.627 E(ELEC)=46.341 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=9.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1363.145 E(kin)=8912.966 temperature=502.038 | | Etotal =-10276.111 grad(E)=34.940 E(BOND)=2789.209 E(ANGL)=2387.964 | | E(DIHE)=2114.820 E(IMPR)=187.520 E(VDW )=659.508 E(ELEC)=-18508.302 | | E(HARM)=0.000 E(CDIH)=19.789 E(NCS )=0.000 E(NOE )=73.380 | | 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 300 steps ----------------------- | E(kin)+E(total)=585.732 E(kin)=68.722 temperature=3.871 | | Etotal =574.420 grad(E)=0.594 E(BOND)=93.554 E(ANGL)=64.215 | | E(DIHE)=169.396 E(IMPR)=23.109 E(VDW )=125.625 E(ELEC)=404.734 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=14.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2116.891 E(kin)=8909.576 temperature=501.847 | | Etotal =-11026.467 grad(E)=34.071 E(BOND)=2669.355 E(ANGL)=2466.917 | | E(DIHE)=1961.195 E(IMPR)=203.875 E(VDW )=661.307 E(ELEC)=-19060.650 | | E(HARM)=0.000 E(CDIH)=17.685 E(NCS )=0.000 E(NOE )=53.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2045.656 E(kin)=8889.904 temperature=500.739 | | Etotal =-10935.561 grad(E)=34.359 E(BOND)=2706.983 E(ANGL)=2423.494 | | E(DIHE)=1977.265 E(IMPR)=195.760 E(VDW )=660.623 E(ELEC)=-19003.569 | | E(HARM)=0.000 E(CDIH)=24.865 E(NCS )=0.000 E(NOE )=79.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.268 E(kin)=47.275 temperature=2.663 | | Etotal =61.254 grad(E)=0.238 E(BOND)=53.820 E(ANGL)=37.267 | | E(DIHE)=10.274 E(IMPR)=8.542 E(VDW )=35.072 E(ELEC)=41.078 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=11.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1460.646 E(kin)=8909.671 temperature=501.853 | | Etotal =-10370.318 grad(E)=34.857 E(BOND)=2777.463 E(ANGL)=2393.039 | | E(DIHE)=2095.170 E(IMPR)=188.698 E(VDW )=659.668 E(ELEC)=-18579.055 | | E(HARM)=0.000 E(CDIH)=20.514 E(NCS )=0.000 E(NOE )=74.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=592.712 E(kin)=66.577 temperature=3.750 | | Etotal =580.179 grad(E)=0.593 E(BOND)=93.508 E(ANGL)=62.350 | | E(DIHE)=164.096 E(IMPR)=21.829 E(VDW )=117.060 E(ELEC)=413.140 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=14.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2251.268 E(kin)=8909.382 temperature=501.836 | | Etotal =-11160.650 grad(E)=33.864 E(BOND)=2694.218 E(ANGL)=2418.543 | | E(DIHE)=1927.586 E(IMPR)=211.379 E(VDW )=670.859 E(ELEC)=-19174.456 | | E(HARM)=0.000 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=81.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2220.418 E(kin)=8892.884 temperature=500.907 | | Etotal =-11113.302 grad(E)=34.143 E(BOND)=2682.037 E(ANGL)=2401.042 | | E(DIHE)=1948.807 E(IMPR)=199.843 E(VDW )=656.506 E(ELEC)=-19108.051 | | E(HARM)=0.000 E(CDIH)=21.790 E(NCS )=0.000 E(NOE )=84.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.037 E(kin)=46.707 temperature=2.631 | | Etotal =65.860 grad(E)=0.257 E(BOND)=50.447 E(ANGL)=40.180 | | E(DIHE)=11.398 E(IMPR)=9.191 E(VDW )=39.676 E(ELEC)=29.834 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=12.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1555.618 E(kin)=8907.573 temperature=501.734 | | Etotal =-10463.191 grad(E)=34.768 E(BOND)=2765.534 E(ANGL)=2394.040 | | E(DIHE)=2076.874 E(IMPR)=190.091 E(VDW )=659.272 E(ELEC)=-18645.179 | | E(HARM)=0.000 E(CDIH)=20.674 E(NCS )=0.000 E(NOE )=75.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=609.095 E(kin)=64.668 temperature=3.643 | | Etotal =596.198 grad(E)=0.610 E(BOND)=94.683 E(ANGL)=60.087 | | E(DIHE)=161.000 E(IMPR)=21.002 E(VDW )=110.399 E(ELEC)=424.344 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=14.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2337.647 E(kin)=8882.309 temperature=500.311 | | Etotal =-11219.956 grad(E)=34.142 E(BOND)=2681.710 E(ANGL)=2402.211 | | E(DIHE)=1933.614 E(IMPR)=200.340 E(VDW )=658.480 E(ELEC)=-19215.310 | | E(HARM)=0.000 E(CDIH)=26.794 E(NCS )=0.000 E(NOE )=92.205 | | 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)=-2263.372 E(kin)=8888.265 temperature=500.647 | | Etotal =-11151.637 grad(E)=34.149 E(BOND)=2673.124 E(ANGL)=2429.664 | | E(DIHE)=1932.248 E(IMPR)=201.784 E(VDW )=673.209 E(ELEC)=-19163.208 | | E(HARM)=0.000 E(CDIH)=22.393 E(NCS )=0.000 E(NOE )=79.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.485 E(kin)=45.979 temperature=2.590 | | Etotal =65.420 grad(E)=0.294 E(BOND)=48.701 E(ANGL)=39.861 | | E(DIHE)=5.239 E(IMPR)=5.585 E(VDW )=22.221 E(ELEC)=44.601 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1634.257 E(kin)=8905.428 temperature=501.613 | | Etotal =-10539.685 grad(E)=34.699 E(BOND)=2755.267 E(ANGL)=2397.998 | | E(DIHE)=2060.805 E(IMPR)=191.390 E(VDW )=660.821 E(ELEC)=-18702.738 | | E(HARM)=0.000 E(CDIH)=20.865 E(NCS )=0.000 E(NOE )=75.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=615.979 E(kin)=63.159 temperature=3.558 | | Etotal =602.697 grad(E)=0.615 E(BOND)=95.267 E(ANGL)=59.255 | | E(DIHE)=158.460 E(IMPR)=20.225 E(VDW )=104.440 E(ELEC)=432.187 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=13.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2448.359 E(kin)=8831.895 temperature=497.472 | | Etotal =-11280.254 grad(E)=34.379 E(BOND)=2678.099 E(ANGL)=2487.638 | | E(DIHE)=1931.952 E(IMPR)=207.407 E(VDW )=733.377 E(ELEC)=-19408.178 | | E(HARM)=0.000 E(CDIH)=17.728 E(NCS )=0.000 E(NOE )=71.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.518 E(kin)=8890.417 temperature=500.768 | | Etotal =-11292.935 grad(E)=34.022 E(BOND)=2656.090 E(ANGL)=2447.227 | | E(DIHE)=1939.070 E(IMPR)=203.075 E(VDW )=632.436 E(ELEC)=-19273.127 | | E(HARM)=0.000 E(CDIH)=24.428 E(NCS )=0.000 E(NOE )=77.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.131 E(kin)=40.255 temperature=2.267 | | Etotal =54.573 grad(E)=0.288 E(BOND)=47.995 E(ANGL)=40.722 | | E(DIHE)=10.524 E(IMPR)=6.106 E(VDW )=47.014 E(ELEC)=46.452 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=13.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1711.083 E(kin)=8903.926 temperature=501.529 | | Etotal =-10615.010 grad(E)=34.631 E(BOND)=2745.349 E(ANGL)=2402.921 | | E(DIHE)=2048.631 E(IMPR)=192.559 E(VDW )=657.983 E(ELEC)=-18759.777 | | E(HARM)=0.000 E(CDIH)=21.221 E(NCS )=0.000 E(NOE )=76.104 | | 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 500 steps ----------------------- | E(kin)+E(total)=628.306 E(kin)=61.420 temperature=3.460 | | Etotal =615.046 grad(E)=0.625 E(BOND)=96.352 E(ANGL)=59.531 | | E(DIHE)=154.737 E(IMPR)=19.600 E(VDW )=100.551 E(ELEC)=444.526 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=13.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2512.492 E(kin)=8847.901 temperature=498.373 | | Etotal =-11360.393 grad(E)=34.483 E(BOND)=2730.615 E(ANGL)=2408.247 | | E(DIHE)=1911.245 E(IMPR)=203.583 E(VDW )=679.897 E(ELEC)=-19407.321 | | E(HARM)=0.000 E(CDIH)=29.540 E(NCS )=0.000 E(NOE )=83.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.192 E(kin)=8885.782 temperature=500.507 | | Etotal =-11341.974 grad(E)=34.027 E(BOND)=2664.537 E(ANGL)=2409.967 | | E(DIHE)=1940.490 E(IMPR)=192.712 E(VDW )=740.047 E(ELEC)=-19387.980 | | E(HARM)=0.000 E(CDIH)=22.298 E(NCS )=0.000 E(NOE )=75.956 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.056 E(kin)=44.832 temperature=2.525 | | Etotal =56.466 grad(E)=0.336 E(BOND)=42.637 E(ANGL)=32.432 | | E(DIHE)=15.225 E(IMPR)=5.099 E(VDW )=36.172 E(ELEC)=38.150 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1778.820 E(kin)=8902.277 temperature=501.436 | | Etotal =-10681.097 grad(E)=34.576 E(BOND)=2738.002 E(ANGL)=2403.562 | | E(DIHE)=2038.800 E(IMPR)=192.573 E(VDW )=665.443 E(ELEC)=-18816.886 | | E(HARM)=0.000 E(CDIH)=21.319 E(NCS )=0.000 E(NOE )=76.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=636.255 E(kin)=60.328 temperature=3.398 | | Etotal =622.782 grad(E)=0.629 E(BOND)=95.628 E(ANGL)=57.632 | | E(DIHE)=150.846 E(IMPR)=18.751 E(VDW )=99.332 E(ELEC)=460.854 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=13.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2452.985 E(kin)=8809.794 temperature=496.227 | | Etotal =-11262.779 grad(E)=34.702 E(BOND)=2760.730 E(ANGL)=2438.018 | | E(DIHE)=1928.973 E(IMPR)=218.649 E(VDW )=609.165 E(ELEC)=-19310.312 | | E(HARM)=0.000 E(CDIH)=24.992 E(NCS )=0.000 E(NOE )=67.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2478.396 E(kin)=8869.295 temperature=499.578 | | Etotal =-11347.692 grad(E)=33.988 E(BOND)=2663.455 E(ANGL)=2362.995 | | E(DIHE)=1935.175 E(IMPR)=200.052 E(VDW )=652.591 E(ELEC)=-19268.204 | | E(HARM)=0.000 E(CDIH)=20.230 E(NCS )=0.000 E(NOE )=86.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.860 E(kin)=47.570 temperature=2.679 | | Etotal =62.973 grad(E)=0.356 E(BOND)=49.222 E(ANGL)=37.096 | | E(DIHE)=8.599 E(IMPR)=6.307 E(VDW )=22.424 E(ELEC)=61.022 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=8.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1837.118 E(kin)=8899.528 temperature=501.281 | | Etotal =-10736.647 grad(E)=34.527 E(BOND)=2731.790 E(ANGL)=2400.181 | | E(DIHE)=2030.165 E(IMPR)=193.196 E(VDW )=664.372 E(ELEC)=-18854.496 | | E(HARM)=0.000 E(CDIH)=21.228 E(NCS )=0.000 E(NOE )=76.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=639.237 E(kin)=60.065 temperature=3.383 | | Etotal =624.348 grad(E)=0.632 E(BOND)=94.916 E(ANGL)=57.316 | | E(DIHE)=147.257 E(IMPR)=18.163 E(VDW )=95.390 E(ELEC)=458.865 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=13.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2543.403 E(kin)=8857.217 temperature=498.898 | | Etotal =-11400.620 grad(E)=34.045 E(BOND)=2705.929 E(ANGL)=2387.743 | | E(DIHE)=1903.399 E(IMPR)=193.824 E(VDW )=455.302 E(ELEC)=-19151.810 | | E(HARM)=0.000 E(CDIH)=27.102 E(NCS )=0.000 E(NOE )=77.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.519 E(kin)=8887.408 temperature=500.598 | | Etotal =-11382.926 grad(E)=34.008 E(BOND)=2657.576 E(ANGL)=2419.752 | | E(DIHE)=1925.009 E(IMPR)=209.904 E(VDW )=554.261 E(ELEC)=-19249.312 | | E(HARM)=0.000 E(CDIH)=22.238 E(NCS )=0.000 E(NOE )=77.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.105 E(kin)=44.873 temperature=2.528 | | Etotal =55.903 grad(E)=0.316 E(BOND)=55.519 E(ANGL)=61.107 | | E(DIHE)=11.396 E(IMPR)=8.439 E(VDW )=47.623 E(ELEC)=61.666 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=13.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1887.765 E(kin)=8898.596 temperature=501.229 | | Etotal =-10786.361 grad(E)=34.487 E(BOND)=2726.081 E(ANGL)=2401.686 | | E(DIHE)=2022.076 E(IMPR)=194.481 E(VDW )=655.902 E(ELEC)=-18884.867 | | E(HARM)=0.000 E(CDIH)=21.306 E(NCS )=0.000 E(NOE )=76.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=638.789 E(kin)=59.124 temperature=3.330 | | Etotal =624.278 grad(E)=0.629 E(BOND)=94.574 E(ANGL)=57.852 | | E(DIHE)=144.263 E(IMPR)=18.161 E(VDW )=97.132 E(ELEC)=453.565 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=13.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2500.893 E(kin)=8811.113 temperature=496.301 | | Etotal =-11312.007 grad(E)=34.400 E(BOND)=2733.307 E(ANGL)=2405.599 | | E(DIHE)=1960.139 E(IMPR)=195.256 E(VDW )=490.640 E(ELEC)=-19189.451 | | E(HARM)=0.000 E(CDIH)=19.353 E(NCS )=0.000 E(NOE )=73.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.986 E(kin)=8871.564 temperature=499.706 | | Etotal =-11413.550 grad(E)=33.970 E(BOND)=2652.828 E(ANGL)=2402.833 | | E(DIHE)=1948.025 E(IMPR)=206.980 E(VDW )=514.941 E(ELEC)=-19230.119 | | E(HARM)=0.000 E(CDIH)=22.726 E(NCS )=0.000 E(NOE )=68.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.438 E(kin)=46.315 temperature=2.609 | | Etotal =52.384 grad(E)=0.325 E(BOND)=54.829 E(ANGL)=25.401 | | E(DIHE)=14.155 E(IMPR)=4.159 E(VDW )=36.556 E(ELEC)=47.910 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=5.986 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1934.495 E(kin)=8896.665 temperature=501.120 | | Etotal =-10831.160 grad(E)=34.450 E(BOND)=2720.849 E(ANGL)=2401.768 | | E(DIHE)=2016.787 E(IMPR)=195.374 E(VDW )=645.833 E(ELEC)=-18909.527 | | E(HARM)=0.000 E(CDIH)=21.407 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 700 steps ----------------------- | E(kin)+E(total)=638.216 E(kin)=58.716 temperature=3.307 | | Etotal =623.034 grad(E)=0.626 E(BOND)=94.213 E(ANGL)=56.160 | | E(DIHE)=140.368 E(IMPR)=17.828 E(VDW )=100.867 E(ELEC)=446.203 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=13.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2703.551 E(kin)=8786.673 temperature=494.924 | | Etotal =-11490.224 grad(E)=34.077 E(BOND)=2691.522 E(ANGL)=2419.907 | | E(DIHE)=1937.028 E(IMPR)=210.536 E(VDW )=596.251 E(ELEC)=-19456.967 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=94.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2641.521 E(kin)=8899.601 temperature=501.285 | | Etotal =-11541.121 grad(E)=33.876 E(BOND)=2642.962 E(ANGL)=2383.900 | | E(DIHE)=1946.724 E(IMPR)=199.417 E(VDW )=511.425 E(ELEC)=-19316.450 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=73.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.747 E(kin)=44.346 temperature=2.498 | | Etotal =69.081 grad(E)=0.177 E(BOND)=52.827 E(ANGL)=40.665 | | E(DIHE)=7.729 E(IMPR)=4.678 E(VDW )=49.570 E(ELEC)=122.642 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=9.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1981.630 E(kin)=8896.861 temperature=501.131 | | Etotal =-10878.491 grad(E)=34.412 E(BOND)=2715.656 E(ANGL)=2400.577 | | E(DIHE)=2012.116 E(IMPR)=195.643 E(VDW )=636.873 E(ELEC)=-18936.656 | | E(HARM)=0.000 E(CDIH)=21.110 E(NCS )=0.000 E(NOE )=76.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=641.593 E(kin)=57.874 temperature=3.260 | | Etotal =627.674 grad(E)=0.623 E(BOND)=94.063 E(ANGL)=55.442 | | E(DIHE)=136.745 E(IMPR)=17.295 E(VDW )=103.845 E(ELEC)=443.993 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=12.826 | | 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 682563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2703.397 E(kin)=8922.473 temperature=502.574 | | Etotal =-11625.870 grad(E)=34.263 E(BOND)=2690.489 E(ANGL)=2420.157 | | E(DIHE)=1911.277 E(IMPR)=205.213 E(VDW )=611.631 E(ELEC)=-19541.750 | | E(HARM)=0.000 E(CDIH)=22.005 E(NCS )=0.000 E(NOE )=55.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.412 E(kin)=8882.708 temperature=500.334 | | Etotal =-11544.120 grad(E)=33.912 E(BOND)=2657.057 E(ANGL)=2384.997 | | E(DIHE)=1925.777 E(IMPR)=209.209 E(VDW )=600.613 E(ELEC)=-19415.805 | | E(HARM)=0.000 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=75.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.790 E(kin)=62.657 temperature=3.529 | | Etotal =77.648 grad(E)=0.420 E(BOND)=51.352 E(ANGL)=35.958 | | E(DIHE)=5.697 E(IMPR)=4.477 E(VDW )=14.397 E(ELEC)=62.320 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=9.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2024.116 E(kin)=8895.976 temperature=501.081 | | Etotal =-10920.093 grad(E)=34.381 E(BOND)=2711.994 E(ANGL)=2399.603 | | E(DIHE)=2006.720 E(IMPR)=196.491 E(VDW )=634.606 E(ELEC)=-18966.602 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=76.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=642.728 E(kin)=58.285 temperature=3.283 | | Etotal =629.038 grad(E)=0.625 E(BOND)=93.064 E(ANGL)=54.559 | | E(DIHE)=134.049 E(IMPR)=17.102 E(VDW )=100.994 E(ELEC)=445.538 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=12.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2671.512 E(kin)=8863.611 temperature=499.258 | | Etotal =-11535.123 grad(E)=33.785 E(BOND)=2668.116 E(ANGL)=2364.881 | | E(DIHE)=1877.574 E(IMPR)=213.305 E(VDW )=507.751 E(ELEC)=-19254.523 | | E(HARM)=0.000 E(CDIH)=16.034 E(NCS )=0.000 E(NOE )=71.739 | | 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)=-2752.341 E(kin)=8868.328 temperature=499.524 | | Etotal =-11620.669 grad(E)=33.842 E(BOND)=2644.013 E(ANGL)=2378.832 | | E(DIHE)=1897.605 E(IMPR)=213.836 E(VDW )=563.755 E(ELEC)=-19404.016 | | E(HARM)=0.000 E(CDIH)=19.521 E(NCS )=0.000 E(NOE )=65.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.950 E(kin)=53.808 temperature=3.031 | | Etotal =68.799 grad(E)=0.311 E(BOND)=51.800 E(ANGL)=46.205 | | E(DIHE)=14.850 E(IMPR)=7.738 E(VDW )=60.474 E(ELEC)=116.256 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2066.953 E(kin)=8894.350 temperature=500.990 | | Etotal =-10961.303 grad(E)=34.349 E(BOND)=2707.995 E(ANGL)=2398.381 | | E(DIHE)=2000.301 E(IMPR)=197.512 E(VDW )=630.439 E(ELEC)=-18992.333 | | E(HARM)=0.000 E(CDIH)=20.839 E(NCS )=0.000 E(NOE )=75.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=646.708 E(kin)=58.395 temperature=3.289 | | Etotal =632.348 grad(E)=0.624 E(BOND)=92.548 E(ANGL)=54.324 | | E(DIHE)=132.606 E(IMPR)=17.189 E(VDW )=100.463 E(ELEC)=445.214 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=12.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2574.542 E(kin)=8913.452 temperature=502.065 | | Etotal =-11487.994 grad(E)=33.756 E(BOND)=2668.338 E(ANGL)=2391.643 | | E(DIHE)=1870.144 E(IMPR)=197.666 E(VDW )=498.616 E(ELEC)=-19193.599 | | E(HARM)=0.000 E(CDIH)=15.324 E(NCS )=0.000 E(NOE )=63.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2649.297 E(kin)=8866.595 temperature=499.426 | | Etotal =-11515.892 grad(E)=33.939 E(BOND)=2648.200 E(ANGL)=2386.690 | | E(DIHE)=1885.451 E(IMPR)=200.968 E(VDW )=487.098 E(ELEC)=-19217.943 | | E(HARM)=0.000 E(CDIH)=18.741 E(NCS )=0.000 E(NOE )=74.903 | | 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)=41.736 E(kin)=48.325 temperature=2.722 | | Etotal =67.627 grad(E)=0.319 E(BOND)=42.967 E(ANGL)=46.135 | | E(DIHE)=11.180 E(IMPR)=6.034 E(VDW )=26.005 E(ELEC)=71.080 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=9.120 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2099.305 E(kin)=8892.808 temperature=500.903 | | Etotal =-10992.113 grad(E)=34.326 E(BOND)=2704.673 E(ANGL)=2397.732 | | E(DIHE)=1993.921 E(IMPR)=197.704 E(VDW )=622.475 E(ELEC)=-19004.867 | | E(HARM)=0.000 E(CDIH)=20.722 E(NCS )=0.000 E(NOE )=75.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=642.563 E(kin)=58.230 temperature=3.280 | | Etotal =627.727 grad(E)=0.618 E(BOND)=91.539 E(ANGL)=53.968 | | E(DIHE)=131.554 E(IMPR)=16.783 E(VDW )=103.188 E(ELEC)=436.067 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=12.406 | | 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 695169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2552.794 E(kin)=8961.345 temperature=504.763 | | Etotal =-11514.139 grad(E)=33.592 E(BOND)=2635.864 E(ANGL)=2328.876 | | E(DIHE)=1912.256 E(IMPR)=191.442 E(VDW )=603.903 E(ELEC)=-19278.895 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=75.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2501.290 E(kin)=8874.958 temperature=499.897 | | Etotal =-11376.248 grad(E)=34.063 E(BOND)=2671.655 E(ANGL)=2416.097 | | E(DIHE)=1907.655 E(IMPR)=204.205 E(VDW )=555.429 E(ELEC)=-19213.630 | | E(HARM)=0.000 E(CDIH)=17.740 E(NCS )=0.000 E(NOE )=64.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.777 E(kin)=60.636 temperature=3.415 | | Etotal =78.227 grad(E)=0.361 E(BOND)=43.916 E(ANGL)=42.653 | | E(DIHE)=15.715 E(IMPR)=10.307 E(VDW )=28.208 E(ELEC)=57.093 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=5.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2120.463 E(kin)=8891.869 temperature=500.850 | | Etotal =-11012.331 grad(E)=34.313 E(BOND)=2702.935 E(ANGL)=2398.699 | | E(DIHE)=1989.380 E(IMPR)=198.046 E(VDW )=618.947 E(ELEC)=-19015.854 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=74.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=631.963 E(kin)=58.495 temperature=3.295 | | Etotal =617.237 grad(E)=0.610 E(BOND)=89.968 E(ANGL)=53.589 | | E(DIHE)=129.536 E(IMPR)=16.570 E(VDW )=101.751 E(ELEC)=427.190 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=12.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2637.165 E(kin)=8899.905 temperature=501.302 | | Etotal =-11537.070 grad(E)=33.597 E(BOND)=2658.653 E(ANGL)=2211.446 | | E(DIHE)=1908.459 E(IMPR)=216.214 E(VDW )=383.993 E(ELEC)=-19003.273 | | E(HARM)=0.000 E(CDIH)=16.974 E(NCS )=0.000 E(NOE )=70.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2617.181 E(kin)=8885.953 temperature=500.517 | | Etotal =-11503.133 grad(E)=34.008 E(BOND)=2664.619 E(ANGL)=2355.633 | | E(DIHE)=1901.390 E(IMPR)=195.992 E(VDW )=475.000 E(ELEC)=-19193.882 | | E(HARM)=0.000 E(CDIH)=20.087 E(NCS )=0.000 E(NOE )=78.029 | | 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)=30.037 E(kin)=59.168 temperature=3.333 | | Etotal =62.921 grad(E)=0.429 E(BOND)=31.667 E(ANGL)=49.848 | | E(DIHE)=7.668 E(IMPR)=12.726 E(VDW )=59.117 E(ELEC)=86.359 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2145.298 E(kin)=8891.573 temperature=500.833 | | Etotal =-11036.871 grad(E)=34.297 E(BOND)=2701.020 E(ANGL)=2396.545 | | E(DIHE)=1984.981 E(IMPR)=197.943 E(VDW )=611.749 E(ELEC)=-19024.756 | | E(HARM)=0.000 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=75.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=625.438 E(kin)=58.543 temperature=3.298 | | Etotal =611.206 grad(E)=0.606 E(BOND)=88.371 E(ANGL)=54.227 | | E(DIHE)=127.716 E(IMPR)=16.405 E(VDW )=104.855 E(ELEC)=418.623 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=12.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2628.686 E(kin)=8906.583 temperature=501.679 | | Etotal =-11535.269 grad(E)=33.602 E(BOND)=2628.805 E(ANGL)=2328.329 | | E(DIHE)=1882.929 E(IMPR)=201.989 E(VDW )=423.828 E(ELEC)=-19086.153 | | E(HARM)=0.000 E(CDIH)=21.774 E(NCS )=0.000 E(NOE )=63.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.819 E(kin)=8875.233 temperature=499.913 | | Etotal =-11457.052 grad(E)=34.076 E(BOND)=2672.096 E(ANGL)=2357.703 | | E(DIHE)=1904.307 E(IMPR)=202.802 E(VDW )=399.941 E(ELEC)=-19076.671 | | E(HARM)=0.000 E(CDIH)=19.783 E(NCS )=0.000 E(NOE )=62.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.816 E(kin)=63.540 temperature=3.579 | | Etotal =77.359 grad(E)=0.323 E(BOND)=33.704 E(ANGL)=52.544 | | E(DIHE)=12.784 E(IMPR)=5.580 E(VDW )=12.847 E(ELEC)=56.522 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=8.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2166.085 E(kin)=8890.795 temperature=500.789 | | Etotal =-11056.880 grad(E)=34.287 E(BOND)=2699.642 E(ANGL)=2394.696 | | E(DIHE)=1981.139 E(IMPR)=198.174 E(VDW )=601.663 E(ELEC)=-19027.228 | | E(HARM)=0.000 E(CDIH)=20.505 E(NCS )=0.000 E(NOE )=74.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=617.507 E(kin)=58.893 temperature=3.317 | | Etotal =603.387 grad(E)=0.597 E(BOND)=86.773 E(ANGL)=54.776 | | E(DIHE)=125.847 E(IMPR)=16.089 E(VDW )=111.864 E(ELEC)=408.870 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=12.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2733.815 E(kin)=8920.999 temperature=502.491 | | Etotal =-11654.814 grad(E)=34.094 E(BOND)=2616.165 E(ANGL)=2353.846 | | E(DIHE)=1841.988 E(IMPR)=196.680 E(VDW )=269.538 E(ELEC)=-19010.325 | | E(HARM)=0.000 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=66.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2664.518 E(kin)=8892.689 temperature=500.896 | | Etotal =-11557.207 grad(E)=34.036 E(BOND)=2664.190 E(ANGL)=2349.803 | | E(DIHE)=1856.725 E(IMPR)=201.431 E(VDW )=362.520 E(ELEC)=-19076.822 | | E(HARM)=0.000 E(CDIH)=16.304 E(NCS )=0.000 E(NOE )=68.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.842 E(kin)=60.006 temperature=3.380 | | Etotal =70.548 grad(E)=0.366 E(BOND)=34.491 E(ANGL)=43.530 | | E(DIHE)=17.885 E(IMPR)=6.358 E(VDW )=36.580 E(ELEC)=29.415 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=11.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2188.741 E(kin)=8890.881 temperature=500.794 | | Etotal =-11079.622 grad(E)=34.275 E(BOND)=2698.031 E(ANGL)=2392.655 | | E(DIHE)=1975.484 E(IMPR)=198.322 E(VDW )=590.793 E(ELEC)=-19029.482 | | E(HARM)=0.000 E(CDIH)=20.314 E(NCS )=0.000 E(NOE )=74.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=612.218 E(kin)=58.946 temperature=3.320 | | Etotal =598.844 grad(E)=0.591 E(BOND)=85.416 E(ANGL)=55.115 | | E(DIHE)=125.713 E(IMPR)=15.792 E(VDW )=120.361 E(ELEC)=399.652 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=12.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2663.741 E(kin)=8802.448 temperature=495.813 | | Etotal =-11466.189 grad(E)=34.334 E(BOND)=2649.863 E(ANGL)=2397.076 | | E(DIHE)=1863.223 E(IMPR)=195.285 E(VDW )=481.637 E(ELEC)=-19141.887 | | E(HARM)=0.000 E(CDIH)=24.575 E(NCS )=0.000 E(NOE )=64.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2699.418 E(kin)=8865.728 temperature=499.377 | | Etotal =-11565.146 grad(E)=33.999 E(BOND)=2659.071 E(ANGL)=2363.203 | | E(DIHE)=1856.422 E(IMPR)=196.305 E(VDW )=447.020 E(ELEC)=-19168.943 | | E(HARM)=0.000 E(CDIH)=18.418 E(NCS )=0.000 E(NOE )=63.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.242 E(kin)=55.260 temperature=3.113 | | Etotal =65.373 grad(E)=0.370 E(BOND)=36.085 E(ANGL)=46.931 | | E(DIHE)=11.781 E(IMPR)=4.453 E(VDW )=64.327 E(ELEC)=54.388 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=7.956 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2210.944 E(kin)=8889.787 temperature=500.733 | | Etotal =-11100.732 grad(E)=34.263 E(BOND)=2696.337 E(ANGL)=2391.375 | | E(DIHE)=1970.307 E(IMPR)=198.235 E(VDW )=584.542 E(ELEC)=-19035.546 | | E(HARM)=0.000 E(CDIH)=20.232 E(NCS )=0.000 E(NOE )=73.787 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=607.800 E(kin)=59.013 temperature=3.324 | | Etotal =594.148 grad(E)=0.586 E(BOND)=84.252 E(ANGL)=55.113 | | E(DIHE)=125.349 E(IMPR)=15.478 E(VDW )=122.052 E(ELEC)=392.065 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=12.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2686.174 E(kin)=8805.973 temperature=496.012 | | Etotal =-11492.147 grad(E)=34.649 E(BOND)=2656.757 E(ANGL)=2367.727 | | E(DIHE)=1864.808 E(IMPR)=219.609 E(VDW )=408.026 E(ELEC)=-19104.470 | | E(HARM)=0.000 E(CDIH)=24.087 E(NCS )=0.000 E(NOE )=71.309 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2664.081 E(kin)=8881.695 temperature=500.277 | | Etotal =-11545.776 grad(E)=34.012 E(BOND)=2669.102 E(ANGL)=2347.388 | | E(DIHE)=1868.691 E(IMPR)=200.700 E(VDW )=479.557 E(ELEC)=-19207.957 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=76.517 | | 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)=25.581 E(kin)=56.638 temperature=3.190 | | Etotal =64.308 grad(E)=0.425 E(BOND)=44.953 E(ANGL)=48.331 | | E(DIHE)=6.442 E(IMPR)=6.735 E(VDW )=41.172 E(ELEC)=47.236 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2229.825 E(kin)=8889.450 temperature=500.714 | | Etotal =-11119.275 grad(E)=34.253 E(BOND)=2695.202 E(ANGL)=2389.542 | | E(DIHE)=1966.073 E(IMPR)=198.337 E(VDW )=580.168 E(ELEC)=-19042.729 | | E(HARM)=0.000 E(CDIH)=20.231 E(NCS )=0.000 E(NOE )=73.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=601.876 E(kin)=58.939 temperature=3.320 | | Etotal =588.544 grad(E)=0.582 E(BOND)=83.166 E(ANGL)=55.547 | | E(DIHE)=124.385 E(IMPR)=15.223 E(VDW )=121.600 E(ELEC)=385.473 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=12.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2734.495 E(kin)=8827.580 temperature=497.229 | | Etotal =-11562.075 grad(E)=34.449 E(BOND)=2673.903 E(ANGL)=2281.079 | | E(DIHE)=1856.088 E(IMPR)=208.371 E(VDW )=387.382 E(ELEC)=-19057.327 | | E(HARM)=0.000 E(CDIH)=21.803 E(NCS )=0.000 E(NOE )=66.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2745.577 E(kin)=8882.380 temperature=500.315 | | Etotal =-11627.957 grad(E)=33.908 E(BOND)=2644.990 E(ANGL)=2307.144 | | E(DIHE)=1864.499 E(IMPR)=210.241 E(VDW )=346.357 E(ELEC)=-19087.275 | | E(HARM)=0.000 E(CDIH)=17.762 E(NCS )=0.000 E(NOE )=68.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.103 E(kin)=63.930 temperature=3.601 | | Etotal =71.378 grad(E)=0.479 E(BOND)=42.331 E(ANGL)=48.943 | | E(DIHE)=12.709 E(IMPR)=8.078 E(VDW )=25.144 E(ELEC)=34.637 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=5.059 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2250.455 E(kin)=8889.167 temperature=500.698 | | Etotal =-11139.622 grad(E)=34.239 E(BOND)=2693.194 E(ANGL)=2386.246 | | E(DIHE)=1962.010 E(IMPR)=198.814 E(VDW )=570.815 E(ELEC)=-19044.511 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=73.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=598.354 E(kin)=59.163 temperature=3.332 | | Etotal =585.379 grad(E)=0.582 E(BOND)=82.513 E(ANGL)=57.607 | | E(DIHE)=123.513 E(IMPR)=15.183 E(VDW )=127.749 E(ELEC)=377.850 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=12.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2612.955 E(kin)=8915.724 temperature=502.193 | | Etotal =-11528.679 grad(E)=34.001 E(BOND)=2648.237 E(ANGL)=2363.813 | | E(DIHE)=1877.065 E(IMPR)=202.891 E(VDW )=419.571 E(ELEC)=-19117.537 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=62.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2676.292 E(kin)=8862.760 temperature=499.210 | | Etotal =-11539.051 grad(E)=34.018 E(BOND)=2664.816 E(ANGL)=2333.464 | | E(DIHE)=1861.015 E(IMPR)=200.324 E(VDW )=432.389 E(ELEC)=-19114.591 | | E(HARM)=0.000 E(CDIH)=17.979 E(NCS )=0.000 E(NOE )=65.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.121 E(kin)=54.678 temperature=3.080 | | Etotal =70.149 grad(E)=0.352 E(BOND)=33.759 E(ANGL)=52.511 | | E(DIHE)=16.536 E(IMPR)=3.436 E(VDW )=44.096 E(ELEC)=57.564 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=10.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2266.834 E(kin)=8888.152 temperature=500.640 | | Etotal =-11154.985 grad(E)=34.231 E(BOND)=2692.102 E(ANGL)=2384.216 | | E(DIHE)=1958.126 E(IMPR)=198.872 E(VDW )=565.491 E(ELEC)=-19047.207 | | E(HARM)=0.000 E(CDIH)=20.050 E(NCS )=0.000 E(NOE )=73.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=592.491 E(kin)=59.215 temperature=3.335 | | Etotal =579.292 grad(E)=0.577 E(BOND)=81.364 E(ANGL)=58.309 | | E(DIHE)=122.705 E(IMPR)=14.906 E(VDW )=128.357 E(ELEC)=370.929 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=12.096 | | 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 698962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2491.405 E(kin)=8856.633 temperature=498.865 | | Etotal =-11348.038 grad(E)=34.141 E(BOND)=2724.589 E(ANGL)=2312.318 | | E(DIHE)=1856.323 E(IMPR)=197.621 E(VDW )=407.540 E(ELEC)=-18948.700 | | E(HARM)=0.000 E(CDIH)=26.944 E(NCS )=0.000 E(NOE )=75.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2562.653 E(kin)=8859.214 temperature=499.010 | | Etotal =-11421.867 grad(E)=34.220 E(BOND)=2692.272 E(ANGL)=2343.344 | | E(DIHE)=1859.381 E(IMPR)=199.569 E(VDW )=376.868 E(ELEC)=-18986.754 | | E(HARM)=0.000 E(CDIH)=20.018 E(NCS )=0.000 E(NOE )=73.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.671 E(kin)=53.328 temperature=3.004 | | Etotal =84.197 grad(E)=0.308 E(BOND)=43.622 E(ANGL)=33.686 | | E(DIHE)=8.207 E(IMPR)=6.925 E(VDW )=21.765 E(ELEC)=75.252 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2277.790 E(kin)=8887.080 temperature=500.580 | | Etotal =-11164.870 grad(E)=34.230 E(BOND)=2692.108 E(ANGL)=2382.702 | | E(DIHE)=1954.469 E(IMPR)=198.898 E(VDW )=558.505 E(ELEC)=-19044.968 | | E(HARM)=0.000 E(CDIH)=20.049 E(NCS )=0.000 E(NOE )=73.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=584.222 E(kin)=59.260 temperature=3.338 | | Etotal =570.923 grad(E)=0.569 E(BOND)=80.283 E(ANGL)=58.100 | | E(DIHE)=121.857 E(IMPR)=14.688 E(VDW )=130.965 E(ELEC)=364.462 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=11.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2600.653 E(kin)=8813.344 temperature=496.427 | | Etotal =-11413.997 grad(E)=34.319 E(BOND)=2692.355 E(ANGL)=2386.120 | | E(DIHE)=1852.784 E(IMPR)=199.894 E(VDW )=331.380 E(ELEC)=-18965.780 | | E(HARM)=0.000 E(CDIH)=10.773 E(NCS )=0.000 E(NOE )=78.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.179 E(kin)=8890.876 temperature=500.794 | | Etotal =-11478.054 grad(E)=34.254 E(BOND)=2692.271 E(ANGL)=2327.858 | | E(DIHE)=1860.584 E(IMPR)=196.045 E(VDW )=365.625 E(ELEC)=-19012.405 | | E(HARM)=0.000 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=73.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.814 E(kin)=53.834 temperature=3.032 | | Etotal =73.228 grad(E)=0.260 E(BOND)=42.682 E(ANGL)=35.116 | | E(DIHE)=5.105 E(IMPR)=3.648 E(VDW )=28.887 E(ELEC)=66.475 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2288.839 E(kin)=8887.215 temperature=500.588 | | Etotal =-11176.055 grad(E)=34.231 E(BOND)=2692.114 E(ANGL)=2380.743 | | E(DIHE)=1951.116 E(IMPR)=198.796 E(VDW )=551.617 E(ELEC)=-19043.805 | | E(HARM)=0.000 E(CDIH)=19.999 E(NCS )=0.000 E(NOE )=73.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=576.699 E(kin)=59.079 temperature=3.328 | | Etotal =563.809 grad(E)=0.561 E(BOND)=79.248 E(ANGL)=58.333 | | E(DIHE)=120.926 E(IMPR)=14.450 E(VDW )=133.604 E(ELEC)=358.166 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=11.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2579.453 E(kin)=8818.480 temperature=496.716 | | Etotal =-11397.934 grad(E)=34.318 E(BOND)=2750.821 E(ANGL)=2353.312 | | E(DIHE)=1828.663 E(IMPR)=198.641 E(VDW )=274.879 E(ELEC)=-18897.834 | | E(HARM)=0.000 E(CDIH)=17.051 E(NCS )=0.000 E(NOE )=76.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.762 E(kin)=8874.405 temperature=499.866 | | Etotal =-11472.167 grad(E)=34.288 E(BOND)=2696.135 E(ANGL)=2352.885 | | E(DIHE)=1837.533 E(IMPR)=191.762 E(VDW )=273.997 E(ELEC)=-18914.643 | | E(HARM)=0.000 E(CDIH)=17.702 E(NCS )=0.000 E(NOE )=72.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.124 E(kin)=61.376 temperature=3.457 | | Etotal =71.931 grad(E)=0.249 E(BOND)=41.635 E(ANGL)=33.126 | | E(DIHE)=7.819 E(IMPR)=8.345 E(VDW )=22.688 E(ELEC)=50.072 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=7.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2299.492 E(kin)=8886.774 temperature=500.563 | | Etotal =-11186.266 grad(E)=34.233 E(BOND)=2692.253 E(ANGL)=2379.783 | | E(DIHE)=1947.199 E(IMPR)=198.553 E(VDW )=542.043 E(ELEC)=-19039.351 | | E(HARM)=0.000 E(CDIH)=19.919 E(NCS )=0.000 E(NOE )=73.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=569.527 E(kin)=59.205 temperature=3.335 | | Etotal =556.792 grad(E)=0.553 E(BOND)=78.256 E(ANGL)=57.871 | | E(DIHE)=120.626 E(IMPR)=14.340 E(VDW )=140.778 E(ELEC)=352.847 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=11.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2494.457 E(kin)=8940.210 temperature=503.573 | | Etotal =-11434.667 grad(E)=34.435 E(BOND)=2711.218 E(ANGL)=2376.007 | | E(DIHE)=1832.034 E(IMPR)=202.448 E(VDW )=237.474 E(ELEC)=-18869.308 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=61.832 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2542.136 E(kin)=8869.426 temperature=499.586 | | Etotal =-11411.561 grad(E)=34.419 E(BOND)=2697.851 E(ANGL)=2361.347 | | E(DIHE)=1836.787 E(IMPR)=190.776 E(VDW )=311.109 E(ELEC)=-18903.238 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=75.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.089 E(kin)=43.927 temperature=2.474 | | Etotal =49.687 grad(E)=0.262 E(BOND)=41.376 E(ANGL)=47.867 | | E(DIHE)=7.429 E(IMPR)=5.570 E(VDW )=32.366 E(ELEC)=36.919 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=11.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2307.580 E(kin)=8886.195 temperature=500.530 | | Etotal =-11193.775 grad(E)=34.239 E(BOND)=2692.439 E(ANGL)=2379.168 | | E(DIHE)=1943.519 E(IMPR)=198.294 E(VDW )=534.346 E(ELEC)=-19034.814 | | E(HARM)=0.000 E(CDIH)=19.876 E(NCS )=0.000 E(NOE )=73.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=561.664 E(kin)=58.843 temperature=3.314 | | Etotal =549.000 grad(E)=0.547 E(BOND)=77.317 E(ANGL)=57.661 | | E(DIHE)=120.251 E(IMPR)=14.205 E(VDW )=144.607 E(ELEC)=347.841 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=11.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2458.604 E(kin)=8966.956 temperature=505.079 | | Etotal =-11425.560 grad(E)=34.265 E(BOND)=2709.163 E(ANGL)=2338.420 | | E(DIHE)=1850.325 E(IMPR)=190.909 E(VDW )=253.482 E(ELEC)=-18847.730 | | E(HARM)=0.000 E(CDIH)=14.813 E(NCS )=0.000 E(NOE )=65.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.511 E(kin)=8872.285 temperature=499.747 | | Etotal =-11361.796 grad(E)=34.477 E(BOND)=2710.332 E(ANGL)=2364.533 | | E(DIHE)=1835.217 E(IMPR)=204.348 E(VDW )=264.779 E(ELEC)=-18828.409 | | E(HARM)=0.000 E(CDIH)=19.550 E(NCS )=0.000 E(NOE )=67.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.136 E(kin)=62.386 temperature=3.514 | | Etotal =67.039 grad(E)=0.163 E(BOND)=52.175 E(ANGL)=34.414 | | E(DIHE)=12.453 E(IMPR)=5.358 E(VDW )=26.372 E(ELEC)=30.469 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=9.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2313.449 E(kin)=8885.747 temperature=500.505 | | Etotal =-11199.195 grad(E)=34.247 E(BOND)=2693.017 E(ANGL)=2378.696 | | E(DIHE)=1940.025 E(IMPR)=198.489 E(VDW )=525.650 E(ELEC)=-19028.155 | | E(HARM)=0.000 E(CDIH)=19.866 E(NCS )=0.000 E(NOE )=73.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=553.510 E(kin)=59.011 temperature=3.324 | | Etotal =541.022 grad(E)=0.541 E(BOND)=76.700 E(ANGL)=57.117 | | E(DIHE)=119.854 E(IMPR)=14.048 E(VDW )=150.092 E(ELEC)=344.166 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2723.630 E(kin)=8914.513 temperature=502.125 | | Etotal =-11638.143 grad(E)=34.074 E(BOND)=2628.783 E(ANGL)=2355.342 | | E(DIHE)=1842.918 E(IMPR)=210.266 E(VDW )=298.456 E(ELEC)=-19057.792 | | E(HARM)=0.000 E(CDIH)=19.451 E(NCS )=0.000 E(NOE )=64.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2599.308 E(kin)=8908.266 temperature=501.773 | | Etotal =-11507.574 grad(E)=34.332 E(BOND)=2689.364 E(ANGL)=2360.936 | | E(DIHE)=1840.524 E(IMPR)=203.025 E(VDW )=314.635 E(ELEC)=-19003.807 | | E(HARM)=0.000 E(CDIH)=21.407 E(NCS )=0.000 E(NOE )=66.343 | | 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)=67.075 E(kin)=31.429 temperature=1.770 | | Etotal =71.097 grad(E)=0.139 E(BOND)=37.595 E(ANGL)=33.976 | | E(DIHE)=13.301 E(IMPR)=10.918 E(VDW )=40.137 E(ELEC)=69.009 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=3.923 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2322.382 E(kin)=8886.450 temperature=500.545 | | Etotal =-11208.832 grad(E)=34.250 E(BOND)=2692.903 E(ANGL)=2378.141 | | E(DIHE)=1936.916 E(IMPR)=198.631 E(VDW )=519.056 E(ELEC)=-19027.395 | | E(HARM)=0.000 E(CDIH)=19.914 E(NCS )=0.000 E(NOE )=73.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=547.187 E(kin)=58.479 temperature=3.294 | | Etotal =535.346 grad(E)=0.533 E(BOND)=75.787 E(ANGL)=56.622 | | E(DIHE)=119.253 E(IMPR)=13.983 E(VDW )=152.387 E(ELEC)=338.992 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=11.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2652.679 E(kin)=8896.281 temperature=501.098 | | Etotal =-11548.960 grad(E)=34.457 E(BOND)=2682.489 E(ANGL)=2405.822 | | E(DIHE)=1806.777 E(IMPR)=183.381 E(VDW )=517.393 E(ELEC)=-19227.204 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=66.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.771 E(kin)=8868.769 temperature=499.549 | | Etotal =-11578.540 grad(E)=34.236 E(BOND)=2685.631 E(ANGL)=2341.654 | | E(DIHE)=1847.424 E(IMPR)=201.267 E(VDW )=404.045 E(ELEC)=-19153.663 | | E(HARM)=0.000 E(CDIH)=20.750 E(NCS )=0.000 E(NOE )=74.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.469 E(kin)=56.383 temperature=3.176 | | Etotal =67.710 grad(E)=0.380 E(BOND)=51.419 E(ANGL)=40.705 | | E(DIHE)=13.108 E(IMPR)=12.006 E(VDW )=88.378 E(ELEC)=58.684 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=9.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2334.121 E(kin)=8885.915 temperature=500.514 | | Etotal =-11220.036 grad(E)=34.249 E(BOND)=2692.682 E(ANGL)=2377.035 | | E(DIHE)=1934.204 E(IMPR)=198.711 E(VDW )=515.571 E(ELEC)=-19031.221 | | E(HARM)=0.000 E(CDIH)=19.939 E(NCS )=0.000 E(NOE )=73.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=542.940 E(kin)=58.495 temperature=3.295 | | Etotal =531.098 grad(E)=0.529 E(BOND)=75.175 E(ANGL)=56.553 | | E(DIHE)=118.452 E(IMPR)=13.934 E(VDW )=152.130 E(ELEC)=334.673 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=11.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2484.882 E(kin)=8786.781 temperature=494.931 | | Etotal =-11271.663 grad(E)=35.085 E(BOND)=2715.876 E(ANGL)=2460.204 | | E(DIHE)=1871.135 E(IMPR)=202.158 E(VDW )=395.957 E(ELEC)=-19006.003 | | E(HARM)=0.000 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=76.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.376 E(kin)=8855.086 temperature=498.778 | | Etotal =-11502.463 grad(E)=34.304 E(BOND)=2691.124 E(ANGL)=2365.839 | | E(DIHE)=1855.455 E(IMPR)=201.732 E(VDW )=414.458 E(ELEC)=-19121.065 | | E(HARM)=0.000 E(CDIH)=19.590 E(NCS )=0.000 E(NOE )=70.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.505 E(kin)=59.421 temperature=3.347 | | Etotal =109.677 grad(E)=0.354 E(BOND)=37.668 E(ANGL)=50.434 | | E(DIHE)=18.270 E(IMPR)=7.726 E(VDW )=42.618 E(ELEC)=67.956 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2343.334 E(kin)=8885.008 temperature=500.463 | | Etotal =-11228.342 grad(E)=34.251 E(BOND)=2692.636 E(ANGL)=2376.706 | | E(DIHE)=1931.888 E(IMPR)=198.800 E(VDW )=512.597 E(ELEC)=-19033.863 | | E(HARM)=0.000 E(CDIH)=19.929 E(NCS )=0.000 E(NOE )=72.966 | | 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 1700 steps ----------------------- | E(kin)+E(total)=537.660 E(kin)=58.754 temperature=3.309 | | Etotal =525.738 grad(E)=0.525 E(BOND)=74.343 E(ANGL)=56.414 | | E(DIHE)=117.495 E(IMPR)=13.801 E(VDW )=151.024 E(ELEC)=330.270 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=11.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2548.943 E(kin)=8875.791 temperature=499.944 | | Etotal =-11424.734 grad(E)=34.744 E(BOND)=2702.622 E(ANGL)=2417.630 | | E(DIHE)=1831.992 E(IMPR)=200.990 E(VDW )=310.855 E(ELEC)=-18972.596 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=66.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.637 E(kin)=8887.111 temperature=500.582 | | Etotal =-11389.749 grad(E)=34.446 E(BOND)=2712.630 E(ANGL)=2376.532 | | E(DIHE)=1861.300 E(IMPR)=208.375 E(VDW )=338.944 E(ELEC)=-18987.736 | | E(HARM)=0.000 E(CDIH)=21.629 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.554 E(kin)=60.507 temperature=3.408 | | Etotal =67.295 grad(E)=0.365 E(BOND)=37.188 E(ANGL)=55.719 | | E(DIHE)=10.435 E(IMPR)=4.469 E(VDW )=33.440 E(ELEC)=30.423 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2347.886 E(kin)=8885.068 temperature=500.467 | | Etotal =-11232.954 grad(E)=34.256 E(BOND)=2693.208 E(ANGL)=2376.701 | | E(DIHE)=1929.871 E(IMPR)=199.073 E(VDW )=507.635 E(ELEC)=-19032.545 | | E(HARM)=0.000 E(CDIH)=19.978 E(NCS )=0.000 E(NOE )=73.126 | | 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 1750 steps ----------------------- | E(kin)+E(total)=530.608 E(kin)=58.805 temperature=3.312 | | Etotal =518.995 grad(E)=0.522 E(BOND)=73.618 E(ANGL)=56.395 | | E(DIHE)=116.413 E(IMPR)=13.717 E(VDW )=151.741 E(ELEC)=325.649 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=11.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2577.149 E(kin)=8883.417 temperature=500.374 | | Etotal =-11460.566 grad(E)=34.069 E(BOND)=2705.940 E(ANGL)=2301.509 | | E(DIHE)=1839.713 E(IMPR)=209.717 E(VDW )=387.759 E(ELEC)=-18994.664 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=78.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2622.284 E(kin)=8878.101 temperature=500.074 | | Etotal =-11500.385 grad(E)=34.355 E(BOND)=2687.735 E(ANGL)=2339.903 | | E(DIHE)=1837.599 E(IMPR)=199.394 E(VDW )=287.247 E(ELEC)=-18937.148 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=66.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.882 E(kin)=53.539 temperature=3.016 | | Etotal =63.111 grad(E)=0.387 E(BOND)=43.732 E(ANGL)=47.439 | | E(DIHE)=4.496 E(IMPR)=4.676 E(VDW )=76.414 E(ELEC)=48.846 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2355.508 E(kin)=8884.874 temperature=500.456 | | Etotal =-11240.382 grad(E)=34.259 E(BOND)=2693.056 E(ANGL)=2375.679 | | E(DIHE)=1927.308 E(IMPR)=199.082 E(VDW )=501.513 E(ELEC)=-19029.895 | | E(HARM)=0.000 E(CDIH)=19.922 E(NCS )=0.000 E(NOE )=72.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=525.158 E(kin)=58.677 temperature=3.305 | | Etotal =513.727 grad(E)=0.519 E(BOND)=72.959 E(ANGL)=56.490 | | E(DIHE)=115.784 E(IMPR)=13.547 E(VDW )=154.466 E(ELEC)=321.580 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=11.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2501.467 E(kin)=8856.913 temperature=498.881 | | Etotal =-11358.380 grad(E)=34.317 E(BOND)=2760.840 E(ANGL)=2377.142 | | E(DIHE)=1837.424 E(IMPR)=208.168 E(VDW )=312.902 E(ELEC)=-18950.682 | | E(HARM)=0.000 E(CDIH)=23.746 E(NCS )=0.000 E(NOE )=72.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.926 E(kin)=8866.714 temperature=499.433 | | Etotal =-11427.639 grad(E)=34.467 E(BOND)=2707.450 E(ANGL)=2366.303 | | E(DIHE)=1844.287 E(IMPR)=197.385 E(VDW )=338.342 E(ELEC)=-18966.097 | | E(HARM)=0.000 E(CDIH)=18.969 E(NCS )=0.000 E(NOE )=65.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.267 E(kin)=58.652 temperature=3.304 | | Etotal =69.842 grad(E)=0.461 E(BOND)=49.260 E(ANGL)=51.292 | | E(DIHE)=5.866 E(IMPR)=10.177 E(VDW )=19.216 E(ELEC)=32.612 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=9.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2361.060 E(kin)=8884.384 temperature=500.428 | | Etotal =-11245.443 grad(E)=34.265 E(BOND)=2693.445 E(ANGL)=2375.426 | | E(DIHE)=1925.064 E(IMPR)=199.036 E(VDW )=497.103 E(ELEC)=-19028.171 | | E(HARM)=0.000 E(CDIH)=19.896 E(NCS )=0.000 E(NOE )=72.758 | | 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 1850 steps ----------------------- | E(kin)+E(total)=519.098 E(kin)=58.750 temperature=3.309 | | Etotal =507.776 grad(E)=0.518 E(BOND)=72.458 E(ANGL)=56.376 | | E(DIHE)=115.004 E(IMPR)=13.470 E(VDW )=154.677 E(ELEC)=317.418 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=11.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2458.488 E(kin)=8875.765 temperature=499.943 | | Etotal =-11334.253 grad(E)=34.043 E(BOND)=2676.391 E(ANGL)=2411.636 | | E(DIHE)=1844.126 E(IMPR)=183.124 E(VDW )=397.779 E(ELEC)=-18927.803 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=65.981 | | 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)=-2473.587 E(kin)=8871.490 temperature=499.702 | | Etotal =-11345.078 grad(E)=34.505 E(BOND)=2709.613 E(ANGL)=2370.733 | | E(DIHE)=1850.427 E(IMPR)=197.446 E(VDW )=363.071 E(ELEC)=-18929.059 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=72.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.242 E(kin)=52.632 temperature=2.965 | | Etotal =56.807 grad(E)=0.342 E(BOND)=40.997 E(ANGL)=45.494 | | E(DIHE)=8.583 E(IMPR)=7.396 E(VDW )=37.748 E(ELEC)=18.374 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2364.021 E(kin)=8884.044 temperature=500.409 | | Etotal =-11248.065 grad(E)=34.271 E(BOND)=2693.870 E(ANGL)=2375.302 | | E(DIHE)=1923.100 E(IMPR)=198.994 E(VDW )=493.576 E(ELEC)=-19025.563 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=72.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=512.551 E(kin)=58.633 temperature=3.303 | | Etotal =501.389 grad(E)=0.516 E(BOND)=71.853 E(ANGL)=56.122 | | E(DIHE)=114.116 E(IMPR)=13.348 E(VDW )=154.250 E(ELEC)=313.629 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=11.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2488.942 E(kin)=8930.238 temperature=503.011 | | Etotal =-11419.180 grad(E)=34.167 E(BOND)=2657.305 E(ANGL)=2393.203 | | E(DIHE)=1854.884 E(IMPR)=197.335 E(VDW )=200.207 E(ELEC)=-18797.032 | | E(HARM)=0.000 E(CDIH)=12.251 E(NCS )=0.000 E(NOE )=62.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2444.889 E(kin)=8883.284 temperature=500.366 | | Etotal =-11328.172 grad(E)=34.446 E(BOND)=2698.243 E(ANGL)=2406.347 | | E(DIHE)=1844.272 E(IMPR)=194.815 E(VDW )=253.319 E(ELEC)=-18808.140 | | E(HARM)=0.000 E(CDIH)=16.491 E(NCS )=0.000 E(NOE )=66.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.482 E(kin)=52.105 temperature=2.935 | | Etotal =61.107 grad(E)=0.259 E(BOND)=33.577 E(ANGL)=42.155 | | E(DIHE)=7.275 E(IMPR)=5.402 E(VDW )=46.476 E(ELEC)=30.569 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2366.095 E(kin)=8884.025 temperature=500.408 | | Etotal =-11250.119 grad(E)=34.276 E(BOND)=2693.982 E(ANGL)=2376.098 | | E(DIHE)=1921.079 E(IMPR)=198.887 E(VDW )=487.416 E(ELEC)=-19019.988 | | E(HARM)=0.000 E(CDIH)=19.815 E(NCS )=0.000 E(NOE )=72.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=506.127 E(kin)=58.475 temperature=3.294 | | Etotal =495.178 grad(E)=0.512 E(BOND)=71.133 E(ANGL)=56.023 | | E(DIHE)=113.337 E(IMPR)=13.221 E(VDW )=157.101 E(ELEC)=311.522 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=11.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2584.652 E(kin)=8942.541 temperature=503.704 | | Etotal =-11527.193 grad(E)=34.001 E(BOND)=2601.153 E(ANGL)=2383.088 | | E(DIHE)=1852.641 E(IMPR)=196.364 E(VDW )=328.332 E(ELEC)=-18979.655 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=69.348 | | 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)=-2529.963 E(kin)=8888.804 temperature=500.677 | | Etotal =-11418.767 grad(E)=34.362 E(BOND)=2690.243 E(ANGL)=2369.481 | | E(DIHE)=1853.237 E(IMPR)=196.451 E(VDW )=237.993 E(ELEC)=-18855.580 | | E(HARM)=0.000 E(CDIH)=18.789 E(NCS )=0.000 E(NOE )=70.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.658 E(kin)=52.834 temperature=2.976 | | Etotal =61.560 grad(E)=0.296 E(BOND)=39.329 E(ANGL)=45.381 | | E(DIHE)=5.135 E(IMPR)=8.817 E(VDW )=49.047 E(ELEC)=98.125 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=10.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2370.191 E(kin)=8884.144 temperature=500.415 | | Etotal =-11254.336 grad(E)=34.278 E(BOND)=2693.889 E(ANGL)=2375.933 | | E(DIHE)=1919.383 E(IMPR)=198.826 E(VDW )=481.180 E(ELEC)=-19015.878 | | E(HARM)=0.000 E(CDIH)=19.790 E(NCS )=0.000 E(NOE )=72.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=500.440 E(kin)=58.346 temperature=3.286 | | Etotal =489.754 grad(E)=0.508 E(BOND)=70.515 E(ANGL)=55.791 | | E(DIHE)=112.414 E(IMPR)=13.134 E(VDW )=160.125 E(ELEC)=309.063 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=11.099 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5956 SELRPN: 0 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.03165 -0.02379 0.02459 ang. mom. [amu A/ps] : 14613.67917-198246.85180 62891.79600 kin. ener. [Kcal/mol] : 0.77317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 15044 exclusions, 5050 interactions(1-4) and 9994 GB exclusions NBONDS: found 698299 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)=-1382.374 E(kin)=8813.376 temperature=496.429 | | Etotal =-10195.750 grad(E)=33.567 E(BOND)=2556.526 E(ANGL)=2445.519 | | E(DIHE)=3087.734 E(IMPR)=274.909 E(VDW )=328.332 E(ELEC)=-18979.655 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=69.348 | | 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 698699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1408.818 E(kin)=8881.600 temperature=500.271 | | Etotal =-10290.418 grad(E)=34.222 E(BOND)=2706.353 E(ANGL)=2316.965 | | E(DIHE)=2918.124 E(IMPR)=237.556 E(VDW )=309.317 E(ELEC)=-18862.379 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=68.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1307.498 E(kin)=8883.565 temperature=500.382 | | Etotal =-10191.063 grad(E)=35.022 E(BOND)=2764.132 E(ANGL)=2395.319 | | E(DIHE)=2954.046 E(IMPR)=246.647 E(VDW )=339.009 E(ELEC)=-18978.121 | | E(HARM)=0.000 E(CDIH)=18.098 E(NCS )=0.000 E(NOE )=69.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.661 E(kin)=106.076 temperature=5.975 | | Etotal =124.757 grad(E)=0.765 E(BOND)=57.584 E(ANGL)=68.625 | | E(DIHE)=56.284 E(IMPR)=15.062 E(VDW )=27.145 E(ELEC)=64.266 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=8.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1447.849 E(kin)=8989.817 temperature=506.367 | | Etotal =-10437.666 grad(E)=34.267 E(BOND)=2736.547 E(ANGL)=2307.625 | | E(DIHE)=2917.148 E(IMPR)=224.426 E(VDW )=210.039 E(ELEC)=-18914.664 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=60.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1350.695 E(kin)=8885.200 temperature=500.474 | | Etotal =-10235.895 grad(E)=34.912 E(BOND)=2750.150 E(ANGL)=2400.571 | | E(DIHE)=2927.265 E(IMPR)=229.955 E(VDW )=267.635 E(ELEC)=-18901.812 | | E(HARM)=0.000 E(CDIH)=18.740 E(NCS )=0.000 E(NOE )=71.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.711 E(kin)=70.219 temperature=3.955 | | Etotal =85.833 grad(E)=0.549 E(BOND)=51.718 E(ANGL)=70.090 | | E(DIHE)=6.827 E(IMPR)=6.081 E(VDW )=36.945 E(ELEC)=42.621 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=9.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1329.097 E(kin)=8884.382 temperature=500.428 | | Etotal =-10213.479 grad(E)=34.967 E(BOND)=2757.141 E(ANGL)=2397.945 | | E(DIHE)=2940.655 E(IMPR)=238.301 E(VDW )=303.322 E(ELEC)=-18939.967 | | E(HARM)=0.000 E(CDIH)=18.419 E(NCS )=0.000 E(NOE )=70.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=50.698 E(kin)=89.956 temperature=5.067 | | Etotal =109.400 grad(E)=0.668 E(BOND)=55.174 E(ANGL)=69.411 | | E(DIHE)=42.268 E(IMPR)=14.198 E(VDW )=48.213 E(ELEC)=66.552 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=9.000 | | 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 702463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1472.753 E(kin)=8810.514 temperature=496.267 | | Etotal =-10283.267 grad(E)=35.038 E(BOND)=2798.279 E(ANGL)=2379.522 | | E(DIHE)=2905.745 E(IMPR)=234.512 E(VDW )=352.684 E(ELEC)=-19036.812 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=67.995 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1460.625 E(kin)=8877.721 temperature=500.053 | | Etotal =-10338.346 grad(E)=34.855 E(BOND)=2747.706 E(ANGL)=2390.129 | | E(DIHE)=2897.475 E(IMPR)=232.652 E(VDW )=329.638 E(ELEC)=-19026.406 | | E(HARM)=0.000 E(CDIH)=16.170 E(NCS )=0.000 E(NOE )=74.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.087 E(kin)=63.527 temperature=3.578 | | Etotal =68.527 grad(E)=0.458 E(BOND)=39.177 E(ANGL)=70.305 | | E(DIHE)=9.206 E(IMPR)=6.455 E(VDW )=80.653 E(ELEC)=75.420 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=11.378 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1372.939 E(kin)=8882.162 temperature=500.303 | | Etotal =-10255.101 grad(E)=34.930 E(BOND)=2753.996 E(ANGL)=2395.339 | | E(DIHE)=2926.262 E(IMPR)=236.418 E(VDW )=312.094 E(ELEC)=-18968.780 | | E(HARM)=0.000 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=71.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.634 E(kin)=82.157 temperature=4.628 | | Etotal =114.057 grad(E)=0.608 E(BOND)=50.605 E(ANGL)=69.808 | | E(DIHE)=40.418 E(IMPR)=12.465 E(VDW )=62.224 E(ELEC)=80.680 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=10.000 | | 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 705763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1567.063 E(kin)=8752.349 temperature=492.991 | | Etotal =-10319.412 grad(E)=35.435 E(BOND)=2838.351 E(ANGL)=2377.130 | | E(DIHE)=2929.544 E(IMPR)=210.038 E(VDW )=423.397 E(ELEC)=-19188.709 | | E(HARM)=0.000 E(CDIH)=22.837 E(NCS )=0.000 E(NOE )=67.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.652 E(kin)=8888.711 temperature=500.672 | | Etotal =-10410.363 grad(E)=34.816 E(BOND)=2747.560 E(ANGL)=2372.709 | | E(DIHE)=2902.946 E(IMPR)=225.145 E(VDW )=361.606 E(ELEC)=-19104.410 | | E(HARM)=0.000 E(CDIH)=15.676 E(NCS )=0.000 E(NOE )=68.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.295 E(kin)=61.833 temperature=3.483 | | Etotal =75.111 grad(E)=0.369 E(BOND)=51.894 E(ANGL)=56.662 | | E(DIHE)=12.059 E(IMPR)=11.522 E(VDW )=31.035 E(ELEC)=66.602 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=7.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1410.118 E(kin)=8883.799 temperature=500.395 | | Etotal =-10293.917 grad(E)=34.901 E(BOND)=2752.387 E(ANGL)=2389.682 | | E(DIHE)=2920.433 E(IMPR)=233.600 E(VDW )=324.472 E(ELEC)=-19002.687 | | E(HARM)=0.000 E(CDIH)=17.171 E(NCS )=0.000 E(NOE )=71.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.103 E(kin)=77.629 temperature=4.373 | | Etotal =125.248 grad(E)=0.560 E(BOND)=51.007 E(ANGL)=67.480 | | E(DIHE)=36.926 E(IMPR)=13.174 E(VDW )=60.036 E(ELEC)=97.160 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=9.615 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.05382 0.04989 -0.01358 ang. mom. [amu A/ps] : 12532.66799-153759.49547 29507.07138 kin. ener. [Kcal/mol] : 1.98212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-1715.774 E(kin)=8505.233 temperature=479.072 | | Etotal =-10221.007 grad(E)=34.987 E(BOND)=2790.180 E(ANGL)=2439.692 | | E(DIHE)=2929.544 E(IMPR)=294.054 E(VDW )=423.397 E(ELEC)=-19188.709 | | E(HARM)=0.000 E(CDIH)=22.837 E(NCS )=0.000 E(NOE )=67.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2105.808 E(kin)=8398.548 temperature=473.063 | | Etotal =-10504.356 grad(E)=34.728 E(BOND)=2738.832 E(ANGL)=2364.293 | | E(DIHE)=2868.886 E(IMPR)=266.570 E(VDW )=296.479 E(ELEC)=-19129.191 | | E(HARM)=0.000 E(CDIH)=24.905 E(NCS )=0.000 E(NOE )=64.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.660 E(kin)=8478.690 temperature=477.577 | | Etotal =-10486.350 grad(E)=34.929 E(BOND)=2681.484 E(ANGL)=2399.234 | | E(DIHE)=2885.740 E(IMPR)=272.684 E(VDW )=310.295 E(ELEC)=-19120.134 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=68.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.369 E(kin)=60.717 temperature=3.420 | | Etotal =104.556 grad(E)=0.278 E(BOND)=41.512 E(ANGL)=45.396 | | E(DIHE)=16.198 E(IMPR)=8.292 E(VDW )=43.811 E(ELEC)=31.507 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=9.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2243.861 E(kin)=8481.348 temperature=477.726 | | Etotal =-10725.209 grad(E)=34.942 E(BOND)=2662.203 E(ANGL)=2373.059 | | E(DIHE)=2909.030 E(IMPR)=274.403 E(VDW )=349.691 E(ELEC)=-19359.588 | | E(HARM)=0.000 E(CDIH)=9.097 E(NCS )=0.000 E(NOE )=56.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.422 E(kin)=8453.199 temperature=476.141 | | Etotal =-10648.621 grad(E)=34.775 E(BOND)=2667.065 E(ANGL)=2358.955 | | E(DIHE)=2899.938 E(IMPR)=268.693 E(VDW )=332.583 E(ELEC)=-19264.111 | | E(HARM)=0.000 E(CDIH)=15.286 E(NCS )=0.000 E(NOE )=72.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.746 E(kin)=54.616 temperature=3.076 | | Etotal =70.897 grad(E)=0.401 E(BOND)=51.916 E(ANGL)=46.380 | | E(DIHE)=28.716 E(IMPR)=6.926 E(VDW )=26.081 E(ELEC)=74.718 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2101.541 E(kin)=8465.944 temperature=476.859 | | Etotal =-10567.485 grad(E)=34.852 E(BOND)=2674.275 E(ANGL)=2379.095 | | E(DIHE)=2892.839 E(IMPR)=270.688 E(VDW )=321.439 E(ELEC)=-19192.122 | | E(HARM)=0.000 E(CDIH)=15.502 E(NCS )=0.000 E(NOE )=70.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.197 E(kin)=59.137 temperature=3.331 | | Etotal =120.674 grad(E)=0.354 E(BOND)=47.553 E(ANGL)=50.115 | | E(DIHE)=24.370 E(IMPR)=7.896 E(VDW )=37.736 E(ELEC)=92.033 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=8.694 | | 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 705745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2384.851 E(kin)=8334.477 temperature=469.454 | | Etotal =-10719.329 grad(E)=34.864 E(BOND)=2711.069 E(ANGL)=2299.541 | | E(DIHE)=2899.400 E(IMPR)=270.184 E(VDW )=462.816 E(ELEC)=-19468.071 | | E(HARM)=0.000 E(CDIH)=32.422 E(NCS )=0.000 E(NOE )=73.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.314 E(kin)=8446.514 temperature=475.764 | | Etotal =-10820.828 grad(E)=34.622 E(BOND)=2664.481 E(ANGL)=2317.791 | | E(DIHE)=2900.050 E(IMPR)=258.976 E(VDW )=395.506 E(ELEC)=-19447.587 | | E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=73.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.020 E(kin)=51.275 temperature=2.888 | | Etotal =58.320 grad(E)=0.222 E(BOND)=41.835 E(ANGL)=33.086 | | E(DIHE)=13.602 E(IMPR)=10.338 E(VDW )=45.596 E(ELEC)=61.561 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=7.112 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2192.465 E(kin)=8459.468 temperature=476.494 | | Etotal =-10651.933 grad(E)=34.775 E(BOND)=2671.010 E(ANGL)=2358.660 | | E(DIHE)=2895.243 E(IMPR)=266.784 E(VDW )=346.128 E(ELEC)=-19277.277 | | E(HARM)=0.000 E(CDIH)=15.730 E(NCS )=0.000 E(NOE )=71.789 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.895 E(kin)=57.374 temperature=3.232 | | Etotal =158.444 grad(E)=0.334 E(BOND)=45.959 E(ANGL)=53.614 | | E(DIHE)=21.660 E(IMPR)=10.376 E(VDW )=53.492 E(ELEC)=146.331 | | E(HARM)=0.000 E(CDIH)=4.426 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 | ------------------------------------------------------------------------------- NBONDS: found 704491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2310.671 E(kin)=8351.031 temperature=470.386 | | Etotal =-10661.702 grad(E)=35.147 E(BOND)=2706.998 E(ANGL)=2354.353 | | E(DIHE)=2937.087 E(IMPR)=253.807 E(VDW )=554.950 E(ELEC)=-19547.578 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=62.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2343.358 E(kin)=8424.706 temperature=474.536 | | Etotal =-10768.064 grad(E)=34.634 E(BOND)=2667.717 E(ANGL)=2311.498 | | E(DIHE)=2921.378 E(IMPR)=263.851 E(VDW )=484.387 E(ELEC)=-19500.579 | | E(HARM)=0.000 E(CDIH)=17.263 E(NCS )=0.000 E(NOE )=66.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.750 E(kin)=51.942 temperature=2.926 | | Etotal =54.444 grad(E)=0.319 E(BOND)=48.476 E(ANGL)=35.119 | | E(DIHE)=9.046 E(IMPR)=8.538 E(VDW )=48.261 E(ELEC)=61.683 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=6.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2230.188 E(kin)=8450.777 temperature=476.005 | | Etotal =-10680.966 grad(E)=34.740 E(BOND)=2670.187 E(ANGL)=2346.869 | | E(DIHE)=2901.777 E(IMPR)=266.051 E(VDW )=380.693 E(ELEC)=-19333.103 | | E(HARM)=0.000 E(CDIH)=16.114 E(NCS )=0.000 E(NOE )=70.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.349 E(kin)=58.051 temperature=3.270 | | Etotal =148.655 grad(E)=0.336 E(BOND)=46.623 E(ANGL)=53.677 | | E(DIHE)=22.369 E(IMPR)=10.030 E(VDW )=79.452 E(ELEC)=162.358 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=8.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.04020 -0.00791 -0.02243 ang. mom. [amu A/ps] :-362117.98459 223793.01944 -50465.46198 kin. ener. [Kcal/mol] : 0.77657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-2565.487 E(kin)=7983.842 temperature=449.704 | | Etotal =-10549.330 grad(E)=34.740 E(BOND)=2657.537 E(ANGL)=2414.664 | | E(DIHE)=2937.087 E(IMPR)=355.329 E(VDW )=554.950 E(ELEC)=-19547.578 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=62.555 | | 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 704301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3235.159 E(kin)=8039.897 temperature=452.861 | | Etotal =-11275.056 grad(E)=33.500 E(BOND)=2547.250 E(ANGL)=2196.769 | | E(DIHE)=2899.449 E(IMPR)=288.248 E(VDW )=390.456 E(ELEC)=-19673.084 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=64.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2977.286 E(kin)=8072.389 temperature=454.691 | | Etotal =-11049.675 grad(E)=33.716 E(BOND)=2584.204 E(ANGL)=2242.368 | | E(DIHE)=2900.022 E(IMPR)=296.670 E(VDW )=395.559 E(ELEC)=-19550.149 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=66.758 | | 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)=206.015 E(kin)=61.209 temperature=3.448 | | Etotal =182.680 grad(E)=0.466 E(BOND)=40.182 E(ANGL)=50.084 | | E(DIHE)=13.490 E(IMPR)=17.786 E(VDW )=73.975 E(ELEC)=52.324 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=6.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3189.269 E(kin)=8053.340 temperature=453.618 | | Etotal =-11242.608 grad(E)=33.602 E(BOND)=2546.317 E(ANGL)=2212.448 | | E(DIHE)=2876.405 E(IMPR)=290.203 E(VDW )=483.484 E(ELEC)=-19740.534 | | E(HARM)=0.000 E(CDIH)=20.978 E(NCS )=0.000 E(NOE )=68.091 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3249.587 E(kin)=7983.541 temperature=449.687 | | Etotal =-11233.129 grad(E)=33.434 E(BOND)=2544.377 E(ANGL)=2201.306 | | E(DIHE)=2899.183 E(IMPR)=283.199 E(VDW )=410.180 E(ELEC)=-19649.046 | | E(HARM)=0.000 E(CDIH)=16.126 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.496 E(kin)=45.953 temperature=2.588 | | Etotal =63.773 grad(E)=0.233 E(BOND)=24.383 E(ANGL)=42.589 | | E(DIHE)=12.486 E(IMPR)=14.519 E(VDW )=38.424 E(ELEC)=46.890 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=7.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3113.437 E(kin)=8027.965 temperature=452.189 | | Etotal =-11141.402 grad(E)=33.575 E(BOND)=2564.290 E(ANGL)=2221.837 | | E(DIHE)=2899.603 E(IMPR)=289.935 E(VDW )=402.870 E(ELEC)=-19599.597 | | E(HARM)=0.000 E(CDIH)=15.510 E(NCS )=0.000 E(NOE )=64.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.973 E(kin)=70.018 temperature=3.944 | | Etotal =164.722 grad(E)=0.394 E(BOND)=38.744 E(ANGL)=50.819 | | E(DIHE)=13.005 E(IMPR)=17.576 E(VDW )=59.396 E(ELEC)=70.096 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3311.941 E(kin)=8083.945 temperature=455.342 | | Etotal =-11395.885 grad(E)=33.254 E(BOND)=2504.692 E(ANGL)=2221.545 | | E(DIHE)=2876.939 E(IMPR)=319.188 E(VDW )=497.183 E(ELEC)=-19902.576 | | E(HARM)=0.000 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=69.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3278.873 E(kin)=8003.958 temperature=450.837 | | Etotal =-11282.832 grad(E)=33.424 E(BOND)=2538.987 E(ANGL)=2199.796 | | E(DIHE)=2874.906 E(IMPR)=296.354 E(VDW )=488.855 E(ELEC)=-19770.868 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=73.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.537 E(kin)=38.707 temperature=2.180 | | Etotal =41.036 grad(E)=0.215 E(BOND)=32.596 E(ANGL)=29.751 | | E(DIHE)=6.859 E(IMPR)=8.545 E(VDW )=15.802 E(ELEC)=48.045 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=6.405 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3168.582 E(kin)=8019.963 temperature=451.738 | | Etotal =-11188.545 grad(E)=33.525 E(BOND)=2555.856 E(ANGL)=2214.490 | | E(DIHE)=2891.370 E(IMPR)=292.074 E(VDW )=431.532 E(ELEC)=-19656.688 | | E(HARM)=0.000 E(CDIH)=15.582 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 150 steps ----------------------- | E(kin)+E(total)=183.063 E(kin)=62.417 temperature=3.516 | | Etotal =151.971 grad(E)=0.352 E(BOND)=38.694 E(ANGL)=46.095 | | E(DIHE)=16.247 E(IMPR)=15.474 E(VDW )=63.860 E(ELEC)=102.780 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=8.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3279.833 E(kin)=7993.593 temperature=450.253 | | Etotal =-11273.426 grad(E)=33.567 E(BOND)=2546.141 E(ANGL)=2251.569 | | E(DIHE)=2905.621 E(IMPR)=267.367 E(VDW )=457.761 E(ELEC)=-19792.236 | | E(HARM)=0.000 E(CDIH)=15.337 E(NCS )=0.000 E(NOE )=75.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3322.160 E(kin)=7983.970 temperature=449.711 | | Etotal =-11306.130 grad(E)=33.410 E(BOND)=2540.465 E(ANGL)=2229.792 | | E(DIHE)=2881.370 E(IMPR)=292.812 E(VDW )=495.243 E(ELEC)=-19827.620 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=69.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.519 E(kin)=35.640 temperature=2.007 | | Etotal =51.468 grad(E)=0.093 E(BOND)=30.582 E(ANGL)=17.046 | | E(DIHE)=10.241 E(IMPR)=15.581 E(VDW )=36.180 E(ELEC)=81.760 | | E(HARM)=0.000 E(CDIH)=3.989 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 200 steps ----------------------------- | E(kin)+E(total)=-3206.977 E(kin)=8010.965 temperature=451.231 | | Etotal =-11217.941 grad(E)=33.496 E(BOND)=2552.008 E(ANGL)=2218.315 | | E(DIHE)=2888.870 E(IMPR)=292.259 E(VDW )=447.460 E(ELEC)=-19699.421 | | E(HARM)=0.000 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=67.687 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.052 E(kin)=59.012 temperature=3.324 | | Etotal =143.444 grad(E)=0.313 E(BOND)=37.432 E(ANGL)=41.353 | | E(DIHE)=15.587 E(IMPR)=15.504 E(VDW )=64.397 E(ELEC)=122.769 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=7.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.03180 0.02793 0.04584 ang. mom. [amu A/ps] :-120669.82973-108015.49224-294419.88637 kin. ener. [Kcal/mol] : 1.38524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-3610.948 E(kin)=7538.915 temperature=424.642 | | Etotal =-11149.863 grad(E)=33.276 E(BOND)=2503.040 E(ANGL)=2311.285 | | E(DIHE)=2905.621 E(IMPR)=374.314 E(VDW )=457.761 E(ELEC)=-19792.236 | | E(HARM)=0.000 E(CDIH)=15.337 E(NCS )=0.000 E(NOE )=75.015 | | 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 709746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4064.944 E(kin)=7553.097 temperature=425.441 | | Etotal =-11618.041 grad(E)=32.566 E(BOND)=2436.403 E(ANGL)=2058.077 | | E(DIHE)=2922.141 E(IMPR)=289.656 E(VDW )=454.347 E(ELEC)=-19869.213 | | E(HARM)=0.000 E(CDIH)=19.196 E(NCS )=0.000 E(NOE )=71.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3904.264 E(kin)=7601.634 temperature=428.175 | | Etotal =-11505.898 grad(E)=32.593 E(BOND)=2495.629 E(ANGL)=2088.639 | | E(DIHE)=2908.806 E(IMPR)=326.751 E(VDW )=395.588 E(ELEC)=-19807.802 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=71.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.542 E(kin)=52.318 temperature=2.947 | | Etotal =103.068 grad(E)=0.317 E(BOND)=39.153 E(ANGL)=52.860 | | E(DIHE)=9.822 E(IMPR)=14.778 E(VDW )=27.049 E(ELEC)=46.560 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=6.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4295.656 E(kin)=7504.724 temperature=422.716 | | Etotal =-11800.380 grad(E)=32.308 E(BOND)=2498.392 E(ANGL)=2015.156 | | E(DIHE)=2884.503 E(IMPR)=338.049 E(VDW )=477.555 E(ELEC)=-20097.345 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=71.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4174.802 E(kin)=7571.362 temperature=426.470 | | Etotal =-11746.163 grad(E)=32.279 E(BOND)=2460.502 E(ANGL)=2037.023 | | E(DIHE)=2888.918 E(IMPR)=311.917 E(VDW )=440.945 E(ELEC)=-19967.877 | | E(HARM)=0.000 E(CDIH)=14.599 E(NCS )=0.000 E(NOE )=67.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.853 E(kin)=43.367 temperature=2.443 | | Etotal =104.969 grad(E)=0.275 E(BOND)=29.677 E(ANGL)=37.957 | | E(DIHE)=13.290 E(IMPR)=15.735 E(VDW )=24.465 E(ELEC)=92.374 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4039.533 E(kin)=7586.498 temperature=427.323 | | Etotal =-11626.031 grad(E)=32.436 E(BOND)=2478.066 E(ANGL)=2062.831 | | E(DIHE)=2898.862 E(IMPR)=319.334 E(VDW )=418.266 E(ELEC)=-19887.839 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=69.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.419 E(kin)=50.379 temperature=2.838 | | Etotal =158.911 grad(E)=0.336 E(BOND)=38.927 E(ANGL)=52.759 | | E(DIHE)=15.344 E(IMPR)=16.970 E(VDW )=34.342 E(ELEC)=108.427 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4301.080 E(kin)=7551.469 temperature=425.349 | | Etotal =-11852.549 grad(E)=32.202 E(BOND)=2441.555 E(ANGL)=1998.505 | | E(DIHE)=2881.860 E(IMPR)=334.226 E(VDW )=528.824 E(ELEC)=-20112.752 | | E(HARM)=0.000 E(CDIH)=14.279 E(NCS )=0.000 E(NOE )=60.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4285.666 E(kin)=7547.394 temperature=425.120 | | Etotal =-11833.060 grad(E)=32.170 E(BOND)=2455.942 E(ANGL)=2013.188 | | E(DIHE)=2892.229 E(IMPR)=321.654 E(VDW )=511.355 E(ELEC)=-20110.890 | | E(HARM)=0.000 E(CDIH)=13.459 E(NCS )=0.000 E(NOE )=70.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.092 E(kin)=37.460 temperature=2.110 | | Etotal =41.549 grad(E)=0.145 E(BOND)=26.395 E(ANGL)=26.177 | | E(DIHE)=12.382 E(IMPR)=7.535 E(VDW )=26.002 E(ELEC)=15.070 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=5.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4121.577 E(kin)=7573.463 temperature=426.588 | | Etotal =-11695.040 grad(E)=32.348 E(BOND)=2470.691 E(ANGL)=2046.283 | | E(DIHE)=2896.651 E(IMPR)=320.107 E(VDW )=449.296 E(ELEC)=-19962.190 | | E(HARM)=0.000 E(CDIH)=14.411 E(NCS )=0.000 E(NOE )=69.710 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.811 E(kin)=49.996 temperature=2.816 | | Etotal =164.119 grad(E)=0.313 E(BOND)=36.759 E(ANGL)=51.301 | | E(DIHE)=14.759 E(IMPR)=14.564 E(VDW )=54.197 E(ELEC)=137.729 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=7.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4400.674 E(kin)=7545.509 temperature=425.014 | | Etotal =-11946.183 grad(E)=32.320 E(BOND)=2484.556 E(ANGL)=1981.553 | | E(DIHE)=2912.874 E(IMPR)=317.993 E(VDW )=478.925 E(ELEC)=-20202.913 | | E(HARM)=0.000 E(CDIH)=17.385 E(NCS )=0.000 E(NOE )=63.442 | | 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)=-4325.084 E(kin)=7558.375 temperature=425.738 | | Etotal =-11883.459 grad(E)=32.113 E(BOND)=2453.662 E(ANGL)=2013.255 | | E(DIHE)=2901.549 E(IMPR)=308.874 E(VDW )=480.844 E(ELEC)=-20116.892 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=61.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.051 E(kin)=35.693 temperature=2.010 | | Etotal =51.643 grad(E)=0.162 E(BOND)=24.373 E(ANGL)=22.806 | | E(DIHE)=12.342 E(IMPR)=10.527 E(VDW )=19.639 E(ELEC)=64.699 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4172.454 E(kin)=7569.691 temperature=426.376 | | Etotal =-11742.145 grad(E)=32.289 E(BOND)=2466.434 E(ANGL)=2038.026 | | E(DIHE)=2897.875 E(IMPR)=317.299 E(VDW )=457.183 E(ELEC)=-20000.865 | | E(HARM)=0.000 E(CDIH)=14.226 E(NCS )=0.000 E(NOE )=67.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.244 E(kin)=47.285 temperature=2.663 | | Etotal =165.906 grad(E)=0.301 E(BOND)=34.875 E(ANGL)=48.046 | | E(DIHE)=14.351 E(IMPR)=14.507 E(VDW )=49.860 E(ELEC)=140.573 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=7.532 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.01555 -0.02651 -0.01734 ang. mom. [amu A/ps] : 206565.93784-352803.29462-127262.13090 kin. ener. [Kcal/mol] : 0.44315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-4698.415 E(kin)=7110.660 temperature=400.520 | | Etotal =-11809.075 grad(E)=32.091 E(BOND)=2441.781 E(ANGL)=2034.239 | | E(DIHE)=2912.874 E(IMPR)=445.191 E(VDW )=478.925 E(ELEC)=-20202.913 | | E(HARM)=0.000 E(CDIH)=17.385 E(NCS )=0.000 E(NOE )=63.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5182.680 E(kin)=7192.244 temperature=405.115 | | Etotal =-12374.925 grad(E)=31.235 E(BOND)=2379.869 E(ANGL)=1878.509 | | E(DIHE)=2877.802 E(IMPR)=345.160 E(VDW )=580.113 E(ELEC)=-20511.242 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=60.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4932.834 E(kin)=7162.482 temperature=403.439 | | Etotal =-12095.317 grad(E)=31.723 E(BOND)=2418.028 E(ANGL)=1958.859 | | E(DIHE)=2892.946 E(IMPR)=351.705 E(VDW )=516.947 E(ELEC)=-20313.253 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=65.625 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.801 E(kin)=31.542 temperature=1.777 | | Etotal =163.048 grad(E)=0.273 E(BOND)=35.709 E(ANGL)=46.264 | | E(DIHE)=21.910 E(IMPR)=24.806 E(VDW )=29.796 E(ELEC)=97.578 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5278.130 E(kin)=7116.476 temperature=400.848 | | Etotal =-12394.606 grad(E)=31.297 E(BOND)=2431.907 E(ANGL)=1914.403 | | E(DIHE)=2883.309 E(IMPR)=295.544 E(VDW )=661.624 E(ELEC)=-20660.213 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=66.588 | | 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)=-5223.003 E(kin)=7111.434 temperature=400.564 | | Etotal =-12334.437 grad(E)=31.408 E(BOND)=2392.865 E(ANGL)=1937.597 | | E(DIHE)=2885.281 E(IMPR)=318.400 E(VDW )=648.589 E(ELEC)=-20595.435 | | E(HARM)=0.000 E(CDIH)=12.813 E(NCS )=0.000 E(NOE )=65.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.086 E(kin)=35.140 temperature=1.979 | | Etotal =49.235 grad(E)=0.198 E(BOND)=25.960 E(ANGL)=24.094 | | E(DIHE)=5.393 E(IMPR)=12.807 E(VDW )=26.880 E(ELEC)=45.172 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=13.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5077.919 E(kin)=7136.958 temperature=402.001 | | Etotal =-12214.877 grad(E)=31.566 E(BOND)=2405.447 E(ANGL)=1948.228 | | E(DIHE)=2889.114 E(IMPR)=335.053 E(VDW )=582.768 E(ELEC)=-20454.344 | | E(HARM)=0.000 E(CDIH)=13.320 E(NCS )=0.000 E(NOE )=65.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.004 E(kin)=42.028 temperature=2.367 | | Etotal =169.703 grad(E)=0.286 E(BOND)=33.657 E(ANGL)=38.386 | | E(DIHE)=16.409 E(IMPR)=25.826 E(VDW )=71.677 E(ELEC)=160.274 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=11.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5392.032 E(kin)=7119.937 temperature=401.043 | | Etotal =-12511.968 grad(E)=30.981 E(BOND)=2395.626 E(ANGL)=1832.594 | | E(DIHE)=2884.669 E(IMPR)=308.621 E(VDW )=497.386 E(ELEC)=-20503.396 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=59.307 | | 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)=-5341.434 E(kin)=7114.451 temperature=400.734 | | Etotal =-12455.885 grad(E)=31.295 E(BOND)=2368.170 E(ANGL)=1910.288 | | E(DIHE)=2882.651 E(IMPR)=300.726 E(VDW )=588.954 E(ELEC)=-20585.299 | | E(HARM)=0.000 E(CDIH)=13.621 E(NCS )=0.000 E(NOE )=65.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.800 E(kin)=45.154 temperature=2.543 | | Etotal =47.986 grad(E)=0.155 E(BOND)=27.660 E(ANGL)=30.974 | | E(DIHE)=7.387 E(IMPR)=10.045 E(VDW )=55.182 E(ELEC)=48.382 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=10.482 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5165.757 E(kin)=7129.456 temperature=401.579 | | Etotal =-12295.213 grad(E)=31.476 E(BOND)=2393.021 E(ANGL)=1935.581 | | E(DIHE)=2886.960 E(IMPR)=323.610 E(VDW )=584.830 E(ELEC)=-20497.995 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=65.360 | | 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 150 steps ----------------------- | E(kin)+E(total)=195.753 E(kin)=44.382 temperature=2.500 | | Etotal =181.314 grad(E)=0.280 E(BOND)=36.318 E(ANGL)=40.274 | | E(DIHE)=14.386 E(IMPR)=27.206 E(VDW )=66.697 E(ELEC)=147.365 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=11.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5362.419 E(kin)=7126.780 temperature=401.428 | | Etotal =-12489.199 grad(E)=31.160 E(BOND)=2380.646 E(ANGL)=1903.916 | | E(DIHE)=2916.182 E(IMPR)=301.168 E(VDW )=522.330 E(ELEC)=-20601.540 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=74.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5373.052 E(kin)=7098.601 temperature=399.841 | | Etotal =-12471.653 grad(E)=31.274 E(BOND)=2375.285 E(ANGL)=1918.102 | | E(DIHE)=2889.679 E(IMPR)=299.891 E(VDW )=489.614 E(ELEC)=-20521.846 | | E(HARM)=0.000 E(CDIH)=12.247 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 50 steps ----------------------- | E(kin)+E(total)=34.429 E(kin)=42.050 temperature=2.369 | | Etotal =50.132 grad(E)=0.151 E(BOND)=35.524 E(ANGL)=27.313 | | E(DIHE)=13.252 E(IMPR)=20.393 E(VDW )=19.731 E(ELEC)=58.832 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=5.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5217.581 E(kin)=7121.742 temperature=401.144 | | Etotal =-12339.323 grad(E)=31.425 E(BOND)=2388.587 E(ANGL)=1931.211 | | E(DIHE)=2887.639 E(IMPR)=317.680 E(VDW )=561.026 E(ELEC)=-20503.958 | | E(HARM)=0.000 E(CDIH)=13.127 E(NCS )=0.000 E(NOE )=65.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.595 E(kin)=45.803 temperature=2.580 | | Etotal =176.413 grad(E)=0.269 E(BOND)=36.929 E(ANGL)=38.213 | | E(DIHE)=14.160 E(IMPR)=27.651 E(VDW )=71.649 E(ELEC)=131.374 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=10.159 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.02498 0.00675 -0.00665 ang. mom. [amu A/ps] : -22855.53471 192264.72447 97361.63137 kin. ener. [Kcal/mol] : 0.25400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-5624.391 E(kin)=6734.954 temperature=379.358 | | Etotal =-12359.345 grad(E)=30.976 E(BOND)=2338.431 E(ANGL)=1955.518 | | E(DIHE)=2916.182 E(IMPR)=421.636 E(VDW )=522.330 E(ELEC)=-20601.540 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=74.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6282.649 E(kin)=6691.114 temperature=376.888 | | Etotal =-12973.762 grad(E)=30.024 E(BOND)=2263.865 E(ANGL)=1782.417 | | E(DIHE)=2876.149 E(IMPR)=330.124 E(VDW )=570.182 E(ELEC)=-20882.099 | | E(HARM)=0.000 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=72.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6045.905 E(kin)=6737.310 temperature=379.491 | | Etotal =-12783.215 grad(E)=30.363 E(BOND)=2276.984 E(ANGL)=1848.037 | | E(DIHE)=2895.486 E(IMPR)=348.306 E(VDW )=514.772 E(ELEC)=-20742.718 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=63.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.011 E(kin)=55.113 temperature=3.104 | | Etotal =144.135 grad(E)=0.262 E(BOND)=32.947 E(ANGL)=48.047 | | E(DIHE)=15.768 E(IMPR)=22.669 E(VDW )=20.048 E(ELEC)=69.724 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=5.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6307.714 E(kin)=6682.478 temperature=376.402 | | Etotal =-12990.192 grad(E)=30.183 E(BOND)=2274.531 E(ANGL)=1752.665 | | E(DIHE)=2890.320 E(IMPR)=337.300 E(VDW )=745.140 E(ELEC)=-21075.063 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=68.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6297.626 E(kin)=6660.445 temperature=375.161 | | Etotal =-12958.072 grad(E)=30.107 E(BOND)=2247.449 E(ANGL)=1795.572 | | E(DIHE)=2873.510 E(IMPR)=326.184 E(VDW )=662.055 E(ELEC)=-20943.492 | | E(HARM)=0.000 E(CDIH)=14.464 E(NCS )=0.000 E(NOE )=66.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.244 E(kin)=26.933 temperature=1.517 | | Etotal =28.404 grad(E)=0.170 E(BOND)=40.052 E(ANGL)=24.695 | | E(DIHE)=8.986 E(IMPR)=10.348 E(VDW )=49.445 E(ELEC)=65.177 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=7.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6171.766 E(kin)=6698.878 temperature=377.326 | | Etotal =-12870.643 grad(E)=30.235 E(BOND)=2262.216 E(ANGL)=1821.805 | | E(DIHE)=2884.498 E(IMPR)=337.245 E(VDW )=588.413 E(ELEC)=-20843.105 | | E(HARM)=0.000 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=64.634 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.665 E(kin)=57.952 temperature=3.264 | | Etotal =135.774 grad(E)=0.255 E(BOND)=39.534 E(ANGL)=46.339 | | E(DIHE)=16.894 E(IMPR)=20.805 E(VDW )=82.743 E(ELEC)=120.964 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6441.535 E(kin)=6673.416 temperature=375.892 | | Etotal =-13114.952 grad(E)=30.025 E(BOND)=2216.584 E(ANGL)=1765.810 | | E(DIHE)=2896.745 E(IMPR)=311.286 E(VDW )=664.741 E(ELEC)=-21046.426 | | E(HARM)=0.000 E(CDIH)=10.517 E(NCS )=0.000 E(NOE )=65.792 | | 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)=-6378.486 E(kin)=6674.153 temperature=375.933 | | Etotal =-13052.639 grad(E)=30.042 E(BOND)=2241.252 E(ANGL)=1804.617 | | E(DIHE)=2884.365 E(IMPR)=320.805 E(VDW )=674.249 E(ELEC)=-21054.191 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=63.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.053 E(kin)=37.717 temperature=2.124 | | Etotal =58.061 grad(E)=0.176 E(BOND)=36.273 E(ANGL)=31.714 | | E(DIHE)=6.538 E(IMPR)=10.932 E(VDW )=43.072 E(ELEC)=31.120 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6240.672 E(kin)=6690.636 temperature=376.862 | | Etotal =-12931.308 grad(E)=30.171 E(BOND)=2255.228 E(ANGL)=1816.075 | | E(DIHE)=2884.454 E(IMPR)=331.765 E(VDW )=617.025 E(ELEC)=-20913.467 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=64.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.869 E(kin)=53.376 temperature=3.007 | | Etotal =144.132 grad(E)=0.249 E(BOND)=39.726 E(ANGL)=42.807 | | E(DIHE)=14.302 E(IMPR)=19.709 E(VDW )=82.583 E(ELEC)=141.348 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6435.253 E(kin)=6604.152 temperature=371.990 | | Etotal =-13039.405 grad(E)=30.355 E(BOND)=2215.055 E(ANGL)=1849.287 | | E(DIHE)=2875.809 E(IMPR)=322.648 E(VDW )=704.923 E(ELEC)=-21082.531 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=60.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6468.473 E(kin)=6655.180 temperature=374.864 | | Etotal =-13123.653 grad(E)=29.987 E(BOND)=2229.858 E(ANGL)=1783.902 | | E(DIHE)=2888.780 E(IMPR)=323.741 E(VDW )=695.501 E(ELEC)=-21126.853 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=67.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.834 E(kin)=43.397 temperature=2.444 | | Etotal =50.466 grad(E)=0.155 E(BOND)=29.009 E(ANGL)=29.107 | | E(DIHE)=11.336 E(IMPR)=7.390 E(VDW )=39.579 E(ELEC)=62.091 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=5.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6297.623 E(kin)=6681.772 temperature=376.362 | | Etotal =-12979.395 grad(E)=30.125 E(BOND)=2248.886 E(ANGL)=1808.032 | | E(DIHE)=2885.535 E(IMPR)=329.759 E(VDW )=636.644 E(ELEC)=-20966.814 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=65.091 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.291 E(kin)=53.323 temperature=3.003 | | Etotal =152.164 grad(E)=0.243 E(BOND)=38.919 E(ANGL)=42.193 | | E(DIHE)=13.749 E(IMPR)=17.807 E(VDW )=81.617 E(ELEC)=156.480 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.00182 0.04320 0.04918 ang. mom. [amu A/ps] : 91872.24189 75347.98513-304301.28229 kin. ener. [Kcal/mol] : 1.52606 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-6725.143 E(kin)=6168.917 temperature=347.475 | | Etotal =-12894.060 grad(E)=30.314 E(BOND)=2178.491 E(ANGL)=1902.136 | | E(DIHE)=2875.809 E(IMPR)=451.707 E(VDW )=704.923 E(ELEC)=-21082.531 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=60.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7266.410 E(kin)=6276.760 temperature=353.549 | | Etotal =-13543.170 grad(E)=29.232 E(BOND)=2115.476 E(ANGL)=1716.245 | | E(DIHE)=2877.216 E(IMPR)=290.807 E(VDW )=682.974 E(ELEC)=-21294.817 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=56.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7032.251 E(kin)=6281.852 temperature=353.836 | | Etotal =-13314.103 grad(E)=29.485 E(BOND)=2181.603 E(ANGL)=1738.963 | | E(DIHE)=2882.260 E(IMPR)=339.406 E(VDW )=678.643 E(ELEC)=-21215.910 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=67.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.905 E(kin)=48.599 temperature=2.737 | | Etotal =170.294 grad(E)=0.296 E(BOND)=37.837 E(ANGL)=48.666 | | E(DIHE)=8.955 E(IMPR)=32.609 E(VDW )=28.666 E(ELEC)=64.086 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=7.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7555.314 E(kin)=6293.029 temperature=354.466 | | Etotal =-13848.342 grad(E)=28.437 E(BOND)=2042.931 E(ANGL)=1659.602 | | E(DIHE)=2868.603 E(IMPR)=291.294 E(VDW )=674.194 E(ELEC)=-21481.275 | | E(HARM)=0.000 E(CDIH)=19.811 E(NCS )=0.000 E(NOE )=76.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7399.617 E(kin)=6248.850 temperature=351.977 | | Etotal =-13648.467 grad(E)=29.047 E(BOND)=2142.575 E(ANGL)=1699.796 | | E(DIHE)=2877.112 E(IMPR)=303.015 E(VDW )=689.664 E(ELEC)=-21433.936 | | E(HARM)=0.000 E(CDIH)=12.520 E(NCS )=0.000 E(NOE )=60.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.737 E(kin)=35.817 temperature=2.017 | | Etotal =97.828 grad(E)=0.220 E(BOND)=40.655 E(ANGL)=24.511 | | E(DIHE)=11.436 E(IMPR)=13.995 E(VDW )=11.742 E(ELEC)=71.377 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7215.934 E(kin)=6265.351 temperature=352.907 | | Etotal =-13481.285 grad(E)=29.266 E(BOND)=2162.089 E(ANGL)=1719.379 | | E(DIHE)=2879.686 E(IMPR)=321.211 E(VDW )=684.154 E(ELEC)=-21324.923 | | E(HARM)=0.000 E(CDIH)=13.132 E(NCS )=0.000 E(NOE )=63.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.328 E(kin)=45.767 temperature=2.578 | | Etotal =217.336 grad(E)=0.341 E(BOND)=43.852 E(ANGL)=43.221 | | E(DIHE)=10.588 E(IMPR)=30.995 E(VDW )=22.587 E(ELEC)=128.393 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=7.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7618.558 E(kin)=6203.986 temperature=349.450 | | Etotal =-13822.544 grad(E)=28.832 E(BOND)=2110.789 E(ANGL)=1648.098 | | E(DIHE)=2867.265 E(IMPR)=321.116 E(VDW )=733.929 E(ELEC)=-21583.114 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=69.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7587.667 E(kin)=6220.064 temperature=350.356 | | Etotal =-13807.731 grad(E)=28.847 E(BOND)=2118.063 E(ANGL)=1664.260 | | E(DIHE)=2875.795 E(IMPR)=294.610 E(VDW )=739.474 E(ELEC)=-21578.363 | | E(HARM)=0.000 E(CDIH)=12.807 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.340 E(kin)=47.722 temperature=2.688 | | Etotal =49.380 grad(E)=0.320 E(BOND)=32.544 E(ANGL)=21.835 | | E(DIHE)=4.960 E(IMPR)=17.453 E(VDW )=26.923 E(ELEC)=29.057 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7339.845 E(kin)=6250.256 temperature=352.056 | | Etotal =-13590.101 grad(E)=29.126 E(BOND)=2147.414 E(ANGL)=1701.006 | | E(DIHE)=2878.389 E(IMPR)=312.344 E(VDW )=702.594 E(ELEC)=-21409.403 | | E(HARM)=0.000 E(CDIH)=13.024 E(NCS )=0.000 E(NOE )=64.532 | | 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 150 steps ----------------------- | E(kin)+E(total)=257.821 E(kin)=51.101 temperature=2.878 | | Etotal =236.610 grad(E)=0.388 E(BOND)=45.451 E(ANGL)=45.601 | | E(DIHE)=9.290 E(IMPR)=29.987 E(VDW )=35.522 E(ELEC)=159.828 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=6.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7544.519 E(kin)=6173.095 temperature=347.710 | | Etotal =-13717.613 grad(E)=29.134 E(BOND)=2115.326 E(ANGL)=1737.120 | | E(DIHE)=2884.654 E(IMPR)=325.941 E(VDW )=749.722 E(ELEC)=-21602.820 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=63.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7591.239 E(kin)=6204.533 temperature=349.481 | | Etotal =-13795.772 grad(E)=28.815 E(BOND)=2121.597 E(ANGL)=1698.141 | | E(DIHE)=2874.389 E(IMPR)=325.765 E(VDW )=738.489 E(ELEC)=-21629.503 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=63.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.399 E(kin)=40.054 temperature=2.256 | | Etotal =46.601 grad(E)=0.234 E(BOND)=25.842 E(ANGL)=22.880 | | E(DIHE)=12.250 E(IMPR)=12.169 E(VDW )=28.730 E(ELEC)=19.237 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7402.694 E(kin)=6238.825 temperature=351.413 | | Etotal =-13641.518 grad(E)=29.049 E(BOND)=2140.959 E(ANGL)=1700.290 | | E(DIHE)=2877.389 E(IMPR)=315.699 E(VDW )=711.567 E(ELEC)=-21464.428 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=64.275 | | 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 200 steps ----------------------- | E(kin)+E(total)=248.702 E(kin)=52.455 temperature=2.955 | | Etotal =224.639 grad(E)=0.381 E(BOND)=42.910 E(ANGL)=41.134 | | E(DIHE)=10.259 E(IMPR)=27.299 E(VDW )=37.340 E(ELEC)=168.328 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=5.950 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.01170 -0.01293 -0.00976 ang. mom. [amu A/ps] :-184402.78341 125403.06436 131006.46722 kin. ener. [Kcal/mol] : 0.14212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-7773.142 E(kin)=5800.445 temperature=326.720 | | Etotal =-13573.587 grad(E)=29.191 E(BOND)=2081.682 E(ANGL)=1784.415 | | E(DIHE)=2884.654 E(IMPR)=456.317 E(VDW )=749.722 E(ELEC)=-21602.820 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=63.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8371.850 E(kin)=5792.749 temperature=326.287 | | Etotal =-14164.600 grad(E)=28.222 E(BOND)=2036.600 E(ANGL)=1606.207 | | E(DIHE)=2892.280 E(IMPR)=294.914 E(VDW )=768.839 E(ELEC)=-21846.657 | | E(HARM)=0.000 E(CDIH)=8.615 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8161.893 E(kin)=5843.023 temperature=329.118 | | Etotal =-14004.917 grad(E)=28.352 E(BOND)=2061.646 E(ANGL)=1662.281 | | E(DIHE)=2882.498 E(IMPR)=338.999 E(VDW )=725.545 E(ELEC)=-21746.864 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=61.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.543 E(kin)=55.263 temperature=3.113 | | Etotal =142.876 grad(E)=0.230 E(BOND)=34.681 E(ANGL)=47.645 | | E(DIHE)=8.334 E(IMPR)=29.101 E(VDW )=28.411 E(ELEC)=67.113 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8569.015 E(kin)=5767.228 temperature=324.849 | | Etotal =-14336.243 grad(E)=27.978 E(BOND)=2015.075 E(ANGL)=1620.785 | | E(DIHE)=2864.061 E(IMPR)=311.144 E(VDW )=795.116 E(ELEC)=-22021.081 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=66.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8465.212 E(kin)=5792.846 temperature=326.292 | | Etotal =-14258.058 grad(E)=28.020 E(BOND)=2029.685 E(ANGL)=1603.815 | | E(DIHE)=2873.898 E(IMPR)=305.842 E(VDW )=788.600 E(ELEC)=-21936.241 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=66.459 | | 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)=52.374 E(kin)=28.934 temperature=1.630 | | Etotal =60.463 grad(E)=0.129 E(BOND)=29.006 E(ANGL)=24.321 | | E(DIHE)=7.826 E(IMPR)=10.977 E(VDW )=22.047 E(ELEC)=50.155 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8313.553 E(kin)=5817.935 temperature=327.705 | | Etotal =-14131.487 grad(E)=28.186 E(BOND)=2045.666 E(ANGL)=1633.048 | | E(DIHE)=2878.198 E(IMPR)=322.420 E(VDW )=757.072 E(ELEC)=-21841.553 | | E(HARM)=0.000 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=63.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.332 E(kin)=50.745 temperature=2.858 | | Etotal =167.496 grad(E)=0.250 E(BOND)=35.741 E(ANGL)=47.805 | | E(DIHE)=9.156 E(IMPR)=27.541 E(VDW )=40.504 E(ELEC)=111.695 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8622.601 E(kin)=5748.665 temperature=323.803 | | Etotal =-14371.265 grad(E)=28.181 E(BOND)=1981.750 E(ANGL)=1612.919 | | E(DIHE)=2865.768 E(IMPR)=332.680 E(VDW )=897.649 E(ELEC)=-22132.316 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=58.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8630.300 E(kin)=5776.962 temperature=325.397 | | Etotal =-14407.262 grad(E)=27.831 E(BOND)=2015.024 E(ANGL)=1591.975 | | E(DIHE)=2868.633 E(IMPR)=300.541 E(VDW )=861.074 E(ELEC)=-22119.065 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=62.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.091 E(kin)=43.198 temperature=2.433 | | Etotal =50.837 grad(E)=0.272 E(BOND)=34.869 E(ANGL)=29.989 | | E(DIHE)=5.142 E(IMPR)=13.917 E(VDW )=28.230 E(ELEC)=41.495 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=3.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8419.135 E(kin)=5804.277 temperature=326.936 | | Etotal =-14223.412 grad(E)=28.068 E(BOND)=2035.452 E(ANGL)=1619.357 | | E(DIHE)=2875.010 E(IMPR)=315.127 E(VDW )=791.739 E(ELEC)=-21934.057 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=63.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.563 E(kin)=52.075 temperature=2.933 | | Etotal =190.958 grad(E)=0.307 E(BOND)=38.282 E(ANGL)=46.886 | | E(DIHE)=9.221 E(IMPR)=26.012 E(VDW )=61.343 E(ELEC)=161.261 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8638.249 E(kin)=5785.761 temperature=325.893 | | Etotal =-14424.011 grad(E)=27.899 E(BOND)=2005.146 E(ANGL)=1645.738 | | E(DIHE)=2859.040 E(IMPR)=315.668 E(VDW )=903.850 E(ELEC)=-22226.877 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=65.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8626.795 E(kin)=5772.881 temperature=325.167 | | Etotal =-14399.677 grad(E)=27.785 E(BOND)=2018.049 E(ANGL)=1586.674 | | E(DIHE)=2863.930 E(IMPR)=314.325 E(VDW )=885.773 E(ELEC)=-22142.363 | | E(HARM)=0.000 E(CDIH)=10.347 E(NCS )=0.000 E(NOE )=63.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.368 E(kin)=35.573 temperature=2.004 | | Etotal =40.028 grad(E)=0.255 E(BOND)=28.460 E(ANGL)=32.318 | | E(DIHE)=9.791 E(IMPR)=11.226 E(VDW )=19.400 E(ELEC)=35.458 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=5.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8471.050 E(kin)=5796.428 temperature=326.494 | | Etotal =-14267.478 grad(E)=27.997 E(BOND)=2031.101 E(ANGL)=1611.186 | | E(DIHE)=2872.240 E(IMPR)=314.927 E(VDW )=815.248 E(ELEC)=-21986.133 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=63.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.908 E(kin)=50.349 temperature=2.836 | | Etotal =183.234 grad(E)=0.319 E(BOND)=36.857 E(ANGL)=45.936 | | E(DIHE)=10.524 E(IMPR)=23.218 E(VDW )=67.634 E(ELEC)=167.195 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=5.015 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.00473 -0.01472 -0.00474 ang. mom. [amu A/ps] :-241043.51228 330908.90460 -72530.37239 kin. ener. [Kcal/mol] : 0.09310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-8926.814 E(kin)=5354.415 temperature=301.597 | | Etotal =-14281.228 grad(E)=28.042 E(BOND)=1973.783 E(ANGL)=1696.319 | | E(DIHE)=2859.040 E(IMPR)=439.233 E(VDW )=903.850 E(ELEC)=-22226.877 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=65.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9460.587 E(kin)=5442.755 temperature=306.573 | | Etotal =-14903.342 grad(E)=26.945 E(BOND)=1895.419 E(ANGL)=1482.764 | | E(DIHE)=2876.723 E(IMPR)=293.900 E(VDW )=769.596 E(ELEC)=-22296.066 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=65.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9258.888 E(kin)=5393.343 temperature=303.789 | | Etotal =-14652.230 grad(E)=27.264 E(BOND)=1951.240 E(ANGL)=1527.613 | | E(DIHE)=2868.882 E(IMPR)=312.459 E(VDW )=826.274 E(ELEC)=-22213.347 | | E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=65.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.738 E(kin)=42.204 temperature=2.377 | | Etotal =134.589 grad(E)=0.253 E(BOND)=37.250 E(ANGL)=36.863 | | E(DIHE)=9.597 E(IMPR)=25.597 E(VDW )=47.920 E(ELEC)=36.760 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=2.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9644.863 E(kin)=5303.610 temperature=298.735 | | Etotal =-14948.474 grad(E)=26.797 E(BOND)=1896.806 E(ANGL)=1481.786 | | E(DIHE)=2868.207 E(IMPR)=298.378 E(VDW )=928.933 E(ELEC)=-22498.956 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=67.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9598.092 E(kin)=5344.612 temperature=301.044 | | Etotal =-14942.703 grad(E)=26.850 E(BOND)=1915.511 E(ANGL)=1484.001 | | E(DIHE)=2870.552 E(IMPR)=297.173 E(VDW )=815.204 E(ELEC)=-22403.364 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=66.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.357 E(kin)=28.859 temperature=1.626 | | Etotal =38.944 grad(E)=0.168 E(BOND)=26.949 E(ANGL)=23.658 | | E(DIHE)=7.078 E(IMPR)=7.673 E(VDW )=62.931 E(ELEC)=76.995 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=2.376 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9428.490 E(kin)=5368.977 temperature=302.417 | | Etotal =-14797.467 grad(E)=27.057 E(BOND)=1933.376 E(ANGL)=1505.807 | | E(DIHE)=2869.717 E(IMPR)=304.816 E(VDW )=820.739 E(ELEC)=-22308.355 | | E(HARM)=0.000 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=65.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.972 E(kin)=43.597 temperature=2.456 | | Etotal =175.810 grad(E)=0.299 E(BOND)=37.095 E(ANGL)=37.879 | | E(DIHE)=8.473 E(IMPR)=20.383 E(VDW )=56.205 E(ELEC)=112.545 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=2.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9816.026 E(kin)=5272.157 temperature=296.963 | | Etotal =-15088.183 grad(E)=26.803 E(BOND)=1885.994 E(ANGL)=1484.555 | | E(DIHE)=2884.520 E(IMPR)=279.310 E(VDW )=1000.896 E(ELEC)=-22713.384 | | E(HARM)=0.000 E(CDIH)=11.887 E(NCS )=0.000 E(NOE )=78.040 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9723.785 E(kin)=5347.206 temperature=301.191 | | Etotal =-15070.991 grad(E)=26.683 E(BOND)=1908.876 E(ANGL)=1478.127 | | E(DIHE)=2876.685 E(IMPR)=284.407 E(VDW )=924.294 E(ELEC)=-22620.047 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=65.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.525 E(kin)=38.809 temperature=2.186 | | Etotal =64.471 grad(E)=0.208 E(BOND)=26.023 E(ANGL)=24.531 | | E(DIHE)=5.859 E(IMPR)=10.069 E(VDW )=35.187 E(ELEC)=82.714 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=6.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9526.922 E(kin)=5361.720 temperature=302.008 | | Etotal =-14888.642 grad(E)=26.932 E(BOND)=1925.209 E(ANGL)=1496.580 | | E(DIHE)=2872.040 E(IMPR)=298.013 E(VDW )=855.257 E(ELEC)=-22412.252 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=65.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.949 E(kin)=43.295 temperature=2.439 | | Etotal =196.513 grad(E)=0.324 E(BOND)=35.728 E(ANGL)=36.433 | | E(DIHE)=8.372 E(IMPR)=20.083 E(VDW )=70.012 E(ELEC)=179.761 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9764.366 E(kin)=5345.233 temperature=301.079 | | Etotal =-15109.599 grad(E)=26.616 E(BOND)=1891.818 E(ANGL)=1470.630 | | E(DIHE)=2876.695 E(IMPR)=290.896 E(VDW )=843.327 E(ELEC)=-22559.141 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=65.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9770.027 E(kin)=5321.245 temperature=299.728 | | Etotal =-15091.272 grad(E)=26.610 E(BOND)=1905.135 E(ANGL)=1477.650 | | E(DIHE)=2865.604 E(IMPR)=289.797 E(VDW )=916.711 E(ELEC)=-22625.185 | | E(HARM)=0.000 E(CDIH)=11.869 E(NCS )=0.000 E(NOE )=67.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.345 E(kin)=34.210 temperature=1.927 | | Etotal =30.725 grad(E)=0.148 E(BOND)=25.945 E(ANGL)=23.441 | | E(DIHE)=9.455 E(IMPR)=12.300 E(VDW )=49.345 E(ELEC)=55.088 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9587.698 E(kin)=5351.601 temperature=301.438 | | Etotal =-14939.299 grad(E)=26.852 E(BOND)=1920.190 E(ANGL)=1491.848 | | E(DIHE)=2870.431 E(IMPR)=295.959 E(VDW )=870.621 E(ELEC)=-22465.486 | | E(HARM)=0.000 E(CDIH)=11.073 E(NCS )=0.000 E(NOE )=66.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.769 E(kin)=44.784 temperature=2.523 | | Etotal =192.087 grad(E)=0.322 E(BOND)=34.658 E(ANGL)=34.642 | | E(DIHE)=9.093 E(IMPR)=18.788 E(VDW )=70.662 E(ELEC)=183.018 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=4.369 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.00502 0.04439 -0.01048 ang. mom. [amu A/ps] : -63950.88974 -18931.60543 259830.20758 kin. ener. [Kcal/mol] : 0.74948 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-10175.832 E(kin)=4827.680 temperature=271.927 | | Etotal =-15003.512 grad(E)=26.843 E(BOND)=1861.953 E(ANGL)=1513.333 | | E(DIHE)=2876.695 E(IMPR)=384.145 E(VDW )=843.327 E(ELEC)=-22559.141 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=65.593 | | 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 745333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10611.221 E(kin)=4877.751 temperature=274.748 | | Etotal =-15488.972 grad(E)=26.375 E(BOND)=1865.475 E(ANGL)=1374.310 | | E(DIHE)=2865.736 E(IMPR)=287.555 E(VDW )=996.806 E(ELEC)=-22958.625 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=68.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10382.940 E(kin)=4936.903 temperature=278.080 | | Etotal =-15319.842 grad(E)=26.321 E(BOND)=1851.366 E(ANGL)=1415.695 | | E(DIHE)=2875.403 E(IMPR)=285.316 E(VDW )=893.572 E(ELEC)=-22715.404 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=63.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.214 E(kin)=34.285 temperature=1.931 | | Etotal =144.329 grad(E)=0.248 E(BOND)=40.049 E(ANGL)=30.738 | | E(DIHE)=8.231 E(IMPR)=16.492 E(VDW )=33.423 E(ELEC)=119.697 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10776.552 E(kin)=4858.497 temperature=273.663 | | Etotal =-15635.048 grad(E)=25.760 E(BOND)=1823.224 E(ANGL)=1346.240 | | E(DIHE)=2856.913 E(IMPR)=274.259 E(VDW )=1061.041 E(ELEC)=-23080.974 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=70.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10715.653 E(kin)=4901.186 temperature=276.068 | | Etotal =-15616.839 grad(E)=25.926 E(BOND)=1825.059 E(ANGL)=1360.183 | | E(DIHE)=2858.507 E(IMPR)=274.693 E(VDW )=1032.450 E(ELEC)=-23044.550 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=65.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.693 E(kin)=36.266 temperature=2.043 | | Etotal =47.770 grad(E)=0.226 E(BOND)=34.121 E(ANGL)=23.603 | | E(DIHE)=7.349 E(IMPR)=8.091 E(VDW )=20.611 E(ELEC)=44.142 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10549.296 E(kin)=4919.044 temperature=277.074 | | Etotal =-15468.341 grad(E)=26.123 E(BOND)=1838.212 E(ANGL)=1387.939 | | E(DIHE)=2866.955 E(IMPR)=280.005 E(VDW )=963.011 E(ELEC)=-22879.977 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=64.654 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.338 E(kin)=39.551 temperature=2.228 | | Etotal =183.325 grad(E)=0.309 E(BOND)=39.460 E(ANGL)=39.005 | | E(DIHE)=11.500 E(IMPR)=14.033 E(VDW )=74.785 E(ELEC)=187.676 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10844.525 E(kin)=4922.990 temperature=277.296 | | Etotal =-15767.515 grad(E)=25.441 E(BOND)=1810.524 E(ANGL)=1343.800 | | E(DIHE)=2878.993 E(IMPR)=250.151 E(VDW )=1043.763 E(ELEC)=-23156.107 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=54.735 | | 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)=-10805.333 E(kin)=4891.599 temperature=275.528 | | Etotal =-15696.932 grad(E)=25.824 E(BOND)=1820.405 E(ANGL)=1374.031 | | E(DIHE)=2867.083 E(IMPR)=258.486 E(VDW )=992.640 E(ELEC)=-23086.179 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=63.844 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.062 E(kin)=26.386 temperature=1.486 | | Etotal =37.344 grad(E)=0.230 E(BOND)=28.172 E(ANGL)=21.183 | | E(DIHE)=4.507 E(IMPR)=14.285 E(VDW )=35.554 E(ELEC)=38.845 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10634.642 E(kin)=4909.896 temperature=276.558 | | Etotal =-15544.538 grad(E)=26.023 E(BOND)=1832.277 E(ANGL)=1383.303 | | E(DIHE)=2866.998 E(IMPR)=272.832 E(VDW )=972.887 E(ELEC)=-22948.711 | | E(HARM)=0.000 E(CDIH)=11.493 E(NCS )=0.000 E(NOE )=64.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.229 E(kin)=37.978 temperature=2.139 | | Etotal =185.694 grad(E)=0.318 E(BOND)=37.055 E(ANGL)=34.739 | | E(DIHE)=9.744 E(IMPR)=17.384 E(VDW )=65.916 E(ELEC)=182.847 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10944.724 E(kin)=4946.540 temperature=278.622 | | Etotal =-15891.264 grad(E)=25.373 E(BOND)=1826.739 E(ANGL)=1312.710 | | E(DIHE)=2857.026 E(IMPR)=272.339 E(VDW )=1048.255 E(ELEC)=-23273.262 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=56.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10893.554 E(kin)=4895.627 temperature=275.755 | | Etotal =-15789.181 grad(E)=25.707 E(BOND)=1809.856 E(ANGL)=1353.117 | | E(DIHE)=2867.856 E(IMPR)=270.374 E(VDW )=1028.300 E(ELEC)=-23186.630 | | E(HARM)=0.000 E(CDIH)=10.099 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.604 E(kin)=28.392 temperature=1.599 | | Etotal =42.524 grad(E)=0.230 E(BOND)=24.871 E(ANGL)=26.993 | | E(DIHE)=8.650 E(IMPR)=11.787 E(VDW )=14.027 E(ELEC)=45.476 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10699.370 E(kin)=4906.329 temperature=276.357 | | Etotal =-15605.699 grad(E)=25.944 E(BOND)=1826.671 E(ANGL)=1375.757 | | E(DIHE)=2867.212 E(IMPR)=272.218 E(VDW )=986.741 E(ELEC)=-23008.191 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=62.749 | | 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 200 steps ----------------------- | E(kin)+E(total)=207.782 E(kin)=36.351 temperature=2.048 | | Etotal =193.742 grad(E)=0.329 E(BOND)=35.759 E(ANGL)=35.470 | | E(DIHE)=9.489 E(IMPR)=16.202 E(VDW )=62.319 E(ELEC)=190.277 | | E(HARM)=0.000 E(CDIH)=2.601 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.00341 0.00231 0.03240 ang. mom. [amu A/ps] : 8906.20587 124941.57625 -25877.08847 kin. ener. [Kcal/mol] : 0.37959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-11345.873 E(kin)=4447.201 temperature=250.496 | | Etotal =-15793.074 grad(E)=25.696 E(BOND)=1799.397 E(ANGL)=1352.214 | | E(DIHE)=2857.026 E(IMPR)=358.367 E(VDW )=1048.255 E(ELEC)=-23273.262 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=56.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11755.247 E(kin)=4470.627 temperature=251.816 | | Etotal =-16225.874 grad(E)=24.809 E(BOND)=1744.846 E(ANGL)=1263.771 | | E(DIHE)=2860.935 E(IMPR)=269.041 E(VDW )=1084.621 E(ELEC)=-23513.212 | | E(HARM)=0.000 E(CDIH)=10.051 E(NCS )=0.000 E(NOE )=54.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11588.256 E(kin)=4489.129 temperature=252.858 | | Etotal =-16077.386 grad(E)=25.075 E(BOND)=1764.419 E(ANGL)=1283.802 | | E(DIHE)=2863.763 E(IMPR)=261.297 E(VDW )=1057.785 E(ELEC)=-23383.217 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=65.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.298 E(kin)=29.523 temperature=1.663 | | Etotal =100.961 grad(E)=0.259 E(BOND)=33.549 E(ANGL)=39.093 | | E(DIHE)=5.030 E(IMPR)=16.212 E(VDW )=20.886 E(ELEC)=77.026 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11891.309 E(kin)=4462.571 temperature=251.362 | | Etotal =-16353.880 grad(E)=24.423 E(BOND)=1685.352 E(ANGL)=1238.944 | | E(DIHE)=2851.247 E(IMPR)=260.038 E(VDW )=1040.825 E(ELEC)=-23520.629 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=82.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11818.873 E(kin)=4453.957 temperature=250.877 | | Etotal =-16272.830 grad(E)=24.711 E(BOND)=1734.720 E(ANGL)=1248.750 | | E(DIHE)=2861.660 E(IMPR)=247.358 E(VDW )=1068.654 E(ELEC)=-23510.327 | | E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=64.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.441 E(kin)=30.463 temperature=1.716 | | Etotal =46.137 grad(E)=0.243 E(BOND)=28.584 E(ANGL)=18.838 | | E(DIHE)=6.737 E(IMPR)=12.815 E(VDW )=26.079 E(ELEC)=25.675 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=6.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11703.565 E(kin)=4471.543 temperature=251.867 | | Etotal =-16175.108 grad(E)=24.893 E(BOND)=1749.570 E(ANGL)=1266.276 | | E(DIHE)=2862.712 E(IMPR)=254.327 E(VDW )=1063.219 E(ELEC)=-23446.772 | | E(HARM)=0.000 E(CDIH)=10.731 E(NCS )=0.000 E(NOE )=64.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.070 E(kin)=34.772 temperature=1.959 | | Etotal =125.341 grad(E)=0.310 E(BOND)=34.522 E(ANGL)=35.337 | | E(DIHE)=6.037 E(IMPR)=16.189 E(VDW )=24.242 E(ELEC)=85.647 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=6.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11902.906 E(kin)=4418.864 temperature=248.900 | | Etotal =-16321.770 grad(E)=24.642 E(BOND)=1740.301 E(ANGL)=1222.755 | | E(DIHE)=2861.156 E(IMPR)=247.463 E(VDW )=1164.143 E(ELEC)=-23635.234 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=64.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11899.278 E(kin)=4439.327 temperature=250.053 | | Etotal =-16338.605 grad(E)=24.608 E(BOND)=1722.525 E(ANGL)=1245.031 | | E(DIHE)=2854.738 E(IMPR)=260.614 E(VDW )=1116.036 E(ELEC)=-23610.952 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=62.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.402 E(kin)=23.607 temperature=1.330 | | Etotal =24.766 grad(E)=0.121 E(BOND)=27.453 E(ANGL)=21.055 | | E(DIHE)=6.212 E(IMPR)=10.502 E(VDW )=34.906 E(ELEC)=50.051 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=6.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11768.803 E(kin)=4460.804 temperature=251.262 | | Etotal =-16229.607 grad(E)=24.798 E(BOND)=1740.555 E(ANGL)=1259.194 | | E(DIHE)=2860.054 E(IMPR)=256.423 E(VDW )=1080.825 E(ELEC)=-23501.499 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=64.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.028 E(kin)=34.964 temperature=1.969 | | Etotal =128.912 grad(E)=0.295 E(BOND)=34.760 E(ANGL)=32.872 | | E(DIHE)=7.162 E(IMPR)=14.842 E(VDW )=37.654 E(ELEC)=108.237 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=6.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11933.544 E(kin)=4479.475 temperature=252.314 | | Etotal =-16413.019 grad(E)=24.325 E(BOND)=1697.896 E(ANGL)=1209.984 | | E(DIHE)=2877.728 E(IMPR)=263.121 E(VDW )=1050.377 E(ELEC)=-23591.682 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=66.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11929.185 E(kin)=4443.188 temperature=250.270 | | Etotal =-16372.373 grad(E)=24.559 E(BOND)=1720.544 E(ANGL)=1241.216 | | E(DIHE)=2869.086 E(IMPR)=251.949 E(VDW )=1112.374 E(ELEC)=-23640.044 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=63.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.267 E(kin)=22.762 temperature=1.282 | | Etotal =23.997 grad(E)=0.141 E(BOND)=28.230 E(ANGL)=21.909 | | E(DIHE)=4.849 E(IMPR)=10.448 E(VDW )=32.024 E(ELEC)=27.150 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=3.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11808.898 E(kin)=4456.400 temperature=251.014 | | Etotal =-16265.298 grad(E)=24.738 E(BOND)=1735.552 E(ANGL)=1254.700 | | E(DIHE)=2862.312 E(IMPR)=255.305 E(VDW )=1088.712 E(ELEC)=-23536.135 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=64.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.786 E(kin)=33.235 temperature=1.872 | | Etotal =128.177 grad(E)=0.284 E(BOND)=34.359 E(ANGL)=31.481 | | E(DIHE)=7.723 E(IMPR)=14.009 E(VDW )=38.812 E(ELEC)=112.115 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=5.782 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.00352 0.00961 -0.01383 ang. mom. [amu A/ps] : -6823.97459 157792.32715-288174.31432 kin. ener. [Kcal/mol] : 0.10535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-12323.899 E(kin)=3990.562 temperature=224.775 | | Etotal =-16314.461 grad(E)=24.878 E(BOND)=1672.168 E(ANGL)=1251.421 | | E(DIHE)=2877.728 E(IMPR)=345.971 E(VDW )=1050.377 E(ELEC)=-23591.682 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=66.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12811.752 E(kin)=4018.779 temperature=226.365 | | Etotal =-16830.531 grad(E)=24.056 E(BOND)=1622.833 E(ANGL)=1124.326 | | E(DIHE)=2854.026 E(IMPR)=246.700 E(VDW )=1191.063 E(ELEC)=-23948.681 | | E(HARM)=0.000 E(CDIH)=14.487 E(NCS )=0.000 E(NOE )=64.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12620.468 E(kin)=4055.111 temperature=228.411 | | Etotal =-16675.578 grad(E)=24.297 E(BOND)=1659.877 E(ANGL)=1172.784 | | E(DIHE)=2865.873 E(IMPR)=262.004 E(VDW )=1071.701 E(ELEC)=-23784.436 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=65.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.440 E(kin)=33.106 temperature=1.865 | | Etotal =140.786 grad(E)=0.277 E(BOND)=25.579 E(ANGL)=35.192 | | E(DIHE)=4.891 E(IMPR)=17.979 E(VDW )=40.704 E(ELEC)=111.722 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12948.292 E(kin)=3973.527 temperature=223.816 | | Etotal =-16921.818 grad(E)=23.716 E(BOND)=1645.151 E(ANGL)=1138.267 | | E(DIHE)=2842.362 E(IMPR)=240.202 E(VDW )=1234.514 E(ELEC)=-24112.682 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=77.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12888.757 E(kin)=4009.803 temperature=225.859 | | Etotal =-16898.560 grad(E)=23.893 E(BOND)=1642.197 E(ANGL)=1152.218 | | E(DIHE)=2852.975 E(IMPR)=244.571 E(VDW )=1199.079 E(ELEC)=-24061.389 | | E(HARM)=0.000 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=61.834 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.445 E(kin)=17.164 temperature=0.967 | | Etotal =40.727 grad(E)=0.144 E(BOND)=16.153 E(ANGL)=18.672 | | E(DIHE)=4.440 E(IMPR)=8.510 E(VDW )=17.645 E(ELEC)=43.963 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=5.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12754.613 E(kin)=4032.457 temperature=227.135 | | Etotal =-16787.069 grad(E)=24.095 E(BOND)=1651.037 E(ANGL)=1162.501 | | E(DIHE)=2859.424 E(IMPR)=253.287 E(VDW )=1135.390 E(ELEC)=-23922.913 | | E(HARM)=0.000 E(CDIH)=10.445 E(NCS )=0.000 E(NOE )=63.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.564 E(kin)=34.764 temperature=1.958 | | Etotal =152.217 grad(E)=0.299 E(BOND)=23.146 E(ANGL)=29.989 | | E(DIHE)=7.963 E(IMPR)=16.547 E(VDW )=70.996 E(ELEC)=162.428 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=5.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12956.238 E(kin)=3972.712 temperature=223.770 | | Etotal =-16928.951 grad(E)=23.706 E(BOND)=1634.249 E(ANGL)=1129.294 | | E(DIHE)=2856.727 E(IMPR)=257.691 E(VDW )=1248.971 E(ELEC)=-24126.482 | | E(HARM)=0.000 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=60.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12982.205 E(kin)=3994.955 temperature=225.023 | | Etotal =-16977.160 grad(E)=23.725 E(BOND)=1639.261 E(ANGL)=1132.783 | | E(DIHE)=2855.437 E(IMPR)=240.583 E(VDW )=1253.124 E(ELEC)=-24171.809 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=63.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.356 E(kin)=34.090 temperature=1.920 | | Etotal =44.805 grad(E)=0.202 E(BOND)=18.266 E(ANGL)=15.597 | | E(DIHE)=5.811 E(IMPR)=8.530 E(VDW )=21.322 E(ELEC)=27.537 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=9.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12830.477 E(kin)=4019.956 temperature=226.431 | | Etotal =-16850.433 grad(E)=23.971 E(BOND)=1647.112 E(ANGL)=1152.595 | | E(DIHE)=2858.095 E(IMPR)=249.053 E(VDW )=1174.635 E(ELEC)=-24005.878 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=63.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.039 E(kin)=38.802 temperature=2.186 | | Etotal =155.389 grad(E)=0.322 E(BOND)=22.343 E(ANGL)=29.613 | | E(DIHE)=7.554 E(IMPR)=15.577 E(VDW )=81.192 E(ELEC)=177.786 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=6.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12945.186 E(kin)=3972.953 temperature=223.783 | | Etotal =-16918.139 grad(E)=23.870 E(BOND)=1643.308 E(ANGL)=1167.915 | | E(DIHE)=2877.687 E(IMPR)=269.336 E(VDW )=1272.319 E(ELEC)=-24219.597 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=61.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12923.730 E(kin)=3994.209 temperature=224.981 | | Etotal =-16917.940 grad(E)=23.781 E(BOND)=1645.521 E(ANGL)=1144.471 | | E(DIHE)=2866.161 E(IMPR)=247.386 E(VDW )=1235.863 E(ELEC)=-24128.614 | | E(HARM)=0.000 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=61.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.922 E(kin)=24.250 temperature=1.366 | | Etotal =26.794 grad(E)=0.257 E(BOND)=18.877 E(ANGL)=22.069 | | E(DIHE)=7.495 E(IMPR)=10.623 E(VDW )=18.151 E(ELEC)=37.698 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=2.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12853.790 E(kin)=4013.519 temperature=226.068 | | Etotal =-16867.309 grad(E)=23.924 E(BOND)=1646.714 E(ANGL)=1150.564 | | E(DIHE)=2860.112 E(IMPR)=248.636 E(VDW )=1189.942 E(ELEC)=-24036.562 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=63.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.849 E(kin)=37.423 temperature=2.108 | | Etotal =138.359 grad(E)=0.318 E(BOND)=21.540 E(ANGL)=28.139 | | E(DIHE)=8.309 E(IMPR)=14.516 E(VDW )=75.692 E(ELEC)=163.969 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=6.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.00616 0.00243 -0.02661 ang. mom. [amu A/ps] : 43230.16376 35325.00529 204870.65688 kin. ener. [Kcal/mol] : 0.26764 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-13400.487 E(kin)=3483.261 temperature=196.201 | | Etotal =-16883.748 grad(E)=24.016 E(BOND)=1618.380 E(ANGL)=1206.978 | | E(DIHE)=2877.687 E(IMPR)=289.592 E(VDW )=1272.319 E(ELEC)=-24219.597 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=61.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13868.101 E(kin)=3572.657 temperature=201.236 | | Etotal =-17440.758 grad(E)=22.664 E(BOND)=1511.560 E(ANGL)=1064.447 | | E(DIHE)=2847.246 E(IMPR)=228.741 E(VDW )=1280.612 E(ELEC)=-24447.864 | | E(HARM)=0.000 E(CDIH)=10.926 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13674.002 E(kin)=3609.289 temperature=203.299 | | Etotal =-17283.291 grad(E)=22.919 E(BOND)=1549.042 E(ANGL)=1084.035 | | E(DIHE)=2869.036 E(IMPR)=232.647 E(VDW )=1252.972 E(ELEC)=-24343.091 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=63.148 | | 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)=143.510 E(kin)=35.596 temperature=2.005 | | Etotal =127.427 grad(E)=0.277 E(BOND)=36.168 E(ANGL)=37.000 | | E(DIHE)=8.550 E(IMPR)=11.743 E(VDW )=16.712 E(ELEC)=59.149 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14011.328 E(kin)=3572.010 temperature=201.200 | | Etotal =-17583.338 grad(E)=22.259 E(BOND)=1498.757 E(ANGL)=1064.911 | | E(DIHE)=2842.176 E(IMPR)=225.546 E(VDW )=1312.978 E(ELEC)=-24599.685 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=64.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13957.787 E(kin)=3567.583 temperature=200.950 | | Etotal =-17525.370 grad(E)=22.490 E(BOND)=1526.211 E(ANGL)=1063.481 | | E(DIHE)=2854.135 E(IMPR)=219.378 E(VDW )=1289.792 E(ELEC)=-24556.139 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=66.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.337 E(kin)=30.827 temperature=1.736 | | Etotal =62.755 grad(E)=0.144 E(BOND)=22.316 E(ANGL)=13.108 | | E(DIHE)=7.146 E(IMPR)=7.343 E(VDW )=24.336 E(ELEC)=51.785 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13815.895 E(kin)=3588.436 temperature=202.125 | | Etotal =-17404.331 grad(E)=22.705 E(BOND)=1537.626 E(ANGL)=1073.758 | | E(DIHE)=2861.585 E(IMPR)=226.012 E(VDW )=1271.382 E(ELEC)=-24449.615 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=64.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.756 E(kin)=39.288 temperature=2.213 | | Etotal =157.285 grad(E)=0.308 E(BOND)=32.146 E(ANGL)=29.598 | | E(DIHE)=10.844 E(IMPR)=11.829 E(VDW )=27.833 E(ELEC)=120.156 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14056.506 E(kin)=3557.525 temperature=200.384 | | Etotal =-17614.031 grad(E)=22.471 E(BOND)=1525.385 E(ANGL)=1061.680 | | E(DIHE)=2845.818 E(IMPR)=218.021 E(VDW )=1413.882 E(ELEC)=-24741.086 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=54.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14046.822 E(kin)=3556.819 temperature=200.344 | | Etotal =-17603.641 grad(E)=22.347 E(BOND)=1511.758 E(ANGL)=1063.835 | | E(DIHE)=2844.977 E(IMPR)=219.940 E(VDW )=1372.033 E(ELEC)=-24687.068 | | E(HARM)=0.000 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=61.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.460 E(kin)=25.887 temperature=1.458 | | Etotal =27.161 grad(E)=0.185 E(BOND)=26.582 E(ANGL)=22.888 | | E(DIHE)=4.871 E(IMPR)=9.092 E(VDW )=28.530 E(ELEC)=39.815 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=3.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13892.871 E(kin)=3577.897 temperature=201.531 | | Etotal =-17470.768 grad(E)=22.585 E(BOND)=1529.003 E(ANGL)=1070.450 | | E(DIHE)=2856.049 E(IMPR)=223.988 E(VDW )=1304.932 E(ELEC)=-24528.766 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=63.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.982 E(kin)=38.400 temperature=2.163 | | Etotal =159.893 grad(E)=0.321 E(BOND)=32.759 E(ANGL)=27.938 | | E(DIHE)=12.149 E(IMPR)=11.359 E(VDW )=55.127 E(ELEC)=150.609 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14088.774 E(kin)=3580.793 temperature=201.694 | | Etotal =-17669.566 grad(E)=22.228 E(BOND)=1503.329 E(ANGL)=1075.867 | | E(DIHE)=2843.734 E(IMPR)=230.242 E(VDW )=1255.364 E(ELEC)=-24651.199 | | E(HARM)=0.000 E(CDIH)=10.484 E(NCS )=0.000 E(NOE )=62.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14071.868 E(kin)=3554.816 temperature=200.231 | | Etotal =-17626.684 grad(E)=22.295 E(BOND)=1516.501 E(ANGL)=1062.393 | | E(DIHE)=2853.694 E(IMPR)=221.311 E(VDW )=1337.517 E(ELEC)=-24690.001 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=63.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.162 E(kin)=22.059 temperature=1.243 | | Etotal =24.141 grad(E)=0.127 E(BOND)=19.161 E(ANGL)=26.245 | | E(DIHE)=7.167 E(IMPR)=7.918 E(VDW )=48.209 E(ELEC)=36.587 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13937.620 E(kin)=3572.127 temperature=201.206 | | Etotal =-17509.747 grad(E)=22.513 E(BOND)=1525.878 E(ANGL)=1068.436 | | E(DIHE)=2855.460 E(IMPR)=223.319 E(VDW )=1313.078 E(ELEC)=-24569.074 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=63.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.495 E(kin)=36.434 temperature=2.052 | | Etotal =154.526 grad(E)=0.312 E(BOND)=30.430 E(ANGL)=27.744 | | E(DIHE)=11.162 E(IMPR)=10.667 E(VDW )=55.312 E(ELEC)=149.068 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=4.894 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.00912 -0.00940 0.00363 ang. mom. [amu A/ps] : -21222.07551 -31698.75638 -43028.29677 kin. ener. [Kcal/mol] : 0.06574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-14583.378 E(kin)=3058.601 temperature=172.281 | | Etotal =-17641.979 grad(E)=22.309 E(BOND)=1481.836 E(ANGL)=1113.890 | | E(DIHE)=2843.734 E(IMPR)=241.300 E(VDW )=1255.364 E(ELEC)=-24651.199 | | E(HARM)=0.000 E(CDIH)=10.484 E(NCS )=0.000 E(NOE )=62.612 | | 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 766787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14954.954 E(kin)=3152.613 temperature=177.576 | | Etotal =-18107.567 grad(E)=20.850 E(BOND)=1416.210 E(ANGL)=967.930 | | E(DIHE)=2845.246 E(IMPR)=200.340 E(VDW )=1444.494 E(ELEC)=-25049.455 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=59.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14801.036 E(kin)=3153.610 temperature=177.633 | | Etotal =-17954.647 grad(E)=21.262 E(BOND)=1431.429 E(ANGL)=980.009 | | E(DIHE)=2853.475 E(IMPR)=214.619 E(VDW )=1311.062 E(ELEC)=-24816.494 | | E(HARM)=0.000 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=62.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.515 E(kin)=30.778 temperature=1.734 | | Etotal =101.874 grad(E)=0.364 E(BOND)=19.547 E(ANGL)=31.825 | | E(DIHE)=6.027 E(IMPR)=9.006 E(VDW )=78.525 E(ELEC)=137.562 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=5.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15057.082 E(kin)=3146.084 temperature=177.209 | | Etotal =-18203.166 grad(E)=20.623 E(BOND)=1418.315 E(ANGL)=940.874 | | E(DIHE)=2839.938 E(IMPR)=199.423 E(VDW )=1492.448 E(ELEC)=-25166.568 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=63.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15018.050 E(kin)=3118.875 temperature=175.676 | | Etotal =-18136.925 grad(E)=20.926 E(BOND)=1418.890 E(ANGL)=944.779 | | E(DIHE)=2841.082 E(IMPR)=207.691 E(VDW )=1473.211 E(ELEC)=-25095.536 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=62.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.120 E(kin)=20.364 temperature=1.147 | | Etotal =29.472 grad(E)=0.217 E(BOND)=16.672 E(ANGL)=18.481 | | E(DIHE)=5.460 E(IMPR)=5.057 E(VDW )=12.296 E(ELEC)=23.413 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=3.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14909.543 E(kin)=3136.243 temperature=176.654 | | Etotal =-18045.786 grad(E)=21.094 E(BOND)=1425.159 E(ANGL)=962.394 | | E(DIHE)=2847.279 E(IMPR)=211.155 E(VDW )=1392.137 E(ELEC)=-24956.015 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=62.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.717 E(kin)=31.347 temperature=1.766 | | Etotal =118.025 grad(E)=0.344 E(BOND)=19.218 E(ANGL)=31.424 | | E(DIHE)=8.453 E(IMPR)=8.083 E(VDW )=98.650 E(ELEC)=170.886 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15078.024 E(kin)=3119.835 temperature=175.730 | | Etotal =-18197.859 grad(E)=20.572 E(BOND)=1399.611 E(ANGL)=899.844 | | E(DIHE)=2847.238 E(IMPR)=216.218 E(VDW )=1421.466 E(ELEC)=-25056.111 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=63.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15093.119 E(kin)=3108.855 temperature=175.112 | | Etotal =-18201.973 grad(E)=20.794 E(BOND)=1415.004 E(ANGL)=927.612 | | E(DIHE)=2841.244 E(IMPR)=211.002 E(VDW )=1462.968 E(ELEC)=-25134.305 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=64.240 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.641 E(kin)=19.716 temperature=1.111 | | Etotal =19.540 grad(E)=0.176 E(BOND)=20.745 E(ANGL)=16.866 | | E(DIHE)=3.366 E(IMPR)=6.307 E(VDW )=37.449 E(ELEC)=49.920 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=5.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14970.735 E(kin)=3127.113 temperature=176.140 | | Etotal =-18097.848 grad(E)=20.994 E(BOND)=1421.774 E(ANGL)=950.800 | | E(DIHE)=2845.267 E(IMPR)=211.104 E(VDW )=1415.747 E(ELEC)=-25015.445 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=63.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.760 E(kin)=30.844 temperature=1.737 | | Etotal =121.798 grad(E)=0.330 E(BOND)=20.312 E(ANGL)=31.968 | | E(DIHE)=7.714 E(IMPR)=7.538 E(VDW )=89.835 E(ELEC)=165.416 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=4.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15080.192 E(kin)=3087.158 temperature=173.889 | | Etotal =-18167.349 grad(E)=20.898 E(BOND)=1432.230 E(ANGL)=912.470 | | E(DIHE)=2839.183 E(IMPR)=216.976 E(VDW )=1474.792 E(ELEC)=-25118.454 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=67.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15076.110 E(kin)=3106.896 temperature=175.001 | | Etotal =-18183.006 grad(E)=20.847 E(BOND)=1413.058 E(ANGL)=923.144 | | E(DIHE)=2844.391 E(IMPR)=208.906 E(VDW )=1468.626 E(ELEC)=-25108.009 | | E(HARM)=0.000 E(CDIH)=7.999 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.641 E(kin)=18.575 temperature=1.046 | | Etotal =21.253 grad(E)=0.176 E(BOND)=16.011 E(ANGL)=15.037 | | E(DIHE)=4.492 E(IMPR)=6.035 E(VDW )=24.708 E(ELEC)=37.894 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14997.079 E(kin)=3122.059 temperature=175.855 | | Etotal =-18119.138 grad(E)=20.957 E(BOND)=1419.595 E(ANGL)=943.886 | | E(DIHE)=2845.048 E(IMPR)=210.555 E(VDW )=1428.967 E(ELEC)=-25038.586 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=62.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.292 E(kin)=29.604 temperature=1.668 | | Etotal =112.244 grad(E)=0.306 E(BOND)=19.692 E(ANGL)=31.087 | | E(DIHE)=7.058 E(IMPR)=7.254 E(VDW )=82.034 E(ELEC)=149.958 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.00878 -0.00035 -0.02056 ang. mom. [amu A/ps] : 152629.70776 68506.55274-159630.79847 kin. ener. [Kcal/mol] : 0.17782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-15475.121 E(kin)=2659.861 temperature=149.821 | | Etotal =-18134.981 grad(E)=21.077 E(BOND)=1421.668 E(ANGL)=945.260 | | E(DIHE)=2839.183 E(IMPR)=227.117 E(VDW )=1474.792 E(ELEC)=-25118.454 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=67.492 | | 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 772075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15981.568 E(kin)=2660.205 temperature=149.841 | | Etotal =-18641.773 grad(E)=19.538 E(BOND)=1346.072 E(ANGL)=818.523 | | E(DIHE)=2840.104 E(IMPR)=191.383 E(VDW )=1428.643 E(ELEC)=-25337.241 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=63.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15790.508 E(kin)=2724.492 temperature=153.462 | | Etotal =-18515.000 grad(E)=19.695 E(BOND)=1345.669 E(ANGL)=842.649 | | E(DIHE)=2845.008 E(IMPR)=201.101 E(VDW )=1439.695 E(ELEC)=-25256.721 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=59.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.058 E(kin)=34.162 temperature=1.924 | | Etotal =126.702 grad(E)=0.362 E(BOND)=19.771 E(ANGL)=27.826 | | E(DIHE)=3.987 E(IMPR)=7.820 E(VDW )=10.838 E(ELEC)=78.130 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16074.518 E(kin)=2638.017 temperature=148.591 | | Etotal =-18712.535 grad(E)=19.255 E(BOND)=1340.836 E(ANGL)=838.795 | | E(DIHE)=2832.240 E(IMPR)=191.567 E(VDW )=1470.282 E(ELEC)=-25447.391 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=53.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16028.591 E(kin)=2673.405 temperature=150.584 | | Etotal =-18701.995 grad(E)=19.278 E(BOND)=1318.233 E(ANGL)=812.673 | | E(DIHE)=2837.291 E(IMPR)=192.616 E(VDW )=1458.064 E(ELEC)=-25395.675 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=64.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.630 E(kin)=19.266 temperature=1.085 | | Etotal =33.628 grad(E)=0.165 E(BOND)=13.823 E(ANGL)=17.064 | | E(DIHE)=2.656 E(IMPR)=5.155 E(VDW )=15.857 E(ELEC)=38.946 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=3.880 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15909.549 E(kin)=2698.948 temperature=152.023 | | Etotal =-18608.497 grad(E)=19.486 E(BOND)=1331.951 E(ANGL)=827.661 | | E(DIHE)=2841.150 E(IMPR)=196.859 E(VDW )=1448.879 E(ELEC)=-25326.198 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=62.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.774 E(kin)=37.704 temperature=2.124 | | Etotal =131.658 grad(E)=0.350 E(BOND)=21.890 E(ANGL)=27.520 | | E(DIHE)=5.135 E(IMPR)=7.866 E(VDW )=16.396 E(ELEC)=92.939 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16131.466 E(kin)=2673.083 temperature=150.566 | | Etotal =-18804.549 grad(E)=18.970 E(BOND)=1320.970 E(ANGL)=805.062 | | E(DIHE)=2831.034 E(IMPR)=192.162 E(VDW )=1507.351 E(ELEC)=-25532.524 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=62.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16102.622 E(kin)=2670.690 temperature=150.431 | | Etotal =-18773.312 grad(E)=19.144 E(BOND)=1318.637 E(ANGL)=823.315 | | E(DIHE)=2837.391 E(IMPR)=187.522 E(VDW )=1465.309 E(ELEC)=-25475.601 | | E(HARM)=0.000 E(CDIH)=10.523 E(NCS )=0.000 E(NOE )=59.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.621 E(kin)=14.046 temperature=0.791 | | Etotal =29.730 grad(E)=0.139 E(BOND)=20.178 E(ANGL)=13.610 | | E(DIHE)=4.444 E(IMPR)=6.122 E(VDW )=16.608 E(ELEC)=38.015 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15973.907 E(kin)=2689.529 temperature=151.492 | | Etotal =-18663.436 grad(E)=19.372 E(BOND)=1327.513 E(ANGL)=826.212 | | E(DIHE)=2839.897 E(IMPR)=193.746 E(VDW )=1454.356 E(ELEC)=-25375.999 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=61.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.199 E(kin)=34.510 temperature=1.944 | | Etotal =133.742 grad(E)=0.338 E(BOND)=22.238 E(ANGL)=23.893 | | E(DIHE)=5.225 E(IMPR)=8.550 E(VDW )=18.197 E(ELEC)=105.832 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16120.867 E(kin)=2643.256 temperature=148.886 | | Etotal =-18764.123 grad(E)=19.156 E(BOND)=1314.167 E(ANGL)=832.190 | | E(DIHE)=2841.740 E(IMPR)=189.686 E(VDW )=1498.334 E(ELEC)=-25518.675 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=70.329 | | 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)=-16116.495 E(kin)=2661.213 temperature=149.897 | | Etotal =-18777.708 grad(E)=19.099 E(BOND)=1306.984 E(ANGL)=819.426 | | E(DIHE)=2834.420 E(IMPR)=195.455 E(VDW )=1521.115 E(ELEC)=-25526.107 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=62.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.338 E(kin)=15.871 temperature=0.894 | | Etotal =17.708 grad(E)=0.144 E(BOND)=17.020 E(ANGL)=12.149 | | E(DIHE)=5.462 E(IMPR)=5.991 E(VDW )=19.955 E(ELEC)=16.372 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=3.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16009.554 E(kin)=2682.450 temperature=151.094 | | Etotal =-18692.004 grad(E)=19.304 E(BOND)=1322.381 E(ANGL)=824.516 | | E(DIHE)=2838.528 E(IMPR)=194.174 E(VDW )=1471.046 E(ELEC)=-25413.526 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=61.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.752 E(kin)=33.265 temperature=1.874 | | Etotal =126.262 grad(E)=0.324 E(BOND)=22.855 E(ANGL)=21.764 | | E(DIHE)=5.793 E(IMPR)=8.022 E(VDW )=34.403 E(ELEC)=112.660 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.00871 -0.00934 -0.01319 ang. mom. [amu A/ps] : 4732.37967 -48473.70946 23249.94768 kin. ener. [Kcal/mol] : 0.11993 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-16542.818 E(kin)=2184.278 temperature=123.033 | | Etotal =-18727.096 grad(E)=19.339 E(BOND)=1314.167 E(ANGL)=862.984 | | E(DIHE)=2841.740 E(IMPR)=195.920 E(VDW )=1498.334 E(ELEC)=-25518.675 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=70.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16981.535 E(kin)=2273.453 temperature=128.056 | | Etotal =-19254.988 grad(E)=17.797 E(BOND)=1241.801 E(ANGL)=696.364 | | E(DIHE)=2833.565 E(IMPR)=172.802 E(VDW )=1537.676 E(ELEC)=-25806.021 | | E(HARM)=0.000 E(CDIH)=8.324 E(NCS )=0.000 E(NOE )=60.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16802.391 E(kin)=2274.326 temperature=128.105 | | Etotal =-19076.717 grad(E)=18.242 E(BOND)=1241.303 E(ANGL)=765.037 | | E(DIHE)=2838.070 E(IMPR)=181.110 E(VDW )=1477.011 E(ELEC)=-25648.711 | | E(HARM)=0.000 E(CDIH)=9.383 E(NCS )=0.000 E(NOE )=60.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.323 E(kin)=29.232 temperature=1.647 | | Etotal =117.401 grad(E)=0.319 E(BOND)=30.737 E(ANGL)=37.125 | | E(DIHE)=5.012 E(IMPR)=6.977 E(VDW )=32.205 E(ELEC)=83.641 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=2.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17097.147 E(kin)=2223.440 temperature=125.239 | | Etotal =-19320.587 grad(E)=17.611 E(BOND)=1235.175 E(ANGL)=695.802 | | E(DIHE)=2832.253 E(IMPR)=176.495 E(VDW )=1586.977 E(ELEC)=-25912.909 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=56.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17055.505 E(kin)=2231.954 temperature=125.719 | | Etotal =-19287.459 grad(E)=17.766 E(BOND)=1225.324 E(ANGL)=722.260 | | E(DIHE)=2836.303 E(IMPR)=171.770 E(VDW )=1585.328 E(ELEC)=-25897.688 | | E(HARM)=0.000 E(CDIH)=8.971 E(NCS )=0.000 E(NOE )=60.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.221 E(kin)=15.957 temperature=0.899 | | Etotal =26.226 grad(E)=0.132 E(BOND)=20.645 E(ANGL)=13.449 | | E(DIHE)=4.039 E(IMPR)=6.570 E(VDW )=19.787 E(ELEC)=36.005 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=5.154 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16928.948 E(kin)=2253.140 temperature=126.912 | | Etotal =-19182.088 grad(E)=18.004 E(BOND)=1233.314 E(ANGL)=743.649 | | E(DIHE)=2837.187 E(IMPR)=176.440 E(VDW )=1531.169 E(ELEC)=-25773.199 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=60.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.067 E(kin)=31.677 temperature=1.784 | | Etotal =135.419 grad(E)=0.341 E(BOND)=27.374 E(ANGL)=35.172 | | E(DIHE)=4.637 E(IMPR)=8.230 E(VDW )=60.394 E(ELEC)=140.155 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17082.036 E(kin)=2219.271 temperature=125.004 | | Etotal =-19301.307 grad(E)=17.809 E(BOND)=1237.001 E(ANGL)=705.463 | | E(DIHE)=2839.058 E(IMPR)=177.287 E(VDW )=1599.477 E(ELEC)=-25935.354 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=66.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17091.387 E(kin)=2217.458 temperature=124.902 | | Etotal =-19308.845 grad(E)=17.691 E(BOND)=1217.034 E(ANGL)=718.490 | | E(DIHE)=2837.211 E(IMPR)=169.326 E(VDW )=1581.751 E(ELEC)=-25902.822 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=62.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.957 E(kin)=13.187 temperature=0.743 | | Etotal =14.480 grad(E)=0.102 E(BOND)=17.416 E(ANGL)=12.988 | | E(DIHE)=3.293 E(IMPR)=6.616 E(VDW )=21.604 E(ELEC)=23.141 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=2.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16983.094 E(kin)=2241.246 temperature=126.242 | | Etotal =-19224.340 grad(E)=17.900 E(BOND)=1227.887 E(ANGL)=735.262 | | E(DIHE)=2837.195 E(IMPR)=174.069 E(VDW )=1548.030 E(ELEC)=-25816.407 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=60.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.841 E(kin)=31.778 temperature=1.790 | | Etotal =125.960 grad(E)=0.321 E(BOND)=25.682 E(ANGL)=31.962 | | E(DIHE)=4.236 E(IMPR)=8.425 E(VDW )=56.176 E(ELEC)=130.414 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17082.493 E(kin)=2219.412 temperature=125.012 | | Etotal =-19301.905 grad(E)=17.722 E(BOND)=1255.968 E(ANGL)=729.443 | | E(DIHE)=2845.503 E(IMPR)=162.706 E(VDW )=1591.011 E(ELEC)=-25948.004 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=54.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17093.585 E(kin)=2219.145 temperature=124.997 | | Etotal =-19312.730 grad(E)=17.688 E(BOND)=1216.351 E(ANGL)=717.629 | | E(DIHE)=2840.997 E(IMPR)=168.562 E(VDW )=1591.184 E(ELEC)=-25913.660 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=57.781 | | 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)=7.348 E(kin)=11.958 temperature=0.674 | | Etotal =13.167 grad(E)=0.086 E(BOND)=20.285 E(ANGL)=10.991 | | E(DIHE)=3.623 E(IMPR)=5.905 E(VDW )=7.524 E(ELEC)=20.849 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=3.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17010.717 E(kin)=2235.721 temperature=125.931 | | Etotal =-19246.438 grad(E)=17.847 E(BOND)=1225.003 E(ANGL)=730.854 | | E(DIHE)=2838.145 E(IMPR)=172.692 E(VDW )=1558.818 E(ELEC)=-25840.720 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=60.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.166 E(kin)=29.744 temperature=1.675 | | Etotal =115.792 grad(E)=0.296 E(BOND)=24.950 E(ANGL)=29.235 | | E(DIHE)=4.410 E(IMPR)=8.224 E(VDW )=52.251 E(ELEC)=120.988 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=4.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.01336 -0.00792 -0.00056 ang. mom. [amu A/ps] : 77819.82847 -31833.35542 -52964.83193 kin. ener. [Kcal/mol] : 0.08601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-17501.179 E(kin)=1777.775 temperature=100.136 | | Etotal =-19278.954 grad(E)=17.847 E(BOND)=1255.968 E(ANGL)=752.394 | | E(DIHE)=2845.503 E(IMPR)=162.706 E(VDW )=1591.011 E(ELEC)=-25948.004 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=54.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17971.475 E(kin)=1806.099 temperature=101.732 | | Etotal =-19777.575 grad(E)=15.977 E(BOND)=1130.642 E(ANGL)=621.183 | | E(DIHE)=2830.274 E(IMPR)=167.713 E(VDW )=1560.423 E(ELEC)=-26153.787 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=56.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17799.632 E(kin)=1832.848 temperature=103.238 | | Etotal =-19632.480 grad(E)=16.424 E(BOND)=1136.601 E(ANGL)=649.508 | | E(DIHE)=2836.927 E(IMPR)=159.322 E(VDW )=1537.220 E(ELEC)=-26017.809 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=58.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.237 E(kin)=33.622 temperature=1.894 | | Etotal =115.748 grad(E)=0.377 E(BOND)=23.781 E(ANGL)=28.362 | | E(DIHE)=3.774 E(IMPR)=6.540 E(VDW )=20.865 E(ELEC)=72.290 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18091.936 E(kin)=1787.149 temperature=100.664 | | Etotal =-19879.085 grad(E)=15.649 E(BOND)=1133.664 E(ANGL)=592.446 | | E(DIHE)=2822.458 E(IMPR)=154.774 E(VDW )=1701.483 E(ELEC)=-26348.011 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=57.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18038.922 E(kin)=1789.418 temperature=100.792 | | Etotal =-19828.339 grad(E)=15.922 E(BOND)=1120.376 E(ANGL)=625.509 | | E(DIHE)=2832.017 E(IMPR)=149.034 E(VDW )=1643.928 E(ELEC)=-26263.319 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=56.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.487 E(kin)=12.164 temperature=0.685 | | Etotal =36.332 grad(E)=0.195 E(BOND)=20.713 E(ANGL)=14.058 | | E(DIHE)=4.043 E(IMPR)=6.137 E(VDW )=37.367 E(ELEC)=73.401 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17919.277 E(kin)=1811.133 temperature=102.015 | | Etotal =-19730.410 grad(E)=16.173 E(BOND)=1128.488 E(ANGL)=637.509 | | E(DIHE)=2834.472 E(IMPR)=154.178 E(VDW )=1590.574 E(ELEC)=-26140.564 | | E(HARM)=0.000 E(CDIH)=7.468 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.970 E(kin)=33.328 temperature=1.877 | | Etotal =130.189 grad(E)=0.391 E(BOND)=23.730 E(ANGL)=25.397 | | E(DIHE)=4.618 E(IMPR)=8.166 E(VDW )=61.339 E(ELEC)=142.743 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18089.371 E(kin)=1780.437 temperature=100.286 | | Etotal =-19869.807 grad(E)=15.684 E(BOND)=1107.322 E(ANGL)=605.550 | | E(DIHE)=2827.186 E(IMPR)=155.317 E(VDW )=1675.000 E(ELEC)=-26302.755 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=54.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18104.046 E(kin)=1774.813 temperature=99.969 | | Etotal =-19878.859 grad(E)=15.768 E(BOND)=1110.571 E(ANGL)=615.235 | | E(DIHE)=2826.204 E(IMPR)=150.287 E(VDW )=1696.440 E(ELEC)=-26346.049 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=59.996 | | 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)=9.203 E(kin)=13.203 temperature=0.744 | | Etotal =15.939 grad(E)=0.152 E(BOND)=18.299 E(ANGL)=9.336 | | E(DIHE)=4.586 E(IMPR)=5.394 E(VDW )=14.786 E(ELEC)=32.762 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17980.866 E(kin)=1799.026 temperature=101.333 | | Etotal =-19779.893 grad(E)=16.038 E(BOND)=1122.516 E(ANGL)=630.084 | | E(DIHE)=2831.716 E(IMPR)=152.881 E(VDW )=1625.863 E(ELEC)=-26209.059 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=58.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.728 E(kin)=33.042 temperature=1.861 | | Etotal =127.598 grad(E)=0.382 E(BOND)=23.630 E(ANGL)=23.860 | | E(DIHE)=6.034 E(IMPR)=7.584 E(VDW )=71.216 E(ELEC)=152.724 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.398 | | 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 785741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18115.292 E(kin)=1746.842 temperature=98.394 | | Etotal =-19862.134 grad(E)=15.753 E(BOND)=1116.881 E(ANGL)=636.207 | | E(DIHE)=2830.512 E(IMPR)=146.741 E(VDW )=1637.610 E(ELEC)=-26300.630 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=64.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18099.590 E(kin)=1777.917 temperature=100.144 | | Etotal =-19877.507 grad(E)=15.772 E(BOND)=1112.625 E(ANGL)=621.502 | | E(DIHE)=2826.005 E(IMPR)=148.758 E(VDW )=1683.959 E(ELEC)=-26336.688 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=59.020 | | 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)=9.751 E(kin)=11.355 temperature=0.640 | | Etotal =13.865 grad(E)=0.102 E(BOND)=22.013 E(ANGL)=15.267 | | E(DIHE)=3.687 E(IMPR)=4.796 E(VDW )=25.210 E(ELEC)=26.581 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=2.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18010.547 E(kin)=1793.749 temperature=101.036 | | Etotal =-19804.296 grad(E)=15.971 E(BOND)=1120.043 E(ANGL)=627.938 | | E(DIHE)=2830.288 E(IMPR)=151.850 E(VDW )=1640.387 E(ELEC)=-26240.966 | | E(HARM)=0.000 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=58.487 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.413 E(kin)=30.571 temperature=1.722 | | Etotal =118.514 grad(E)=0.354 E(BOND)=23.627 E(ANGL)=22.340 | | E(DIHE)=6.068 E(IMPR)=7.216 E(VDW )=67.791 E(ELEC)=143.960 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.00743 -0.01907 0.02737 ang. mom. [amu A/ps] : -77341.81848-106827.25681 -7296.82961 kin. ener. [Kcal/mol] : 0.41570 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-18557.517 E(kin)=1304.617 temperature=73.485 | | Etotal =-19862.134 grad(E)=15.753 E(BOND)=1116.881 E(ANGL)=636.207 | | E(DIHE)=2830.512 E(IMPR)=146.741 E(VDW )=1637.610 E(ELEC)=-26300.630 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=64.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19028.052 E(kin)=1339.973 temperature=75.476 | | Etotal =-20368.025 grad(E)=13.823 E(BOND)=1010.575 E(ANGL)=519.894 | | E(DIHE)=2825.126 E(IMPR)=126.979 E(VDW )=1677.792 E(ELEC)=-26589.322 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=53.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18853.767 E(kin)=1389.385 temperature=78.260 | | Etotal =-20243.152 grad(E)=14.113 E(BOND)=1028.729 E(ANGL)=543.153 | | E(DIHE)=2820.778 E(IMPR)=135.103 E(VDW )=1654.427 E(ELEC)=-26489.680 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=57.240 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.622 E(kin)=34.718 temperature=1.956 | | Etotal =117.030 grad(E)=0.471 E(BOND)=24.409 E(ANGL)=28.044 | | E(DIHE)=3.767 E(IMPR)=5.483 E(VDW )=20.632 E(ELEC)=89.454 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19100.231 E(kin)=1324.019 temperature=74.578 | | Etotal =-20424.250 grad(E)=13.399 E(BOND)=1015.331 E(ANGL)=500.619 | | E(DIHE)=2825.509 E(IMPR)=130.498 E(VDW )=1788.108 E(ELEC)=-26751.102 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=59.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19068.104 E(kin)=1339.502 temperature=75.450 | | Etotal =-20407.606 grad(E)=13.604 E(BOND)=1010.204 E(ANGL)=512.937 | | E(DIHE)=2827.197 E(IMPR)=131.424 E(VDW )=1744.471 E(ELEC)=-26701.199 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=59.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.303 E(kin)=14.226 temperature=0.801 | | Etotal =27.557 grad(E)=0.230 E(BOND)=13.912 E(ANGL)=14.784 | | E(DIHE)=3.191 E(IMPR)=3.931 E(VDW )=35.723 E(ELEC)=60.519 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=1.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18960.935 E(kin)=1364.444 temperature=76.855 | | Etotal =-20325.379 grad(E)=13.858 E(BOND)=1019.467 E(ANGL)=528.045 | | E(DIHE)=2823.987 E(IMPR)=133.263 E(VDW )=1699.449 E(ELEC)=-26595.439 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=58.453 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.242 E(kin)=36.414 temperature=2.051 | | Etotal =118.275 grad(E)=0.450 E(BOND)=21.920 E(ANGL)=27.033 | | E(DIHE)=4.742 E(IMPR)=5.113 E(VDW )=53.646 E(ELEC)=130.451 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=2.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19088.563 E(kin)=1342.325 temperature=75.609 | | Etotal =-20430.888 grad(E)=13.451 E(BOND)=1019.934 E(ANGL)=512.473 | | E(DIHE)=2827.006 E(IMPR)=135.214 E(VDW )=1803.692 E(ELEC)=-26791.283 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=53.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19094.960 E(kin)=1330.641 temperature=74.951 | | Etotal =-20425.602 grad(E)=13.542 E(BOND)=1011.776 E(ANGL)=517.876 | | E(DIHE)=2826.528 E(IMPR)=129.456 E(VDW )=1801.182 E(ELEC)=-26773.795 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=55.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.067 E(kin)=9.817 temperature=0.553 | | Etotal =10.213 grad(E)=0.142 E(BOND)=12.892 E(ANGL)=8.931 | | E(DIHE)=2.574 E(IMPR)=3.633 E(VDW )=10.948 E(ELEC)=18.582 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=1.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19005.610 E(kin)=1353.176 temperature=76.220 | | Etotal =-20358.786 grad(E)=13.753 E(BOND)=1016.903 E(ANGL)=524.655 | | E(DIHE)=2824.834 E(IMPR)=131.994 E(VDW )=1733.360 E(ELEC)=-26654.891 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=57.453 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.548 E(kin)=34.205 temperature=1.927 | | Etotal =107.670 grad(E)=0.405 E(BOND)=19.720 E(ANGL)=23.168 | | E(DIHE)=4.317 E(IMPR)=5.005 E(VDW )=65.257 E(ELEC)=136.122 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19097.511 E(kin)=1332.547 temperature=75.058 | | Etotal =-20430.057 grad(E)=13.631 E(BOND)=1030.741 E(ANGL)=534.535 | | E(DIHE)=2829.978 E(IMPR)=118.858 E(VDW )=1734.832 E(ELEC)=-26742.133 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19096.639 E(kin)=1332.657 temperature=75.064 | | Etotal =-20429.296 grad(E)=13.548 E(BOND)=1010.408 E(ANGL)=519.578 | | E(DIHE)=2827.139 E(IMPR)=125.992 E(VDW )=1758.966 E(ELEC)=-26735.699 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=57.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.534 E(kin)=8.598 temperature=0.484 | | Etotal =8.904 grad(E)=0.109 E(BOND)=14.258 E(ANGL)=8.610 | | E(DIHE)=2.508 E(IMPR)=4.576 E(VDW )=15.612 E(ELEC)=19.524 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=2.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19028.367 E(kin)=1348.046 temperature=75.931 | | Etotal =-20376.414 grad(E)=13.702 E(BOND)=1015.279 E(ANGL)=523.386 | | E(DIHE)=2825.410 E(IMPR)=130.494 E(VDW )=1739.761 E(ELEC)=-26675.093 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=57.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.671 E(kin)=31.224 temperature=1.759 | | Etotal =98.217 grad(E)=0.366 E(BOND)=18.718 E(ANGL)=20.638 | | E(DIHE)=4.068 E(IMPR)=5.548 E(VDW )=58.118 E(ELEC)=123.355 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.700 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : -0.01043 -0.00129 -0.02691 ang. mom. [amu A/ps] : 61088.75363 -85584.61666 35606.03759 kin. ener. [Kcal/mol] : 0.29703 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-19556.332 E(kin)=873.725 temperature=49.214 | | Etotal =-20430.057 grad(E)=13.631 E(BOND)=1030.741 E(ANGL)=534.535 | | E(DIHE)=2829.978 E(IMPR)=118.858 E(VDW )=1734.832 E(ELEC)=-26742.133 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20010.282 E(kin)=904.980 temperature=50.975 | | Etotal =-20915.262 grad(E)=11.216 E(BOND)=926.316 E(ANGL)=433.994 | | E(DIHE)=2821.520 E(IMPR)=107.207 E(VDW )=1811.729 E(ELEC)=-27077.051 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=55.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19841.112 E(kin)=943.212 temperature=53.128 | | Etotal =-20784.324 grad(E)=11.726 E(BOND)=921.591 E(ANGL)=447.468 | | E(DIHE)=2824.626 E(IMPR)=108.957 E(VDW )=1736.839 E(ELEC)=-26884.679 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=54.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.204 E(kin)=32.134 temperature=1.810 | | Etotal =119.274 grad(E)=0.514 E(BOND)=19.455 E(ANGL)=19.850 | | E(DIHE)=2.528 E(IMPR)=5.245 E(VDW )=29.690 E(ELEC)=109.874 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20082.953 E(kin)=887.457 temperature=49.988 | | Etotal =-20970.410 grad(E)=11.082 E(BOND)=918.194 E(ANGL)=413.606 | | E(DIHE)=2819.076 E(IMPR)=107.508 E(VDW )=1873.535 E(ELEC)=-27164.330 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=56.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20048.933 E(kin)=896.112 temperature=50.475 | | Etotal =-20945.045 grad(E)=11.127 E(BOND)=911.017 E(ANGL)=421.149 | | E(DIHE)=2820.725 E(IMPR)=105.325 E(VDW )=1875.819 E(ELEC)=-27141.749 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=56.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.939 E(kin)=10.439 temperature=0.588 | | Etotal =21.620 grad(E)=0.165 E(BOND)=15.637 E(ANGL)=7.190 | | E(DIHE)=1.534 E(IMPR)=2.847 E(VDW )=20.093 E(ELEC)=35.139 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=1.185 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19945.023 E(kin)=919.662 temperature=51.802 | | Etotal =-20864.685 grad(E)=11.426 E(BOND)=916.304 E(ANGL)=434.308 | | E(DIHE)=2822.676 E(IMPR)=107.141 E(VDW )=1806.329 E(ELEC)=-27013.214 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=55.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.283 E(kin)=33.547 temperature=1.890 | | Etotal =117.493 grad(E)=0.485 E(BOND)=18.425 E(ANGL)=19.901 | | E(DIHE)=2.860 E(IMPR)=4.594 E(VDW )=73.969 E(ELEC)=152.233 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.723 | | 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 792287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20074.086 E(kin)=891.495 temperature=50.215 | | Etotal =-20965.581 grad(E)=11.018 E(BOND)=896.816 E(ANGL)=414.649 | | E(DIHE)=2820.325 E(IMPR)=97.528 E(VDW )=1870.118 E(ELEC)=-27125.951 | | E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=53.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20086.212 E(kin)=886.652 temperature=49.942 | | Etotal =-20972.864 grad(E)=11.015 E(BOND)=902.836 E(ANGL)=418.012 | | E(DIHE)=2819.673 E(IMPR)=98.767 E(VDW )=1871.888 E(ELEC)=-27146.378 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=55.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.551 E(kin)=8.207 temperature=0.462 | | Etotal =10.126 grad(E)=0.091 E(BOND)=15.186 E(ANGL)=6.113 | | E(DIHE)=1.208 E(IMPR)=3.010 E(VDW )=4.278 E(ELEC)=17.704 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19992.086 E(kin)=908.659 temperature=51.182 | | Etotal =-20900.744 grad(E)=11.289 E(BOND)=911.815 E(ANGL)=428.876 | | E(DIHE)=2821.675 E(IMPR)=104.350 E(VDW )=1828.182 E(ELEC)=-27057.602 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=55.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.057 E(kin)=31.857 temperature=1.794 | | Etotal =108.802 grad(E)=0.444 E(BOND)=18.534 E(ANGL)=18.317 | | E(DIHE)=2.818 E(IMPR)=5.716 E(VDW )=67.889 E(ELEC)=139.624 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20040.193 E(kin)=869.501 temperature=48.976 | | Etotal =-20909.693 grad(E)=11.342 E(BOND)=912.862 E(ANGL)=436.919 | | E(DIHE)=2818.475 E(IMPR)=99.056 E(VDW )=1801.560 E(ELEC)=-27043.359 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=60.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20062.840 E(kin)=883.238 temperature=49.750 | | Etotal =-20946.078 grad(E)=11.083 E(BOND)=906.219 E(ANGL)=421.866 | | E(DIHE)=2816.294 E(IMPR)=102.476 E(VDW )=1845.320 E(ELEC)=-27101.044 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=55.946 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.253 E(kin)=6.801 temperature=0.383 | | Etotal =14.115 grad(E)=0.105 E(BOND)=14.506 E(ANGL)=10.227 | | E(DIHE)=2.048 E(IMPR)=3.531 E(VDW )=20.995 E(ELEC)=29.098 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20009.774 E(kin)=902.303 temperature=50.824 | | Etotal =-20912.078 grad(E)=11.238 E(BOND)=910.416 E(ANGL)=427.124 | | E(DIHE)=2820.330 E(IMPR)=103.881 E(VDW )=1832.467 E(ELEC)=-27068.462 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=55.769 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.855 E(kin)=29.898 temperature=1.684 | | Etotal =96.507 grad(E)=0.398 E(BOND)=17.779 E(ANGL)=16.941 | | E(DIHE)=3.526 E(IMPR)=5.318 E(VDW )=60.182 E(ELEC)=123.234 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=2.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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 5956 SELRPN: 979 atoms have been selected out of 5956 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 5956 SELRPN: 979 atoms have been selected out of 5956 SELRPN: 979 atoms have been selected out of 5956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 SELRPN: 5956 atoms have been selected out of 5956 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 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 SELRPN: 10 atoms have been selected out of 5956 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 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 SELRPN: 7 atoms have been selected out of 5956 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 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 SELRPN: 12 atoms have been selected out of 5956 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 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 SELRPN: 5 atoms have been selected out of 5956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 119 atoms have been selected out of 5956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 SELRPN: 124 atoms have been selected out of 5956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5956 atoms have been selected out of 5956 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= 17868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 velocity [A/ps] : 0.00922 0.00816 -0.00688 ang. mom. [amu A/ps] : -43567.82067 -25803.97888 3913.91800 kin. ener. [Kcal/mol] : 0.07079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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)=-20461.913 E(kin)=447.780 temperature=25.222 | | Etotal =-20909.693 grad(E)=11.342 E(BOND)=912.862 E(ANGL)=436.919 | | E(DIHE)=2818.475 E(IMPR)=99.056 E(VDW )=1801.560 E(ELEC)=-27043.359 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=60.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20961.881 E(kin)=461.845 temperature=26.014 | | Etotal =-21423.726 grad(E)=7.869 E(BOND)=799.980 E(ANGL)=325.786 | | E(DIHE)=2810.403 E(IMPR)=80.045 E(VDW )=1900.663 E(ELEC)=-27401.575 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=54.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20782.634 E(kin)=504.750 temperature=28.431 | | Etotal =-21287.384 grad(E)=8.584 E(BOND)=820.114 E(ANGL)=348.874 | | E(DIHE)=2812.759 E(IMPR)=85.684 E(VDW )=1834.227 E(ELEC)=-27250.939 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=56.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.783 E(kin)=35.136 temperature=1.979 | | Etotal =124.461 grad(E)=0.750 E(BOND)=18.662 E(ANGL)=24.792 | | E(DIHE)=2.439 E(IMPR)=4.274 E(VDW )=38.510 E(ELEC)=117.752 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.349 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21022.641 E(kin)=444.303 temperature=25.026 | | Etotal =-21466.944 grad(E)=7.530 E(BOND)=816.315 E(ANGL)=316.779 | | E(DIHE)=2810.702 E(IMPR)=79.974 E(VDW )=1951.376 E(ELEC)=-27502.701 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=55.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20998.076 E(kin)=450.757 temperature=25.390 | | Etotal =-21448.833 grad(E)=7.717 E(BOND)=801.275 E(ANGL)=322.618 | | E(DIHE)=2811.404 E(IMPR)=80.138 E(VDW )=1935.253 E(ELEC)=-27459.477 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=54.104 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.406 E(kin)=9.070 temperature=0.511 | | Etotal =16.821 grad(E)=0.261 E(BOND)=8.661 E(ANGL)=6.919 | | E(DIHE)=1.860 E(IMPR)=1.852 E(VDW )=11.059 E(ELEC)=23.884 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=1.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20890.355 E(kin)=477.753 temperature=26.910 | | Etotal =-21368.109 grad(E)=8.151 E(BOND)=810.694 E(ANGL)=335.746 | | E(DIHE)=2812.081 E(IMPR)=82.911 E(VDW )=1884.740 E(ELEC)=-27355.208 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=55.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.002 E(kin)=37.245 temperature=2.098 | | Etotal =120.013 grad(E)=0.710 E(BOND)=17.331 E(ANGL)=22.441 | | E(DIHE)=2.273 E(IMPR)=4.305 E(VDW )=57.916 E(ELEC)=134.499 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21015.757 E(kin)=448.405 temperature=25.257 | | Etotal =-21464.162 grad(E)=7.535 E(BOND)=802.423 E(ANGL)=321.726 | | E(DIHE)=2815.558 E(IMPR)=82.702 E(VDW )=1912.550 E(ELEC)=-27455.376 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=51.514 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21022.259 E(kin)=443.124 temperature=24.960 | | Etotal =-21465.382 grad(E)=7.619 E(BOND)=802.467 E(ANGL)=322.668 | | E(DIHE)=2813.264 E(IMPR)=80.216 E(VDW )=1943.450 E(ELEC)=-27486.556 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=53.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.089 E(kin)=6.643 temperature=0.374 | | Etotal =7.464 grad(E)=0.158 E(BOND)=6.267 E(ANGL)=4.532 | | E(DIHE)=1.469 E(IMPR)=1.703 E(VDW )=12.225 E(ELEC)=17.040 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20934.323 E(kin)=466.210 temperature=26.260 | | Etotal =-21400.533 grad(E)=7.973 E(BOND)=807.952 E(ANGL)=331.386 | | E(DIHE)=2812.475 E(IMPR)=82.013 E(VDW )=1904.310 E(ELEC)=-27398.991 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=54.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.556 E(kin)=34.728 temperature=1.956 | | Etotal =108.275 grad(E)=0.638 E(BOND)=15.112 E(ANGL)=19.508 | | E(DIHE)=2.115 E(IMPR)=3.865 E(VDW )=55.244 E(ELEC)=126.454 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=1.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20983.471 E(kin)=433.278 temperature=24.405 | | Etotal =-21416.749 grad(E)=7.969 E(BOND)=815.436 E(ANGL)=334.974 | | E(DIHE)=2815.831 E(IMPR)=84.260 E(VDW )=1890.421 E(ELEC)=-27417.688 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=54.622 | | 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)=-21000.891 E(kin)=439.714 temperature=24.768 | | Etotal =-21440.605 grad(E)=7.713 E(BOND)=798.749 E(ANGL)=326.293 | | E(DIHE)=2816.963 E(IMPR)=81.487 E(VDW )=1889.011 E(ELEC)=-27413.136 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=54.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.936 E(kin)=4.721 temperature=0.266 | | Etotal =10.628 grad(E)=0.125 E(BOND)=6.779 E(ANGL)=4.583 | | E(DIHE)=1.207 E(IMPR)=1.782 E(VDW )=7.864 E(ELEC)=14.084 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20950.965 E(kin)=459.586 temperature=25.887 | | Etotal =-21410.551 grad(E)=7.908 E(BOND)=805.651 E(ANGL)=330.113 | | E(DIHE)=2813.597 E(IMPR)=81.881 E(VDW )=1900.485 E(ELEC)=-27402.527 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=54.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.329 E(kin)=32.276 temperature=1.818 | | Etotal =95.508 grad(E)=0.567 E(BOND)=14.095 E(ANGL)=17.192 | | E(DIHE)=2.738 E(IMPR)=3.471 E(VDW )=48.459 E(ELEC)=109.910 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.77480 -19.89325 -18.82418 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= 17868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21416.749 grad(E)=7.969 E(BOND)=815.436 E(ANGL)=334.974 | | E(DIHE)=2815.831 E(IMPR)=84.260 E(VDW )=1890.421 E(ELEC)=-27417.688 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=54.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21424.599 grad(E)=7.733 E(BOND)=811.692 E(ANGL)=331.567 | | E(DIHE)=2815.768 E(IMPR)=83.612 E(VDW )=1890.279 E(ELEC)=-27417.496 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=54.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21484.577 grad(E)=5.752 E(BOND)=782.002 E(ANGL)=305.968 | | E(DIHE)=2815.234 E(IMPR)=79.243 E(VDW )=1889.079 E(ELEC)=-27415.764 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=54.469 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21550.617 grad(E)=4.457 E(BOND)=738.411 E(ANGL)=282.153 | | E(DIHE)=2814.152 E(IMPR)=80.260 E(VDW )=1886.598 E(ELEC)=-27411.235 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=54.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21570.576 grad(E)=6.996 E(BOND)=714.336 E(ANGL)=273.638 | | E(DIHE)=2813.707 E(IMPR)=94.117 E(VDW )=1883.935 E(ELEC)=-27409.298 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=54.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21578.102 grad(E)=4.334 E(BOND)=720.268 E(ANGL)=275.858 | | E(DIHE)=2813.833 E(IMPR)=78.110 E(VDW )=1884.799 E(ELEC)=-27409.962 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=54.054 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.612 grad(E)=2.349 E(BOND)=706.144 E(ANGL)=265.688 | | E(DIHE)=2813.903 E(IMPR)=71.125 E(VDW )=1882.442 E(ELEC)=-27409.957 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=53.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21614.672 grad(E)=2.795 E(BOND)=704.900 E(ANGL)=263.473 | | E(DIHE)=2813.973 E(IMPR)=72.260 E(VDW )=1881.582 E(ELEC)=-27409.960 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=53.969 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.739 grad(E)=2.860 E(BOND)=701.760 E(ANGL)=259.903 | | E(DIHE)=2813.869 E(IMPR)=70.258 E(VDW )=1879.025 E(ELEC)=-27412.320 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=53.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21628.819 grad(E)=2.653 E(BOND)=701.811 E(ANGL)=260.032 | | E(DIHE)=2813.869 E(IMPR)=69.641 E(VDW )=1879.197 E(ELEC)=-27412.154 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=53.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.719 grad(E)=2.848 E(BOND)=698.352 E(ANGL)=257.116 | | E(DIHE)=2813.516 E(IMPR)=70.463 E(VDW )=1875.919 E(ELEC)=-27415.515 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=53.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.721 grad(E)=2.881 E(BOND)=698.338 E(ANGL)=257.098 | | E(DIHE)=2813.512 E(IMPR)=70.577 E(VDW )=1875.881 E(ELEC)=-27415.555 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=53.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.576 grad(E)=1.732 E(BOND)=696.081 E(ANGL)=254.358 | | E(DIHE)=2813.175 E(IMPR)=66.195 E(VDW )=1872.198 E(ELEC)=-27419.789 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=53.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21662.660 grad(E)=2.164 E(BOND)=697.207 E(ANGL)=254.263 | | E(DIHE)=2813.038 E(IMPR)=67.030 E(VDW )=1870.103 E(ELEC)=-27422.414 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=53.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21678.022 grad(E)=1.839 E(BOND)=695.252 E(ANGL)=250.669 | | E(DIHE)=2813.244 E(IMPR)=66.580 E(VDW )=1866.164 E(ELEC)=-27428.048 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=53.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21679.551 grad(E)=2.460 E(BOND)=696.226 E(ANGL)=250.176 | | E(DIHE)=2813.367 E(IMPR)=68.336 E(VDW )=1864.616 E(ELEC)=-27430.461 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=53.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21695.323 grad(E)=3.011 E(BOND)=697.411 E(ANGL)=247.666 | | E(DIHE)=2813.719 E(IMPR)=69.757 E(VDW )=1859.686 E(ELEC)=-27441.482 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=52.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21695.393 grad(E)=2.820 E(BOND)=697.137 E(ANGL)=247.665 | | E(DIHE)=2813.692 E(IMPR)=69.024 E(VDW )=1859.958 E(ELEC)=-27440.801 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=52.974 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.252 grad(E)=2.531 E(BOND)=698.358 E(ANGL)=247.697 | | E(DIHE)=2813.364 E(IMPR)=69.086 E(VDW )=1856.059 E(ELEC)=-27453.356 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=52.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.252 grad(E)=2.533 E(BOND)=698.362 E(ANGL)=247.700 | | E(DIHE)=2813.364 E(IMPR)=69.094 E(VDW )=1856.056 E(ELEC)=-27453.367 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=52.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.830 grad(E)=2.532 E(BOND)=700.131 E(ANGL)=247.606 | | E(DIHE)=2813.337 E(IMPR)=68.242 E(VDW )=1853.618 E(ELEC)=-27464.185 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=52.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21723.833 grad(E)=2.491 E(BOND)=700.051 E(ANGL)=247.584 | | E(DIHE)=2813.336 E(IMPR)=68.131 E(VDW )=1853.651 E(ELEC)=-27464.009 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=52.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.998 grad(E)=2.577 E(BOND)=703.578 E(ANGL)=247.154 | | E(DIHE)=2813.190 E(IMPR)=68.250 E(VDW )=1851.772 E(ELEC)=-27473.502 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=52.850 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21732.988 grad(E)=1.839 E(BOND)=702.021 E(ANGL)=246.897 | | E(DIHE)=2813.217 E(IMPR)=66.361 E(VDW )=1852.160 E(ELEC)=-27471.157 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=52.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.552 grad(E)=1.362 E(BOND)=701.621 E(ANGL)=246.005 | | E(DIHE)=2813.049 E(IMPR)=64.909 E(VDW )=1851.398 E(ELEC)=-27474.130 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=52.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21740.275 grad(E)=1.800 E(BOND)=702.019 E(ANGL)=245.956 | | E(DIHE)=2812.983 E(IMPR)=65.521 E(VDW )=1851.102 E(ELEC)=-27475.495 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=52.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.416 grad(E)=2.374 E(BOND)=700.651 E(ANGL)=245.119 | | E(DIHE)=2812.908 E(IMPR)=66.368 E(VDW )=1850.461 E(ELEC)=-27479.559 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=52.867 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21746.506 grad(E)=2.111 E(BOND)=700.678 E(ANGL)=245.132 | | E(DIHE)=2812.914 E(IMPR)=65.748 E(VDW )=1850.513 E(ELEC)=-27479.124 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=52.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21755.323 grad(E)=1.346 E(BOND)=698.896 E(ANGL)=244.695 | | E(DIHE)=2812.660 E(IMPR)=63.952 E(VDW )=1850.199 E(ELEC)=-27483.325 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=52.786 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21757.158 grad(E)=1.747 E(BOND)=698.835 E(ANGL)=245.275 | | E(DIHE)=2812.514 E(IMPR)=64.745 E(VDW )=1850.154 E(ELEC)=-27486.293 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=52.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21766.360 grad(E)=1.140 E(BOND)=697.124 E(ANGL)=244.861 | | E(DIHE)=2812.033 E(IMPR)=63.820 E(VDW )=1850.486 E(ELEC)=-27492.272 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=52.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21767.029 grad(E)=1.413 E(BOND)=697.466 E(ANGL)=245.209 | | E(DIHE)=2811.885 E(IMPR)=64.466 E(VDW )=1850.707 E(ELEC)=-27494.370 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=52.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21772.090 grad(E)=1.998 E(BOND)=696.256 E(ANGL)=244.173 | | E(DIHE)=2812.617 E(IMPR)=64.701 E(VDW )=1851.081 E(ELEC)=-27498.398 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=52.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21772.338 grad(E)=1.624 E(BOND)=696.164 E(ANGL)=244.174 | | E(DIHE)=2812.480 E(IMPR)=64.044 E(VDW )=1850.988 E(ELEC)=-27497.685 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=52.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.406 grad(E)=2.305 E(BOND)=695.534 E(ANGL)=243.579 | | E(DIHE)=2812.764 E(IMPR)=65.305 E(VDW )=1851.497 E(ELEC)=-27501.514 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=52.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21776.071 grad(E)=1.547 E(BOND)=695.513 E(ANGL)=243.600 | | E(DIHE)=2812.675 E(IMPR)=63.757 E(VDW )=1851.320 E(ELEC)=-27500.380 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=52.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.352 grad(E)=1.105 E(BOND)=695.023 E(ANGL)=242.922 | | E(DIHE)=2812.478 E(IMPR)=63.028 E(VDW )=1851.794 E(ELEC)=-27504.102 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=52.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.758 grad(E)=1.557 E(BOND)=695.663 E(ANGL)=242.999 | | E(DIHE)=2812.277 E(IMPR)=63.926 E(VDW )=1852.557 E(ELEC)=-27508.798 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=52.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21787.709 grad(E)=2.630 E(BOND)=698.336 E(ANGL)=243.611 | | E(DIHE)=2811.990 E(IMPR)=66.264 E(VDW )=1854.509 E(ELEC)=-27520.538 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=53.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21788.930 grad(E)=1.695 E(BOND)=697.002 E(ANGL)=243.105 | | E(DIHE)=2812.063 E(IMPR)=63.869 E(VDW )=1853.803 E(ELEC)=-27516.712 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=53.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.107 grad(E)=1.509 E(BOND)=698.775 E(ANGL)=243.266 | | E(DIHE)=2811.860 E(IMPR)=63.664 E(VDW )=1855.285 E(ELEC)=-27525.297 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=53.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21794.107 grad(E)=1.510 E(BOND)=698.777 E(ANGL)=243.267 | | E(DIHE)=2811.860 E(IMPR)=63.667 E(VDW )=1855.287 E(ELEC)=-27525.305 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=53.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.046 grad(E)=1.212 E(BOND)=699.154 E(ANGL)=242.450 | | E(DIHE)=2811.611 E(IMPR)=63.704 E(VDW )=1856.521 E(ELEC)=-27530.997 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=53.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21799.254 grad(E)=1.468 E(BOND)=699.487 E(ANGL)=242.401 | | E(DIHE)=2811.556 E(IMPR)=64.303 E(VDW )=1856.863 E(ELEC)=-27532.423 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=53.558 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21803.151 grad(E)=1.735 E(BOND)=699.725 E(ANGL)=241.128 | | E(DIHE)=2811.231 E(IMPR)=65.068 E(VDW )=1858.616 E(ELEC)=-27537.521 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=53.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21803.312 grad(E)=1.427 E(BOND)=699.526 E(ANGL)=241.237 | | E(DIHE)=2811.281 E(IMPR)=64.429 E(VDW )=1858.304 E(ELEC)=-27536.679 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=53.702 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21807.649 grad(E)=1.202 E(BOND)=700.058 E(ANGL)=240.272 | | E(DIHE)=2810.991 E(IMPR)=63.430 E(VDW )=1859.919 E(ELEC)=-27540.884 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=53.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21807.727 grad(E)=1.369 E(BOND)=700.286 E(ANGL)=240.218 | | E(DIHE)=2810.951 E(IMPR)=63.595 E(VDW )=1860.185 E(ELEC)=-27541.527 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=53.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21810.116 grad(E)=1.936 E(BOND)=701.710 E(ANGL)=239.990 | | E(DIHE)=2810.563 E(IMPR)=64.334 E(VDW )=1862.108 E(ELEC)=-27547.332 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=53.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21810.608 grad(E)=1.310 E(BOND)=701.118 E(ANGL)=239.930 | | E(DIHE)=2810.671 E(IMPR)=63.269 E(VDW )=1861.522 E(ELEC)=-27545.640 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=53.784 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21814.274 grad(E)=0.865 E(BOND)=701.611 E(ANGL)=240.013 | | E(DIHE)=2810.370 E(IMPR)=62.520 E(VDW )=1862.825 E(ELEC)=-27550.109 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=53.765 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21814.931 grad(E)=1.142 E(BOND)=702.413 E(ANGL)=240.417 | | E(DIHE)=2810.194 E(IMPR)=62.795 E(VDW )=1863.709 E(ELEC)=-27552.956 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=53.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21819.350 grad(E)=0.915 E(BOND)=700.795 E(ANGL)=239.950 | | E(DIHE)=2810.111 E(IMPR)=62.613 E(VDW )=1865.512 E(ELEC)=-27556.790 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=53.737 | | E(COUP)=0.000 E(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 =-21819.949 grad(E)=1.261 E(BOND)=700.523 E(ANGL)=240.077 | | E(DIHE)=2810.080 E(IMPR)=63.182 E(VDW )=1866.529 E(ELEC)=-27558.803 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=53.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21821.376 grad(E)=2.299 E(BOND)=698.222 E(ANGL)=239.362 | | E(DIHE)=2809.863 E(IMPR)=66.102 E(VDW )=1869.502 E(ELEC)=-27562.885 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=53.720 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21822.874 grad(E)=1.232 E(BOND)=698.804 E(ANGL)=239.385 | | E(DIHE)=2809.943 E(IMPR)=63.518 E(VDW )=1868.213 E(ELEC)=-27561.190 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=53.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.457 grad(E)=1.052 E(BOND)=697.677 E(ANGL)=238.767 | | E(DIHE)=2809.940 E(IMPR)=63.602 E(VDW )=1870.163 E(ELEC)=-27564.029 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=53.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21825.471 grad(E)=0.977 E(BOND)=697.711 E(ANGL)=238.778 | | E(DIHE)=2809.939 E(IMPR)=63.487 E(VDW )=1870.025 E(ELEC)=-27563.834 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=53.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.755 grad(E)=0.689 E(BOND)=697.645 E(ANGL)=238.731 | | E(DIHE)=2809.921 E(IMPR)=63.026 E(VDW )=1871.356 E(ELEC)=-27566.777 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=53.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21828.181 grad(E)=0.945 E(BOND)=697.885 E(ANGL)=238.891 | | E(DIHE)=2809.918 E(IMPR)=63.279 E(VDW )=1872.256 E(ELEC)=-27568.709 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=53.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21830.767 grad(E)=1.237 E(BOND)=698.825 E(ANGL)=239.248 | | E(DIHE)=2810.132 E(IMPR)=62.884 E(VDW )=1874.535 E(ELEC)=-27574.592 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=53.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21830.768 grad(E)=1.261 E(BOND)=698.856 E(ANGL)=239.264 | | E(DIHE)=2810.136 E(IMPR)=62.903 E(VDW )=1874.582 E(ELEC)=-27574.708 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=53.598 | | E(COUP)=0.000 E(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 =-21832.796 grad(E)=1.239 E(BOND)=700.365 E(ANGL)=239.475 | | E(DIHE)=2810.251 E(IMPR)=62.428 E(VDW )=1876.996 E(ELEC)=-27580.497 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=53.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21832.895 grad(E)=0.994 E(BOND)=700.019 E(ANGL)=239.385 | | E(DIHE)=2810.228 E(IMPR)=62.200 E(VDW )=1876.558 E(ELEC)=-27579.470 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=53.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-21834.971 grad(E)=0.696 E(BOND)=700.103 E(ANGL)=238.670 | | E(DIHE)=2810.051 E(IMPR)=61.981 E(VDW )=1877.823 E(ELEC)=-27581.765 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=53.488 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21835.957 grad(E)=0.941 E(BOND)=700.788 E(ANGL)=238.154 | | E(DIHE)=2809.835 E(IMPR)=62.333 E(VDW )=1879.538 E(ELEC)=-27584.769 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=53.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21837.353 grad(E)=1.606 E(BOND)=701.400 E(ANGL)=237.567 | | E(DIHE)=2809.894 E(IMPR)=63.355 E(VDW )=1882.753 E(ELEC)=-27590.251 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=53.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21837.796 grad(E)=1.032 E(BOND)=701.034 E(ANGL)=237.660 | | E(DIHE)=2809.870 E(IMPR)=62.410 E(VDW )=1881.676 E(ELEC)=-27588.448 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=53.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.886 grad(E)=0.824 E(BOND)=701.565 E(ANGL)=237.593 | | E(DIHE)=2809.954 E(IMPR)=62.281 E(VDW )=1884.013 E(ELEC)=-27593.074 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=53.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21839.926 grad(E)=0.941 E(BOND)=701.725 E(ANGL)=237.630 | | E(DIHE)=2809.969 E(IMPR)=62.417 E(VDW )=1884.392 E(ELEC)=-27593.808 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=53.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21841.928 grad(E)=0.899 E(BOND)=702.428 E(ANGL)=237.920 | | E(DIHE)=2809.810 E(IMPR)=62.355 E(VDW )=1886.733 E(ELEC)=-27598.789 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=52.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21841.962 grad(E)=1.022 E(BOND)=702.582 E(ANGL)=237.998 | | E(DIHE)=2809.788 E(IMPR)=62.509 E(VDW )=1887.084 E(ELEC)=-27599.520 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=52.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.054 grad(E)=0.917 E(BOND)=703.175 E(ANGL)=238.197 | | E(DIHE)=2809.525 E(IMPR)=62.362 E(VDW )=1889.787 E(ELEC)=-27604.635 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=52.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21844.056 grad(E)=0.943 E(BOND)=703.205 E(ANGL)=238.211 | | E(DIHE)=2809.517 E(IMPR)=62.392 E(VDW )=1889.867 E(ELEC)=-27604.783 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=52.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.098 grad(E)=0.823 E(BOND)=702.731 E(ANGL)=237.876 | | E(DIHE)=2809.376 E(IMPR)=62.069 E(VDW )=1892.304 E(ELEC)=-27607.919 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=52.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21846.141 grad(E)=0.949 E(BOND)=702.720 E(ANGL)=237.868 | | E(DIHE)=2809.355 E(IMPR)=62.183 E(VDW )=1892.724 E(ELEC)=-27608.446 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=52.768 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21847.264 grad(E)=1.462 E(BOND)=701.750 E(ANGL)=237.652 | | E(DIHE)=2809.314 E(IMPR)=62.669 E(VDW )=1895.786 E(ELEC)=-27611.792 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=52.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21847.568 grad(E)=0.955 E(BOND)=701.955 E(ANGL)=237.647 | | E(DIHE)=2809.324 E(IMPR)=62.053 E(VDW )=1894.806 E(ELEC)=-27610.738 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=52.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.409 grad(E)=0.586 E(BOND)=701.326 E(ANGL)=237.562 | | E(DIHE)=2809.301 E(IMPR)=61.583 E(VDW )=1896.945 E(ELEC)=-27613.460 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=52.752 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21849.578 grad(E)=0.729 E(BOND)=701.235 E(ANGL)=237.636 | | E(DIHE)=2809.297 E(IMPR)=61.668 E(VDW )=1897.837 E(ELEC)=-27614.570 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=52.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.211 grad(E)=0.522 E(BOND)=701.624 E(ANGL)=237.643 | | E(DIHE)=2809.256 E(IMPR)=61.542 E(VDW )=1899.518 E(ELEC)=-27618.181 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=52.779 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.519 grad(E)=0.722 E(BOND)=702.167 E(ANGL)=237.840 | | E(DIHE)=2809.236 E(IMPR)=61.711 E(VDW )=1900.655 E(ELEC)=-27620.569 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=52.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21852.270 grad(E)=1.568 E(BOND)=702.681 E(ANGL)=237.467 | | E(DIHE)=2809.168 E(IMPR)=62.865 E(VDW )=1903.504 E(ELEC)=-27625.371 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=52.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0002 ----------------------- | Etotal =-21852.705 grad(E)=0.938 E(BOND)=702.364 E(ANGL)=237.522 | | E(DIHE)=2809.190 E(IMPR)=61.945 E(VDW )=1902.416 E(ELEC)=-27623.562 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=52.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.142 grad(E)=0.631 E(BOND)=702.369 E(ANGL)=237.127 | | E(DIHE)=2809.156 E(IMPR)=61.672 E(VDW )=1904.261 E(ELEC)=-27626.131 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=52.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21854.210 grad(E)=0.759 E(BOND)=702.445 E(ANGL)=237.075 | | E(DIHE)=2809.149 E(IMPR)=61.772 E(VDW )=1904.764 E(ELEC)=-27626.820 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=52.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.586 grad(E)=0.603 E(BOND)=702.302 E(ANGL)=236.760 | | E(DIHE)=2809.150 E(IMPR)=61.396 E(VDW )=1906.428 E(ELEC)=-27629.104 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=52.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21855.844 grad(E)=0.866 E(BOND)=702.372 E(ANGL)=236.664 | | E(DIHE)=2809.155 E(IMPR)=61.490 E(VDW )=1907.542 E(ELEC)=-27630.606 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=52.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.760 grad(E)=1.211 E(BOND)=703.171 E(ANGL)=236.819 | | E(DIHE)=2809.023 E(IMPR)=61.612 E(VDW )=1910.475 E(ELEC)=-27635.557 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=52.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21856.980 grad(E)=0.798 E(BOND)=702.847 E(ANGL)=236.715 | | E(DIHE)=2809.061 E(IMPR)=61.231 E(VDW )=1909.569 E(ELEC)=-27634.047 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=52.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.263 grad(E)=0.556 E(BOND)=703.510 E(ANGL)=236.897 | | E(DIHE)=2808.891 E(IMPR)=61.104 E(VDW )=1911.339 E(ELEC)=-27637.656 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=52.916 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.422 grad(E)=0.731 E(BOND)=703.955 E(ANGL)=237.064 | | E(DIHE)=2808.810 E(IMPR)=61.308 E(VDW )=1912.232 E(ELEC)=-27639.449 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=52.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21859.881 grad(E)=0.591 E(BOND)=704.435 E(ANGL)=237.143 | | E(DIHE)=2808.677 E(IMPR)=61.259 E(VDW )=1914.510 E(ELEC)=-27643.422 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=52.883 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21859.946 grad(E)=0.720 E(BOND)=704.650 E(ANGL)=237.217 | | E(DIHE)=2808.645 E(IMPR)=61.399 E(VDW )=1915.110 E(ELEC)=-27644.451 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=52.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21861.238 grad(E)=0.900 E(BOND)=704.314 E(ANGL)=236.797 | | E(DIHE)=2808.676 E(IMPR)=61.543 E(VDW )=1917.867 E(ELEC)=-27647.851 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=52.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21861.259 grad(E)=0.795 E(BOND)=704.316 E(ANGL)=236.819 | | E(DIHE)=2808.672 E(IMPR)=61.429 E(VDW )=1917.553 E(ELEC)=-27647.470 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=52.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21862.697 grad(E)=0.640 E(BOND)=704.018 E(ANGL)=236.497 | | E(DIHE)=2808.627 E(IMPR)=61.146 E(VDW )=1920.026 E(ELEC)=-27650.497 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=52.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21862.710 grad(E)=0.702 E(BOND)=704.020 E(ANGL)=236.487 | | E(DIHE)=2808.623 E(IMPR)=61.190 E(VDW )=1920.289 E(ELEC)=-27650.813 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=52.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21864.096 grad(E)=0.656 E(BOND)=704.224 E(ANGL)=236.592 | | E(DIHE)=2808.420 E(IMPR)=61.141 E(VDW )=1922.425 E(ELEC)=-27654.421 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=52.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21864.170 grad(E)=0.821 E(BOND)=704.374 E(ANGL)=236.685 | | E(DIHE)=2808.365 E(IMPR)=61.284 E(VDW )=1923.051 E(ELEC)=-27655.460 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=52.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21864.787 grad(E)=1.189 E(BOND)=705.093 E(ANGL)=237.241 | | E(DIHE)=2808.322 E(IMPR)=61.466 E(VDW )=1925.848 E(ELEC)=-27660.243 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=52.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21865.095 grad(E)=0.692 E(BOND)=704.750 E(ANGL)=236.982 | | E(DIHE)=2808.336 E(IMPR)=61.018 E(VDW )=1924.814 E(ELEC)=-27658.495 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=52.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.091 grad(E)=0.486 E(BOND)=704.668 E(ANGL)=236.909 | | E(DIHE)=2808.364 E(IMPR)=60.862 E(VDW )=1925.988 E(ELEC)=-27660.312 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=52.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.446 grad(E)=0.680 E(BOND)=704.789 E(ANGL)=236.964 | | E(DIHE)=2808.400 E(IMPR)=61.016 E(VDW )=1927.244 E(ELEC)=-27662.220 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=52.761 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21867.136 grad(E)=1.174 E(BOND)=704.516 E(ANGL)=236.490 | | E(DIHE)=2808.285 E(IMPR)=61.683 E(VDW )=1929.596 E(ELEC)=-27664.991 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=52.642 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21867.333 grad(E)=0.767 E(BOND)=704.534 E(ANGL)=236.591 | | E(DIHE)=2808.320 E(IMPR)=61.185 E(VDW )=1928.836 E(ELEC)=-27664.106 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=52.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.311 grad(E)=0.579 E(BOND)=704.326 E(ANGL)=236.295 | | E(DIHE)=2808.268 E(IMPR)=61.056 E(VDW )=1930.524 E(ELEC)=-27666.052 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=52.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21868.321 grad(E)=0.639 E(BOND)=704.323 E(ANGL)=236.276 | | E(DIHE)=2808.263 E(IMPR)=61.103 E(VDW )=1930.718 E(ELEC)=-27666.272 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=52.608 | | E(COUP)=0.000 E(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 =-21869.348 grad(E)=0.437 E(BOND)=704.369 E(ANGL)=236.275 | | E(DIHE)=2808.299 E(IMPR)=60.877 E(VDW )=1932.046 E(ELEC)=-27668.418 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=52.582 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.688 grad(E)=0.596 E(BOND)=704.640 E(ANGL)=236.423 | | E(DIHE)=2808.343 E(IMPR)=60.920 E(VDW )=1933.385 E(ELEC)=-27670.547 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=52.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-21870.885 grad(E)=0.739 E(BOND)=705.367 E(ANGL)=237.093 | | E(DIHE)=2808.309 E(IMPR)=60.938 E(VDW )=1935.663 E(ELEC)=-27675.326 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=52.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21870.885 grad(E)=0.743 E(BOND)=705.373 E(ANGL)=237.099 | | E(DIHE)=2808.309 E(IMPR)=60.941 E(VDW )=1935.676 E(ELEC)=-27675.354 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=52.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.436 grad(E)=1.082 E(BOND)=706.291 E(ANGL)=237.514 | | E(DIHE)=2808.251 E(IMPR)=61.230 E(VDW )=1937.931 E(ELEC)=-27679.763 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=52.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21871.663 grad(E)=0.655 E(BOND)=705.903 E(ANGL)=237.326 | | E(DIHE)=2808.269 E(IMPR)=60.830 E(VDW )=1937.134 E(ELEC)=-27678.220 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=52.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.571 grad(E)=0.469 E(BOND)=705.919 E(ANGL)=236.982 | | E(DIHE)=2808.195 E(IMPR)=60.809 E(VDW )=1938.161 E(ELEC)=-27679.788 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=52.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.863 grad(E)=0.673 E(BOND)=706.114 E(ANGL)=236.773 | | E(DIHE)=2808.127 E(IMPR)=61.043 E(VDW )=1939.171 E(ELEC)=-27681.304 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=52.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21873.335 grad(E)=1.180 E(BOND)=706.219 E(ANGL)=236.390 | | E(DIHE)=2808.108 E(IMPR)=61.616 E(VDW )=1941.283 E(ELEC)=-27684.238 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=52.685 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.610 grad(E)=0.690 E(BOND)=706.111 E(ANGL)=236.492 | | E(DIHE)=2808.114 E(IMPR)=61.071 E(VDW )=1940.479 E(ELEC)=-27683.134 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=52.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.592 grad(E)=0.498 E(BOND)=706.127 E(ANGL)=236.451 | | E(DIHE)=2808.152 E(IMPR)=60.850 E(VDW )=1941.873 E(ELEC)=-27685.336 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=52.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21874.700 grad(E)=0.652 E(BOND)=706.232 E(ANGL)=236.495 | | E(DIHE)=2808.173 E(IMPR)=60.912 E(VDW )=1942.521 E(ELEC)=-27686.344 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=52.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21875.557 grad(E)=0.783 E(BOND)=706.544 E(ANGL)=236.813 | | E(DIHE)=2808.132 E(IMPR)=60.934 E(VDW )=1944.312 E(ELEC)=-27689.700 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=52.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21875.571 grad(E)=0.692 E(BOND)=706.491 E(ANGL)=236.764 | | E(DIHE)=2808.136 E(IMPR)=60.858 E(VDW )=1944.111 E(ELEC)=-27689.327 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=52.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.657 grad(E)=0.486 E(BOND)=706.648 E(ANGL)=237.072 | | E(DIHE)=2808.082 E(IMPR)=60.506 E(VDW )=1945.714 E(ELEC)=-27692.177 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=52.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.728 grad(E)=0.604 E(BOND)=706.778 E(ANGL)=237.230 | | E(DIHE)=2808.066 E(IMPR)=60.527 E(VDW )=1946.249 E(ELEC)=-27693.111 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=52.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21877.755 grad(E)=0.558 E(BOND)=706.173 E(ANGL)=237.064 | | E(DIHE)=2807.947 E(IMPR)=60.498 E(VDW )=1947.935 E(ELEC)=-27694.880 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=52.860 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21877.782 grad(E)=0.655 E(BOND)=706.103 E(ANGL)=237.063 | | E(DIHE)=2807.928 E(IMPR)=60.576 E(VDW )=1948.260 E(ELEC)=-27695.215 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=52.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21878.309 grad(E)=1.048 E(BOND)=705.416 E(ANGL)=236.791 | | E(DIHE)=2807.874 E(IMPR)=60.989 E(VDW )=1950.361 E(ELEC)=-27697.203 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=52.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21878.485 grad(E)=0.665 E(BOND)=705.586 E(ANGL)=236.844 | | E(DIHE)=2807.890 E(IMPR)=60.608 E(VDW )=1949.655 E(ELEC)=-27696.543 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=52.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.340 grad(E)=0.470 E(BOND)=705.329 E(ANGL)=236.646 | | E(DIHE)=2807.876 E(IMPR)=60.584 E(VDW )=1951.059 E(ELEC)=-27698.315 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=52.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.382 grad(E)=0.570 E(BOND)=705.305 E(ANGL)=236.622 | | E(DIHE)=2807.875 E(IMPR)=60.682 E(VDW )=1951.449 E(ELEC)=-27698.800 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=52.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.223 grad(E)=0.501 E(BOND)=705.633 E(ANGL)=236.742 | | E(DIHE)=2807.822 E(IMPR)=60.713 E(VDW )=1952.659 E(ELEC)=-27701.321 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=52.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.294 grad(E)=0.658 E(BOND)=705.831 E(ANGL)=236.833 | | E(DIHE)=2807.804 E(IMPR)=60.852 E(VDW )=1953.134 E(ELEC)=-27702.299 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=52.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.857 grad(E)=0.891 E(BOND)=706.348 E(ANGL)=237.104 | | E(DIHE)=2807.790 E(IMPR)=61.006 E(VDW )=1954.778 E(ELEC)=-27705.423 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=52.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21880.954 grad(E)=0.617 E(BOND)=706.166 E(ANGL)=237.002 | | E(DIHE)=2807.793 E(IMPR)=60.785 E(VDW )=1954.319 E(ELEC)=-27704.559 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=52.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.792 grad(E)=0.406 E(BOND)=706.158 E(ANGL)=236.832 | | E(DIHE)=2807.807 E(IMPR)=60.613 E(VDW )=1955.352 E(ELEC)=-27706.041 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=52.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.021 grad(E)=0.533 E(BOND)=706.312 E(ANGL)=236.793 | | E(DIHE)=2807.826 E(IMPR)=60.660 E(VDW )=1956.253 E(ELEC)=-27707.310 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=52.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21882.997 grad(E)=0.455 E(BOND)=706.335 E(ANGL)=236.265 | | E(DIHE)=2807.731 E(IMPR)=60.627 E(VDW )=1957.599 E(ELEC)=-27709.003 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=52.743 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21883.047 grad(E)=0.565 E(BOND)=706.417 E(ANGL)=236.162 | | E(DIHE)=2807.706 E(IMPR)=60.710 E(VDW )=1957.988 E(ELEC)=-27709.483 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=52.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21883.633 grad(E)=0.968 E(BOND)=707.254 E(ANGL)=236.158 | | E(DIHE)=2807.494 E(IMPR)=61.083 E(VDW )=1959.565 E(ELEC)=-27712.687 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=52.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21883.765 grad(E)=0.656 E(BOND)=706.944 E(ANGL)=236.119 | | E(DIHE)=2807.555 E(IMPR)=60.773 E(VDW )=1959.087 E(ELEC)=-27711.728 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=52.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.427 grad(E)=0.616 E(BOND)=707.584 E(ANGL)=236.284 | | E(DIHE)=2807.444 E(IMPR)=60.838 E(VDW )=1960.139 E(ELEC)=-27714.227 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=52.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21884.431 grad(E)=0.569 E(BOND)=707.527 E(ANGL)=236.265 | | E(DIHE)=2807.452 E(IMPR)=60.799 E(VDW )=1960.061 E(ELEC)=-27714.045 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=52.774 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.111 grad(E)=0.421 E(BOND)=707.606 E(ANGL)=236.263 | | E(DIHE)=2807.400 E(IMPR)=60.784 E(VDW )=1960.715 E(ELEC)=-27715.402 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=52.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21885.209 grad(E)=0.572 E(BOND)=707.719 E(ANGL)=236.307 | | E(DIHE)=2807.373 E(IMPR)=60.923 E(VDW )=1961.077 E(ELEC)=-27716.142 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=52.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21885.786 grad(E)=0.775 E(BOND)=707.264 E(ANGL)=236.117 | | E(DIHE)=2807.244 E(IMPR)=61.145 E(VDW )=1962.005 E(ELEC)=-27717.163 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=52.885 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21885.827 grad(E)=0.606 E(BOND)=707.330 E(ANGL)=236.137 | | E(DIHE)=2807.270 E(IMPR)=60.992 E(VDW )=1961.813 E(ELEC)=-27716.956 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=52.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21886.582 grad(E)=0.452 E(BOND)=706.772 E(ANGL)=235.940 | | E(DIHE)=2807.142 E(IMPR)=60.841 E(VDW )=1962.513 E(ELEC)=-27717.451 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=52.899 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21886.621 grad(E)=0.553 E(BOND)=706.660 E(ANGL)=235.915 | | E(DIHE)=2807.107 E(IMPR)=60.889 E(VDW )=1962.715 E(ELEC)=-27717.590 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=52.907 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.231 grad(E)=0.622 E(BOND)=706.449 E(ANGL)=236.028 | | E(DIHE)=2806.932 E(IMPR)=61.030 E(VDW )=1963.363 E(ELEC)=-27718.740 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=52.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21887.235 grad(E)=0.574 E(BOND)=706.455 E(ANGL)=236.013 | | E(DIHE)=2806.945 E(IMPR)=60.987 E(VDW )=1963.314 E(ELEC)=-27718.655 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=52.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.969 grad(E)=0.398 E(BOND)=706.601 E(ANGL)=236.295 | | E(DIHE)=2806.860 E(IMPR)=60.958 E(VDW )=1963.898 E(ELEC)=-27720.258 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=52.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21887.997 grad(E)=0.473 E(BOND)=706.680 E(ANGL)=236.392 | | E(DIHE)=2806.840 E(IMPR)=61.021 E(VDW )=1964.043 E(ELEC)=-27720.644 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=52.891 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21888.719 grad(E)=0.348 E(BOND)=706.593 E(ANGL)=236.416 | | E(DIHE)=2806.801 E(IMPR)=61.022 E(VDW )=1964.574 E(ELEC)=-27721.759 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=52.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.855 grad(E)=0.483 E(BOND)=706.660 E(ANGL)=236.514 | | E(DIHE)=2806.781 E(IMPR)=61.134 E(VDW )=1964.933 E(ELEC)=-27722.495 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=52.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-21889.474 grad(E)=0.770 E(BOND)=706.209 E(ANGL)=236.159 | | E(DIHE)=2806.694 E(IMPR)=61.410 E(VDW )=1965.770 E(ELEC)=-27723.272 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=52.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21889.526 grad(E)=0.594 E(BOND)=706.262 E(ANGL)=236.206 | | E(DIHE)=2806.710 E(IMPR)=61.248 E(VDW )=1965.585 E(ELEC)=-27723.105 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=52.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.025 grad(E)=0.683 E(BOND)=706.182 E(ANGL)=236.033 | | E(DIHE)=2806.663 E(IMPR)=61.237 E(VDW )=1966.276 E(ELEC)=-27723.949 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=52.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21890.060 grad(E)=0.532 E(BOND)=706.173 E(ANGL)=236.051 | | E(DIHE)=2806.672 E(IMPR)=61.149 E(VDW )=1966.134 E(ELEC)=-27723.778 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=52.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.658 grad(E)=0.372 E(BOND)=706.359 E(ANGL)=236.042 | | E(DIHE)=2806.583 E(IMPR)=61.096 E(VDW )=1966.531 E(ELEC)=-27724.793 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=52.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21890.757 grad(E)=0.502 E(BOND)=706.540 E(ANGL)=236.081 | | E(DIHE)=2806.536 E(IMPR)=61.195 E(VDW )=1966.776 E(ELEC)=-27725.402 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=52.800 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21891.303 grad(E)=0.680 E(BOND)=707.050 E(ANGL)=236.361 | | E(DIHE)=2806.548 E(IMPR)=61.170 E(VDW )=1967.320 E(ELEC)=-27727.298 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=52.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21891.310 grad(E)=0.607 E(BOND)=706.983 E(ANGL)=236.322 | | E(DIHE)=2806.546 E(IMPR)=61.133 E(VDW )=1967.262 E(ELEC)=-27727.100 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=52.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.860 grad(E)=0.470 E(BOND)=707.377 E(ANGL)=236.612 | | E(DIHE)=2806.608 E(IMPR)=60.824 E(VDW )=1967.771 E(ELEC)=-27728.646 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=52.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21891.860 grad(E)=0.466 E(BOND)=707.373 E(ANGL)=236.609 | | E(DIHE)=2806.608 E(IMPR)=60.824 E(VDW )=1967.767 E(ELEC)=-27728.633 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=52.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.383 grad(E)=0.339 E(BOND)=707.166 E(ANGL)=236.497 | | E(DIHE)=2806.524 E(IMPR)=60.775 E(VDW )=1968.017 E(ELEC)=-27728.962 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=52.836 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0003 ----------------------- | Etotal =-21892.685 grad(E)=0.470 E(BOND)=707.041 E(ANGL)=236.449 | | E(DIHE)=2806.403 E(IMPR)=60.853 E(VDW )=1968.410 E(ELEC)=-27729.459 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=52.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-21893.106 grad(E)=0.901 E(BOND)=706.895 E(ANGL)=235.982 | | E(DIHE)=2806.330 E(IMPR)=61.421 E(VDW )=1968.925 E(ELEC)=-27730.242 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=52.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21893.239 grad(E)=0.585 E(BOND)=706.885 E(ANGL)=236.099 | | E(DIHE)=2806.351 E(IMPR)=61.067 E(VDW )=1968.752 E(ELEC)=-27729.987 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=52.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21893.774 grad(E)=0.476 E(BOND)=707.020 E(ANGL)=235.917 | | E(DIHE)=2806.355 E(IMPR)=61.142 E(VDW )=1969.086 E(ELEC)=-27730.863 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=52.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21893.774 grad(E)=0.460 E(BOND)=707.011 E(ANGL)=235.921 | | E(DIHE)=2806.355 E(IMPR)=61.129 E(VDW )=1969.075 E(ELEC)=-27730.834 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=52.810 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.259 grad(E)=0.348 E(BOND)=707.032 E(ANGL)=236.058 | | E(DIHE)=2806.349 E(IMPR)=61.057 E(VDW )=1969.246 E(ELEC)=-27731.548 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=52.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21894.378 grad(E)=0.504 E(BOND)=707.117 E(ANGL)=236.216 | | E(DIHE)=2806.349 E(IMPR)=61.139 E(VDW )=1969.387 E(ELEC)=-27732.118 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=52.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21894.804 grad(E)=0.699 E(BOND)=706.964 E(ANGL)=236.598 | | E(DIHE)=2806.324 E(IMPR)=61.142 E(VDW )=1969.657 E(ELEC)=-27732.964 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=52.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21894.845 grad(E)=0.529 E(BOND)=706.973 E(ANGL)=236.493 | | E(DIHE)=2806.329 E(IMPR)=61.052 E(VDW )=1969.594 E(ELEC)=-27732.773 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=52.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.304 grad(E)=0.468 E(BOND)=706.621 E(ANGL)=236.623 | | E(DIHE)=2806.307 E(IMPR)=60.949 E(VDW )=1969.784 E(ELEC)=-27733.021 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=52.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21895.304 grad(E)=0.461 E(BOND)=706.625 E(ANGL)=236.620 | | E(DIHE)=2806.307 E(IMPR)=60.947 E(VDW )=1969.782 E(ELEC)=-27733.018 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=52.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.768 grad(E)=0.367 E(BOND)=706.265 E(ANGL)=236.494 | | E(DIHE)=2806.322 E(IMPR)=60.873 E(VDW )=1969.891 E(ELEC)=-27733.005 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=52.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21895.818 grad(E)=0.489 E(BOND)=706.143 E(ANGL)=236.462 | | E(DIHE)=2806.329 E(IMPR)=60.928 E(VDW )=1969.942 E(ELEC)=-27732.997 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=52.626 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.289 grad(E)=0.480 E(BOND)=706.096 E(ANGL)=236.374 | | E(DIHE)=2806.360 E(IMPR)=60.883 E(VDW )=1970.103 E(ELEC)=-27733.458 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=52.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21896.292 grad(E)=0.442 E(BOND)=706.091 E(ANGL)=236.376 | | E(DIHE)=2806.357 E(IMPR)=60.862 E(VDW )=1970.091 E(ELEC)=-27733.423 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=52.593 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.811 grad(E)=0.325 E(BOND)=706.469 E(ANGL)=236.407 | | E(DIHE)=2806.324 E(IMPR)=60.816 E(VDW )=1970.198 E(ELEC)=-27734.413 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=52.582 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.884 grad(E)=0.433 E(BOND)=706.741 E(ANGL)=236.468 | | E(DIHE)=2806.308 E(IMPR)=60.876 E(VDW )=1970.260 E(ELEC)=-27734.944 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=52.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21897.174 grad(E)=0.808 E(BOND)=707.272 E(ANGL)=236.469 | | E(DIHE)=2806.333 E(IMPR)=60.960 E(VDW )=1970.368 E(ELEC)=-27736.053 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=52.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21897.270 grad(E)=0.520 E(BOND)=707.061 E(ANGL)=236.446 | | E(DIHE)=2806.323 E(IMPR)=60.801 E(VDW )=1970.330 E(ELEC)=-27735.685 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=52.588 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.731 grad(E)=0.347 E(BOND)=707.278 E(ANGL)=236.314 | | E(DIHE)=2806.353 E(IMPR)=60.597 E(VDW )=1970.414 E(ELEC)=-27736.180 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=52.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21897.749 grad(E)=0.408 E(BOND)=707.355 E(ANGL)=236.298 | | E(DIHE)=2806.361 E(IMPR)=60.596 E(VDW )=1970.436 E(ELEC)=-27736.299 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=52.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.169 grad(E)=0.341 E(BOND)=707.235 E(ANGL)=236.088 | | E(DIHE)=2806.354 E(IMPR)=60.578 E(VDW )=1970.526 E(ELEC)=-27736.428 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=52.593 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21898.251 grad(E)=0.498 E(BOND)=707.209 E(ANGL)=235.979 | | E(DIHE)=2806.352 E(IMPR)=60.670 E(VDW )=1970.590 E(ELEC)=-27736.514 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=52.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.551 grad(E)=0.686 E(BOND)=707.261 E(ANGL)=235.916 | | E(DIHE)=2806.349 E(IMPR)=60.834 E(VDW )=1970.769 E(ELEC)=-27737.085 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=52.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21898.609 grad(E)=0.470 E(BOND)=707.223 E(ANGL)=235.919 | | E(DIHE)=2806.349 E(IMPR)=60.684 E(VDW )=1970.716 E(ELEC)=-27736.922 | | E(HARM)=0.000 E(CDIH)=4.864 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.050 grad(E)=0.313 E(BOND)=707.359 E(ANGL)=235.928 | | E(DIHE)=2806.358 E(IMPR)=60.673 E(VDW )=1970.846 E(ELEC)=-27737.611 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=52.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21899.127 grad(E)=0.409 E(BOND)=707.496 E(ANGL)=235.968 | | E(DIHE)=2806.367 E(IMPR)=60.768 E(VDW )=1970.931 E(ELEC)=-27738.041 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=52.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21899.584 grad(E)=0.347 E(BOND)=707.661 E(ANGL)=235.811 | | E(DIHE)=2806.362 E(IMPR)=60.827 E(VDW )=1971.084 E(ELEC)=-27738.748 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=52.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21899.599 grad(E)=0.410 E(BOND)=707.721 E(ANGL)=235.792 | | E(DIHE)=2806.362 E(IMPR)=60.879 E(VDW )=1971.118 E(ELEC)=-27738.902 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=52.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21899.818 grad(E)=0.770 E(BOND)=707.470 E(ANGL)=235.452 | | E(DIHE)=2806.380 E(IMPR)=61.117 E(VDW )=1971.220 E(ELEC)=-27738.948 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=52.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21899.907 grad(E)=0.482 E(BOND)=707.532 E(ANGL)=235.553 | | E(DIHE)=2806.373 E(IMPR)=60.916 E(VDW )=1971.183 E(ELEC)=-27738.932 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=52.559 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.313 grad(E)=0.314 E(BOND)=707.221 E(ANGL)=235.381 | | E(DIHE)=2806.398 E(IMPR)=60.749 E(VDW )=1971.220 E(ELEC)=-27738.784 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=52.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21900.361 grad(E)=0.397 E(BOND)=707.112 E(ANGL)=235.326 | | E(DIHE)=2806.411 E(IMPR)=60.741 E(VDW )=1971.240 E(ELEC)=-27738.712 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=52.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.751 grad(E)=0.367 E(BOND)=706.991 E(ANGL)=235.493 | | E(DIHE)=2806.355 E(IMPR)=60.710 E(VDW )=1971.154 E(ELEC)=-27738.987 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=52.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21900.788 grad(E)=0.488 E(BOND)=706.976 E(ANGL)=235.583 | | E(DIHE)=2806.332 E(IMPR)=60.763 E(VDW )=1971.120 E(ELEC)=-27739.100 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=52.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.878 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.695 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.245 E(NOE)= 2.995 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.363 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.223 E(NOE)= 2.484 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.422 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.252 E(NOE)= 3.180 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.134 E(NOE)= 0.893 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.921 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.926 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.126 E(NOE)= 0.790 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.977 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.878 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.961 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.069 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.695 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.245 E(NOE)= 2.995 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.363 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.223 E(NOE)= 2.484 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.216 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.193 E(NOE)= 1.871 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.827 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 173 ========== set-i-atoms 116 GLN HA set-j-atoms 119 ILE HN R= 3.318 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.187 E(NOE)= 1.748 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.898 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.422 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.252 E(NOE)= 3.180 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.809 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.893 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.183 E(NOE)= 1.680 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.221 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.181 E(NOE)= 1.642 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.648 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.108 E(NOE)= 0.578 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.580 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.526 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.166 E(NOE)= 1.384 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.444 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.144 E(NOE)= 1.035 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.436 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.637 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.157 E(NOE)= 1.230 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.345 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.420 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.180 E(NOE)= 1.620 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.886 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 799 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB2 R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.140 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 1079 ========== set-i-atoms 25 GLU HA set-j-atoms 28 ASN HD21 28 ASN HD22 R= 5.232 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.299 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.159 E(NOE)= 1.270 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.267778E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.660 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.659756 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.270 1.329 -0.059 0.873 250.000 ( 31 N | 31 CA ) 1.396 1.458 -0.062 0.976 250.000 ( 39 C | 40 N ) 1.266 1.329 -0.063 1.007 250.000 ( 95 N | 95 CA ) 1.406 1.458 -0.052 0.666 250.000 ( 97 N | 97 CA ) 1.399 1.458 -0.059 0.857 250.000 ( 97 C | 98 N ) 1.276 1.329 -0.053 0.701 250.000 ( 99 CA | 99 C ) 1.475 1.525 -0.050 0.627 250.000 ( 111 N | 111 CA ) 1.404 1.458 -0.054 0.734 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189352E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 1 HT3 | 1 N | 1 CA ) 114.629 109.469 5.160 0.406 50.000 ( 3 N | 3 CA | 3 C ) 105.558 111.140 -5.581 2.372 250.000 ( 4 N | 4 CA | 4 HA ) 101.087 108.051 -6.964 0.739 50.000 ( 4 N | 4 CA | 4 CB ) 116.279 110.476 5.803 2.564 250.000 ( 4 HA | 4 CA | 4 C ) 102.378 108.991 -6.613 0.666 50.000 ( 14 N | 14 CA | 14 C ) 105.275 111.140 -5.864 2.619 250.000 ( 17 C | 18 N | 18 HN ) 113.927 119.249 -5.322 0.431 50.000 ( 31 HN | 31 N | 31 CA ) 113.584 119.237 -5.652 0.487 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.221 109.283 -6.063 0.560 50.000 ( 30 C | 31 N | 31 HN ) 125.064 119.249 5.815 0.515 50.000 ( 39 N | 39 CA | 39 C ) 105.602 111.140 -5.537 2.335 250.000 ( 39 HB | 39 CB | 39 OG1 ) 113.935 108.693 5.242 0.419 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.979 108.128 -5.149 0.404 50.000 ( 46 CA | 46 CB | 46 HB ) 100.298 108.278 -7.980 0.970 50.000 ( 63 CA | 63 CB | 63 HB2 ) 103.844 109.283 -5.439 0.451 50.000 ( 80 HN | 80 N | 80 CA ) 113.552 119.237 -5.685 0.492 50.000 ( 97 HN | 97 N | 97 CA ) 114.054 119.237 -5.183 0.409 50.000 ( 100 N | 100 CA | 100 HA ) 100.540 108.051 -7.511 0.859 50.000 ( 100 HA | 100 CA | 100 C ) 117.078 108.991 8.087 0.996 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.770 109.283 -6.513 0.646 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.525 109.283 -6.759 0.696 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.190 109.283 -5.094 0.395 50.000 ( 123 CB | 123 CG | 123 HG ) 101.953 109.249 -7.296 0.811 50.000 ( 123 HG | 123 CG | 123 CD1 ) 113.173 108.128 5.045 0.388 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.039 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03852 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 174.161 180.000 5.839 1.039 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 166.398 180.000 13.602 5.636 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 172.951 180.000 7.049 1.513 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -169.239 180.000 -10.761 3.527 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -173.197 180.000 -6.803 1.410 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 171.705 180.000 8.295 2.096 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -173.584 180.000 -6.416 1.254 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 172.529 180.000 7.471 1.700 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.652 180.000 -5.348 0.871 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.932 180.000 -5.068 0.782 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.332 180.000 5.668 0.978 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.939 180.000 6.061 1.119 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.266 180.000 6.734 1.381 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.402 180.000 -5.598 0.954 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.231 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.23109 (real) X-PLOR> evaluate ($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 5956 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5956 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 198179 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4362.898 grad(E)=2.464 E(BOND)=63.267 E(ANGL)=185.209 | | E(DIHE)=561.266 E(IMPR)=60.763 E(VDW )=-538.639 E(ELEC)=-4752.302 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=52.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5956 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_3.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5956 current= 0 HEAP: maximum use= 2728148 current use= 822672 X-PLOR: total CPU time= 1117.6800 s X-PLOR: entry time at 09:25:44 11-Sep-04 X-PLOR: exit time at 09:44:22 11-Sep-04